# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b671bc6-59b6-4f4f-ad2c-2d0ef2eb6f5b/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 RbBaTaS4 / Pnma (62) / materials id 867884](https://mdr.nims.go.jp/datasets/05a56c1d-7ed0-45b4-a393-affbb3c872d7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.352861109999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.958410970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.401455250000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.635985450000000, 0.750000000000000, 0.088501280000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.864014550000000, 0.250000000000000, 0.588501280000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.135985450000000, 0.750000000000000, 0.411498720000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.364014550000000, 0.250000000000000, 0.911498720000000 ] mass: 85.467800 - symbol: Ba # 5 coordinates: [ 0.979501650000000, 0.750000000000000, 0.825567880000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.520498350000000, 0.250000000000000, 0.325567880000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.479501650000000, 0.750000000000000, 0.674432120000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.020498350000000, 0.250000000000000, 0.174432120000000 ] mass: 137.327000 - symbol: Ta # 9 coordinates: [ 0.730178190000000, 0.750000000000000, 0.421080060000000 ] mass: 180.947880 - symbol: Ta # 10 coordinates: [ 0.769821810000000, 0.250000000000000, 0.921080060000000 ] mass: 180.947880 - symbol: Ta # 11 coordinates: [ 0.230178190000000, 0.750000000000000, 0.078919940000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.269821810000000, 0.250000000000000, 0.578919940000000 ] mass: 180.947880 - symbol: S # 13 coordinates: [ 0.805314200000000, 0.750000000000000, 0.595048820000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.694685800000000, 0.250000000000000, 0.095048820000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.305314200000000, 0.750000000000000, 0.904951180000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.194685800000000, 0.250000000000000, 0.404951180000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.987790940000000, 0.750000000000000, 0.086526820000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.512209060000000, 0.250000000000000, 0.586526820000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.487790940000000, 0.750000000000000, 0.413473180000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.012209060000000, 0.250000000000000, 0.913473180000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.816536830000000, 0.487985000000000, 0.336692900000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.683463170000000, 0.512015000000000, 0.836692900000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.316536830000000, 0.012015000000000, 0.163307100000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.183463170000000, 0.987985000000000, 0.663307100000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.183463170000000, 0.512015000000000, 0.663307100000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.316536830000000, 0.487985000000000, 0.163307100000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.683463170000000, 0.987985000000000, 0.836692900000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.816536830000000, 0.012015000000000, 0.336692900000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.106919154282192, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143710971414498, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080635697975848 ] # c*unit_cell: lattice: - [ 9.352861109999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.958410970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.401455250000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.635985450000000, 0.750000000000000, 0.088501280000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.864014550000000, 0.250000000000000, 0.588501280000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.135985450000000, 0.750000000000000, 0.411498720000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.364014550000000, 0.250000000000000, 0.911498720000000 ] mass: 85.467800 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.979501650000000, 0.750000000000000, 0.825567880000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.520498350000000, 0.250000000000000, 0.325567880000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.479501650000000, 0.750000000000000, 0.674432120000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.020498350000000, 0.250000000000000, 0.174432120000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.730178190000000, 0.750000000000000, 0.421080060000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.769821810000000, 0.250000000000000, 0.921080060000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.230178190000000, 0.750000000000000, 0.078919940000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.269821810000000, 0.250000000000000, 0.578919940000000 ] mass: 180.947880 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.805314200000000, 0.750000000000000, 0.595048820000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.694685800000000, 0.250000000000000, 0.095048820000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.305314200000000, 0.750000000000000, 0.904951180000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.194685800000000, 0.250000000000000, 0.404951180000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.987790940000000, 0.750000000000000, 0.086526820000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.512209060000000, 0.250000000000000, 0.586526820000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.487790940000000, 0.750000000000000, 0.413473180000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.012209060000000, 0.250000000000000, 0.913473180000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.816536830000000, 0.487985000000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.683463170000000, 0.512015000000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.316536830000000, 0.012015000000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.183463170000000, 0.987985000000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.183463170000000, 0.512015000000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.316536830000000, 0.487985000000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.683463170000000, 0.987985000000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.816536830000000, 0.012015000000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 18.705722219999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.916821940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.401455250000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.317992725000000, 0.375000000000000, 0.088501280000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.817992725000000, 0.375000000000000, 0.088501280000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.317992725000000, 0.875000000000000, 0.088501280000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.817992725000000, 0.875000000000000, 0.088501280000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.432007275000000, 0.125000000000000, 0.588501280000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.932007275000000, 0.125000000000000, 0.588501280000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.432007275000000, 0.625000000000000, 0.588501280000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.932007275000000, 0.625000000000000, 0.588501280000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.067992725000000, 0.375000000000000, 0.411498720000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.567992725000000, 0.375000000000000, 0.411498720000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.067992725000000, 0.875000000000000, 0.411498720000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.567992725000000, 0.875000000000000, 0.411498720000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.182007275000000, 0.125000000000000, 0.911498720000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.682007275000000, 0.125000000000000, 0.911498720000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.182007275000000, 0.625000000000000, 0.911498720000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.682007275000000, 0.625000000000000, 0.911498720000000 ] mass: 85.467800 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.489750825000000, 0.375000000000000, 0.825567880000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.989750825000000, 0.375000000000000, 0.825567880000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.489750825000000, 0.875000000000000, 0.825567880000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.989750825000000, 0.875000000000000, 0.825567880000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.260249175000000, 0.125000000000000, 0.325567880000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.760249175000000, 0.125000000000000, 0.325567880000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.260249175000000, 0.625000000000000, 0.325567880000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.760249175000000, 0.625000000000000, 0.325567880000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.239750825000000, 0.375000000000000, 0.674432120000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.739750825000000, 0.375000000000000, 0.674432120000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.239750825000000, 0.875000000000000, 0.674432120000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.739750825000000, 0.875000000000000, 0.674432120000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.010249175000000, 0.125000000000000, 0.174432120000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.510249175000000, 0.125000000000000, 0.174432120000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.010249175000000, 0.625000000000000, 0.174432120000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.510249175000000, 0.625000000000000, 0.174432120000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ta # 33 coordinates: [ 0.365089095000000, 0.375000000000000, 0.421080060000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 34 coordinates: [ 0.865089095000000, 0.375000000000000, 0.421080060000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 35 coordinates: [ 0.365089095000000, 0.875000000000000, 0.421080060000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 36 coordinates: [ 0.865089095000000, 0.875000000000000, 0.421080060000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 37 coordinates: [ 0.384910905000000, 0.125000000000000, 0.921080060000000 ] mass: 180.947880 reduced_to: 37 - symbol: Ta # 38 coordinates: [ 0.884910905000000, 0.125000000000000, 0.921080060000000 ] mass: 180.947880 reduced_to: 37 - symbol: Ta # 39 coordinates: [ 0.384910905000000, 0.625000000000000, 0.921080060000000 ] mass: 180.947880 reduced_to: 37 - symbol: Ta # 40 coordinates: [ 0.884910905000000, 0.625000000000000, 0.921080060000000 ] mass: 180.947880 reduced_to: 37 - symbol: Ta # 41 coordinates: [ 0.115089095000000, 0.375000000000000, 0.078919940000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 42 coordinates: [ 0.615089095000000, 0.375000000000000, 0.078919940000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 43 coordinates: [ 0.115089095000000, 0.875000000000000, 0.078919940000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 44 coordinates: [ 0.615089095000000, 0.875000000000000, 0.078919940000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 45 coordinates: [ 0.134910905000000, 0.125000000000000, 0.578919940000000 ] mass: 180.947880 reduced_to: 45 - symbol: Ta # 46 coordinates: [ 0.634910905000000, 0.125000000000000, 0.578919940000000 ] mass: 180.947880 reduced_to: 45 - symbol: Ta # 47 coordinates: [ 0.134910905000000, 0.625000000000000, 0.578919940000000 ] mass: 180.947880 reduced_to: 45 - symbol: Ta # 48 coordinates: [ 0.634910905000000, 0.625000000000000, 0.578919940000000 ] mass: 180.947880 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.402657100000000, 0.375000000000000, 0.595048820000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.902657100000000, 0.375000000000000, 0.595048820000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.402657100000000, 0.875000000000000, 0.595048820000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.902657100000000, 0.875000000000000, 0.595048820000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.347342900000000, 0.125000000000000, 0.095048820000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.847342900000000, 0.125000000000000, 0.095048820000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.347342900000000, 0.625000000000000, 0.095048820000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.847342900000000, 0.625000000000000, 0.095048820000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.152657100000000, 0.375000000000000, 0.904951180000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.652657100000000, 0.375000000000000, 0.904951180000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.152657100000000, 0.875000000000000, 0.904951180000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.652657100000000, 0.875000000000000, 0.904951180000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.097342900000000, 0.125000000000000, 0.404951180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.597342900000000, 0.125000000000000, 0.404951180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.097342900000000, 0.625000000000000, 0.404951180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.597342900000000, 0.625000000000000, 0.404951180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.493895470000000, 0.375000000000000, 0.086526820000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.993895470000000, 0.375000000000000, 0.086526820000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.493895470000000, 0.875000000000000, 0.086526820000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.993895470000000, 0.875000000000000, 0.086526820000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.256104530000000, 0.125000000000000, 0.586526820000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.756104530000000, 0.125000000000000, 0.586526820000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.256104530000000, 0.625000000000000, 0.586526820000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.756104530000000, 0.625000000000000, 0.586526820000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.243895470000000, 0.375000000000000, 0.413473180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.743895470000000, 0.375000000000000, 0.413473180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.243895470000000, 0.875000000000000, 0.413473180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.743895470000000, 0.875000000000000, 0.413473180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.006104530000000, 0.125000000000000, 0.913473180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.506104530000000, 0.125000000000000, 0.913473180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.006104530000000, 0.625000000000000, 0.913473180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.506104530000000, 0.625000000000000, 0.913473180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.408268415000000, 0.243992500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.908268415000000, 0.243992500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.408268415000000, 0.743992500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.908268415000000, 0.743992500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.341731585000000, 0.256007500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.841731585000000, 0.256007500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.341731585000000, 0.756007500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.841731585000000, 0.756007500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.158268415000000, 0.006007500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.658268415000000, 0.006007500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.158268415000000, 0.506007500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.658268415000000, 0.506007500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.091731585000000, 0.493992500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.591731585000000, 0.493992500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.091731585000000, 0.993992500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.591731585000000, 0.993992500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.091731585000000, 0.256007500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.591731585000000, 0.256007500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.091731585000000, 0.756007500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.591731585000000, 0.756007500000000, 0.663307100000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.158268415000000, 0.243992500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.658268415000000, 0.243992500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.158268415000000, 0.743992500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.658268415000000, 0.743992500000000, 0.163307100000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.341731585000000, 0.493992500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.841731585000000, 0.493992500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.341731585000000, 0.993992500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.841731585000000, 0.993992500000000, 0.836692900000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.408268415000000, 0.006007500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.908268415000000, 0.006007500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.408268415000000, 0.506007500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.908268415000000, 0.506007500000000, 0.336692900000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.504111430000000, 0.000000000000000, -0.070687270000000 ] - [ 0.000000000000000, 1.226835830000000, 0.000000000000000 ] - [ 0.008340730000000, 0.000000000000000, 1.164963850000000 ]- # 2 (Rb) - [ 1.504111430000000, 0.000000000000000, 0.070687270000000 ] - [ 0.000000000000000, 1.226835830000000, 0.000000000000000 ] - [ -0.008340730000000, 0.000000000000000, 1.164963850000000 ]- # 3 (Rb) - [ 1.504111430000000, 0.000000000000000, 0.070687270000000 ] - [ 0.000000000000000, 1.226835830000000, 0.000000000000000 ] - [ -0.008340730000000, 0.000000000000000, 1.164963850000000 ]- # 4 (Rb) - [ 1.504111430000000, 0.000000000000000, -0.070687270000000 ] - [ 0.000000000000000, 1.226835830000000, 0.000000000000000 ] - [ 0.008340730000000, 0.000000000000000, 1.164963850000000 ]- # 5 (Ba) - [ 2.684938640000000, 0.000000000000000, 0.103394970000000 ] - [ 0.000000000000000, 2.879966800000000, 0.000000000000000 ] - [ -0.039582650000000, 0.000000000000000, 2.996342280000000 ]- # 6 (Ba) - [ 2.684938640000000, 0.000000000000000, -0.103394970000000 ] - [ 0.000000000000000, 2.879966800000000, 0.000000000000000 ] - [ 0.039582650000000, 0.000000000000000, 2.996342280000000 ]- # 7 (Ba) - [ 2.684938640000000, 0.000000000000000, -0.103394970000000 ] - [ 0.000000000000000, 2.879966800000000, 0.000000000000000 ] - [ 0.039582650000000, 0.000000000000000, 2.996342280000000 ]- # 8 (Ba) - [ 2.684938640000000, 0.000000000000000, 0.103394970000000 ] - [ 0.000000000000000, 2.879966800000000, 0.000000000000000 ] - [ -0.039582650000000, 0.000000000000000, 2.996342280000000 ]- # 9 (Ta) - [ 2.305590770000000, 0.000000000000000, -0.043212010000000 ] - [ 0.000000000000000, 2.997669240000000, 0.000000000000000 ] - [ -0.213967640000000, 0.000000000000000, 2.571171100000000 ]- # 10 (Ta) - [ 2.305590770000000, 0.000000000000000, 0.043212010000000 ] - [ 0.000000000000000, 2.997669240000000, 0.000000000000000 ] - [ 0.213967640000000, 0.000000000000000, 2.571171100000000 ]- # 11 (Ta) - [ 2.305590770000000, 0.000000000000000, 0.043212010000000 ] - [ 0.000000000000000, 2.997669240000000, 0.000000000000000 ] - [ 0.213967640000000, 0.000000000000000, 2.571171100000000 ]- # 12 (Ta) - [ 2.305590770000000, 0.000000000000000, -0.043212010000000 ] - [ 0.000000000000000, 2.997669240000000, 0.000000000000000 ] - [ -0.213967640000000, 0.000000000000000, 2.571171100000000 ]- # 13 (S) - [ -1.273341950000000, 0.000000000000000, -0.748776610000000 ] - [ 0.000000000000000, -0.812283560000000, 0.000000000000000 ] - [ -0.517904640000000, 0.000000000000000, -3.109816930000000 ]- # 14 (S) - [ -1.273341950000000, 0.000000000000000, 0.748776610000000 ] - [ 0.000000000000000, -0.812283560000000, 0.000000000000000 ] - [ 0.517904640000000, 0.000000000000000, -3.109816930000001 ]- # 15 (S) - [ -1.273341950000000, 0.000000000000000, 0.748776610000000 ] - [ 0.000000000000000, -0.812283560000000, 0.000000000000000 ] - [ 0.517904640000000, 0.000000000000000, -3.109816930000001 ]- # 16 (S) - [ -1.273341950000000, 0.000000000000000, -0.748776610000000 ] - [ 0.000000000000000, -0.812283560000000, 0.000000000000000 ] - [ -0.517904640000000, 0.000000000000000, -3.109816930000001 ]- # 17 (S) - [ -2.665883430000000, 0.000000000000000, -0.162304150000000 ] - [ 0.000000000000000, -1.018593530000000, 0.000000000000000 ] - [ -0.070293320000000, 0.000000000000000, -0.971805970000000 ]- # 18 (S) - [ -2.665883430000000, 0.000000000000000, 0.162304150000000 ] - [ 0.000000000000000, -1.018593530000000, 0.000000000000000 ] - [ 0.070293320000000, 0.000000000000000, -0.971805970000000 ]- # 19 (S) - [ -2.665883430000000, 0.000000000000000, 0.162304150000000 ] - [ 0.000000000000000, -1.018593530000000, 0.000000000000000 ] - [ 0.070293320000000, 0.000000000000000, -0.971805970000000 ]- # 20 (S) - [ -2.665883430000000, 0.000000000000000, -0.162304150000000 ] - [ 0.000000000000000, -1.018593530000000, 0.000000000000000 ] - [ -0.070293320000000, 0.000000000000000, -0.971805970000000 ]- # 21 (S) - [ -1.277707730000000, 0.486552230000000, 0.518530740000000 ] - [ 0.597493610000000, -2.636797390000000, -1.030462290000000 ] - [ 0.409709130000000, -1.022522130000000, -1.325427160000000 ]- # 22 (S) - [ -1.277707730000000, 0.486552230000000, -0.518530740000000 ] - [ 0.597493610000000, -2.636797390000000, 1.030462290000000 ] - [ -0.409709130000000, 1.022522130000000, -1.325427160000000 ]- # 23 (S) - [ -1.277707730000000, -0.486552230000000, -0.518530740000000 ] - [ -0.597493610000000, -2.636797390000000, -1.030462290000000 ] - [ -0.409709130000000, -1.022522130000000, -1.325427160000000 ]- # 24 (S) - [ -1.277707730000000, -0.486552230000000, 0.518530740000000 ] - [ -0.597493610000000, -2.636797390000000, 1.030462290000000 ] - [ 0.409709130000000, 1.022522130000000, -1.325427160000000 ]- # 25 (S) - [ -1.277707730000000, 0.486552230000000, 0.518530740000000 ] - [ 0.597493610000000, -2.636797390000000, -1.030462290000000 ] - [ 0.409709130000000, -1.022522130000000, -1.325427160000000 ]- # 26 (S) - [ -1.277707730000000, 0.486552230000000, -0.518530740000000 ] - [ 0.597493610000000, -2.636797390000000, 1.030462290000000 ] - [ -0.409709130000000, 1.022522130000000, -1.325427160000000 ]- # 27 (S) - [ -1.277707730000000, -0.486552230000000, -0.518530740000000 ] - [ -0.597493610000000, -2.636797390000000, -1.030462290000000 ] - [ -0.409709130000000, -1.022522130000000, -1.325427160000000 ]- # 28 (S) - [ -1.277707730000000, -0.486552230000000, 0.518530740000000 ] - [ -0.597493610000000, -2.636797390000000, 1.030462290000000 ] - [ 0.409709130000000, 1.022522130000000, -1.325427160000000 ]dielectric_constant: - [ 4.639604820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.180947900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.929692030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0229879800000000, 0.0000000000000000, -0.0012361800000000 ] - [ -0.0026753300000000, 0.0000000000000000, -0.0037618000000000 ] - [ -0.0035456000000000, 0.0000000000000000, -0.0036754800000000 ] - [ -0.0031222300000000, 0.0000000000000000, -0.0037616800000000 ] - [ 0.0032258000000000, -0.0000840800000000, -0.0037213200000000 ] - [ 0.0034258500000000, 0.0000233000000000, -0.0037253900000000 ] - [ 0.0032258000000000, 0.0000840800000000, -0.0037213200000000 ] - [ 0.0034258500000000, -0.0000233000000000, -0.0037253900000000 ] - [ -0.0031757200000000, 0.0000000000000000, 0.0033957200000000 ] - [ -0.0031761800000000, 0.0000000000000000, 0.0039941100000000 ] - [ -0.0032888700000000, 0.0000000000000000, 0.0037131800000000 ] - [ -0.0032893800000000, 0.0000000000000000, 0.0037518100000000 ] - [ 0.0031978600000000, 0.0006627500000000, 0.0041412400000000 ] - [ 0.0035028900000000, -0.0001372000000000, 0.0036554700000000 ] - [ 0.0031978600000000, -0.0006627500000000, 0.0041412400000000 ] - [ 0.0035028900000000, 0.0001372000000000, 0.0036554700000000 ] - [ -0.0050641600000000, 0.0000000000000000, -0.0032508300000000 ] - [ -0.0048736800000000, 0.0000000000000000, -0.0005218200000000 ] - [ -0.0056304800000000, 0.0000000000000000, -0.0013317300000000 ] - [ -0.0055433500000000, 0.0000000000000000, -0.0011715900000000 ] - [ 0.0046692600000000, 0.0006160700000000, -0.0018146300000000 ] - [ 0.0061797000000000, -0.0001243400000000, -0.0011221100000000 ] - [ 0.0046692600000000, -0.0006160700000000, -0.0018146300000000 ] - [ 0.0061797000000000, 0.0001243400000000, -0.0011221100000000 ] - [ -0.0064886400000000, 0.0000000000000000, 0.0017108600000000 ] - [ -0.0051699800000000, 0.0000000000000000, 0.0010576100000000 ] - [ -0.0061049800000000, 0.0000000000000000, 0.0011984100000000 ] - [ -0.0053519000000000, 0.0000000000000000, 0.0012624000000000 ] - [ 0.0063748500000000, 0.0006708900000000, 0.0010436800000000 ] - [ 0.0057505300000000, -0.0010737100000000, 0.0015120400000000 ] - [ 0.0063748500000000, -0.0006708900000000, 0.0010436800000000 ] - [ 0.0057505300000000, 0.0010737100000000, 0.0015120400000000 ] - [ 0.0018531400000000, 0.0000000000000000, -0.0113843900000000 ] - [ 0.0040675600000000, 0.0000000000000000, -0.0126815500000000 ] - [ 0.0032607600000000, 0.0000000000000000, -0.0125667700000000 ] - [ 0.0038687900000000, 0.0000000000000000, -0.0126431200000000 ] - [ -0.0037587100000000, -0.0010898400000000, -0.0132530800000000 ] - [ -0.0031734900000000, 0.0000667700000000, -0.0125873500000000 ] - [ -0.0037587100000000, 0.0010898400000000, -0.0132530800000000 ] - [ -0.0031734900000000, -0.0000667700000000, -0.0125873500000000 ] - [ 0.0116645100000000, 0.0000000000000000, 0.0129861700000000 ] - [ 0.0074503100000000, 0.0000000000000000, 0.0124762900000000 ] - [ 0.0037585500000000, 0.0000000000000000, 0.0129081500000000 ] - [ 0.0035767000000000, 0.0000000000000000, 0.0124620000000000 ] - [ -0.0040714100000000, 0.0002230000000000, 0.0125101400000000 ] - [ -0.0033047600000000, -0.0001368200000000, 0.0126690900000000 ] - [ -0.0040714100000000, -0.0002230000000000, 0.0125101400000000 ] - [ -0.0033047600000000, 0.0001368200000000, 0.0126690900000000 ] - [ -0.0015341500000000, 0.0000000000000000, 0.0026680600000000 ] - [ -0.0019039400000000, 0.0000000000000000, 0.0027014500000000 ] - [ -0.0016285700000000, 0.0000000000000000, 0.0029091300000000 ] - [ -0.0018164100000000, 0.0000000000000000, 0.0027639900000000 ] - [ 0.0025735700000000, -0.0001584400000000, 0.0026237000000000 ] - [ 0.0014132800000000, -0.0000273900000000, 0.0029600300000000 ] - [ 0.0025735700000000, 0.0001584400000000, 0.0026237000000000 ] - [ 0.0014132800000000, 0.0000273900000000, 0.0029600300000000 ] - [ -0.0022412400000000, 0.0000000000000000, -0.0035770100000000 ] - [ -0.0021953900000000, 0.0000000000000000, -0.0017081400000000 ] - [ -0.0015430700000000, 0.0000000000000000, -0.0030615200000000 ] - [ -0.0018531100000000, 0.0000000000000000, -0.0026795200000000 ] - [ 0.0017882200000000, -0.0001116300000000, -0.0025073500000000 ] - [ 0.0016206600000000, 0.0000612400000000, -0.0030069200000000 ] - [ 0.0017882200000000, 0.0001116300000000, -0.0025073500000000 ] - [ 0.0016206600000000, -0.0000612400000000, -0.0030069200000000 ] - [ 0.0069841600000000, 0.0000000000000000, 0.0036008400000000 ] - [ -0.0003066800000000, 0.0000000000000000, 0.0035182400000000 ] - [ 0.0015853100000000, 0.0000000000000000, 0.0036505600000000 ] - [ 0.0013996600000000, 0.0000000000000000, 0.0036781300000000 ] - [ -0.0010839500000000, -0.0000071400000000, 0.0036931400000000 ] - [ -0.0018996100000000, 0.0000025500000000, 0.0036788100000000 ] - [ -0.0010839500000000, 0.0000071400000000, 0.0036931400000000 ] - [ -0.0018996100000000, -0.0000025500000000, 0.0036788100000000 ] - [ 0.0030178400000000, 0.0000000000000000, -0.0032474500000000 ] - [ 0.0010465900000000, 0.0000000000000000, -0.0036914600000000 ] - [ 0.0019664400000000, 0.0000000000000000, -0.0036671000000000 ] - [ 0.0012591300000000, 0.0000000000000000, -0.0036629700000000 ] - [ -0.0020359700000000, -0.0001695600000000, -0.0037955000000000 ] - [ -0.0013184400000000, 0.0002940400000000, -0.0035003600000000 ] - [ -0.0020359700000000, 0.0001695600000000, -0.0037955000000000 ] - [ -0.0013184400000000, -0.0002940400000000, -0.0035003600000000 ] - [ -0.0029798200000000, 0.0032057600000000, 0.0051666900000000 ] - [ -0.0037694400000000, 0.0036110000000000, 0.0060090900000000 ] - [ -0.0033254100000000, 0.0033902500000000, 0.0057343100000000 ] - [ -0.0036911500000000, 0.0036010400000000, 0.0059544800000000 ] - [ 0.0044226100000000, -0.0035544600000000, 0.0060229600000000 ] - [ 0.0032099000000000, -0.0034552300000000, 0.0057279300000000 ] - [ 0.0037282400000000, -0.0038152100000000, 0.0060380200000000 ] - [ 0.0033352500000000, -0.0033802900000000, 0.0057446200000000 ] - [ -0.0034156300000000, -0.0037623400000000, -0.0058570800000000 ] - [ -0.0036188000000000, -0.0033751500000000, -0.0058301200000000 ] - [ -0.0029482200000000, -0.0036812400000000, -0.0059276000000000 ] - [ -0.0041107500000000, -0.0045043000000000, -0.0063974800000000 ] - [ 0.0035918600000000, 0.0037482400000000, -0.0060860800000000 ] - [ 0.0033783400000000, 0.0033161100000000, -0.0056609200000000 ] - [ 0.0035152400000000, 0.0034054800000000, -0.0058151200000000 ] - [ 0.0034774400000000, 0.0035604500000000, -0.0058395800000000 ] - [ 0.0035918600000000, -0.0037482400000000, -0.0060860800000000 ] - [ 0.0033783400000000, -0.0033161100000000, -0.0056609200000000 ] - [ 0.0035152400000000, -0.0034054800000000, -0.0058151200000000 ] - [ 0.0034774400000000, -0.0035604500000000, -0.0058395800000000 ] - [ -0.0029482200000000, 0.0036812400000000, -0.0059276000000000 ] - [ -0.0041107500000000, 0.0045043000000000, -0.0063974800000000 ] - [ -0.0034156300000000, 0.0037623400000000, -0.0058570800000000 ] - [ -0.0036188000000000, 0.0033751500000000, -0.0058301200000000 ] - [ 0.0044226100000000, 0.0035544600000000, 0.0060229600000000 ] - [ 0.0032099000000000, 0.0034552300000000, 0.0057279300000000 ] - [ 0.0037282400000000, 0.0038152100000000, 0.0060380200000000 ] - [ 0.0033352500000000, 0.0033802900000000, 0.0057446200000000 ] - [ -0.0033254100000000, -0.0033902500000000, 0.0057343100000000 ] - [ -0.0036911500000000, -0.0036010400000000, 0.0059544800000000 ] - [ -0.0029798200000000, -0.0032057600000000, 0.0051666900000000 ] - [ -0.0037694400000000, -0.0036110000000000, 0.0060090900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0162922000000000, 0.0000000000000000, -0.0062441600000000 ] - [ -0.0039273500000000, 0.0000000000000000, -0.0037152200000000 ] - [ -0.0030555500000000, 0.0000000000000000, -0.0038022900000000 ] - [ -0.0034803200000000, 0.0000000000000000, -0.0037152100000000 ] - [ 0.0033757500000000, 0.0000844900000000, -0.0037548900000000 ] - [ 0.0031766900000000, -0.0000235000000000, -0.0037516400000000 ] - [ 0.0033757500000000, -0.0000844900000000, -0.0037548900000000 ] - [ 0.0031766900000000, 0.0000235000000000, -0.0037516400000000 ] - [ -0.0034265000000000, 0.0000000000000000, 0.0040824200000000 ] - [ -0.0034269300000000, 0.0000000000000000, 0.0034842800000000 ] - [ -0.0033131200000000, 0.0000000000000000, 0.0037638800000000 ] - [ -0.0033136200000000, 0.0000000000000000, 0.0037251400000000 ] - [ 0.0034065500000000, -0.0006653800000000, 0.0033341200000000 ] - [ 0.0030989700000000, 0.0001365100000000, 0.0038211300000000 ] - [ 0.0034065500000000, 0.0006653800000000, 0.0033341200000000 ] - [ 0.0030989700000000, -0.0001365100000000, 0.0038211300000000 ] - [ -0.0062617800000000, 0.0000000000000000, 0.0007377600000000 ] - [ -0.0064533400000000, 0.0000000000000000, -0.0019771300000000 ] - [ -0.0056982700000000, 0.0000000000000000, -0.0011639200000000 ] - [ -0.0057818400000000, 0.0000000000000000, -0.0013245700000000 ] - [ 0.0066619700000000, -0.0006146200000000, -0.0006839600000000 ] - [ 0.0051463500000000, 0.0001233500000000, -0.0013731100000000 ] - [ 0.0066619700000000, 0.0006146200000000, -0.0006839600000000 ] - [ 0.0051463500000000, -0.0001233500000000, -0.0013731100000000 ] - [ -0.0048320500000000, 0.0000000000000000, 0.0007856200000000 ] - [ -0.0061561600000000, 0.0000000000000000, 0.0014374600000000 ] - [ -0.0052186200000000, 0.0000000000000000, 0.0012983800000000 ] - [ -0.0059746200000000, 0.0000000000000000, 0.0012334500000000 ] - [ 0.0049505800000000, -0.0006727500000000, 0.0014534200000000 ] - [ 0.0055737800000000, 0.0010649700000000, 0.0009853100000000 ] - [ 0.0049505800000000, 0.0006727500000000, 0.0014534200000000 ] - [ 0.0055737800000000, -0.0010649700000000, 0.0009853100000000 ] - [ 0.0053734700000000, 0.0000000000000000, -0.0138516000000000 ] - [ 0.0031579400000000, 0.0000000000000000, -0.0125485800000000 ] - [ 0.0039660700000000, 0.0000000000000000, -0.0126636900000000 ] - [ 0.0033564700000000, 0.0000000000000000, -0.0125871200000000 ] - [ -0.0034765000000000, 0.0010956300000000, -0.0119770000000000 ] - [ -0.0040521400000000, -0.0000675100000000, -0.0126431900000000 ] - [ -0.0034765000000000, -0.0010956300000000, -0.0119770000000000 ] - [ -0.0040521400000000, 0.0000675100000000, -0.0126431900000000 ] - [ -0.0045762900000000, 0.0000000000000000, 0.0122437200000000 ] - [ -0.0001747500000000, 0.0000000000000000, 0.0127527800000000 ] - [ 0.0034673500000000, 0.0000000000000000, 0.0123211600000000 ] - [ 0.0036461100000000, 0.0000000000000000, 0.0127673300000000 ] - [ -0.0031517900000000, -0.0002237500000000, 0.0127201900000000 ] - [ -0.0039211500000000, 0.0001362200000000, 0.0125613300000000 ] - [ -0.0031517900000000, 0.0002237500000000, 0.0127201900000000 ] - [ -0.0039211500000000, -0.0001362200000000, 0.0125613300000000 ] - [ -0.0019018500000000, 0.0000000000000000, 0.0029750000000000 ] - [ -0.0015318400000000, 0.0000000000000000, 0.0029422300000000 ] - [ -0.0018070500000000, 0.0000000000000000, 0.0027342200000000 ] - [ -0.0016194700000000, 0.0000000000000000, 0.0028796200000000 ] - [ 0.0008615300000000, 0.0001601600000000, 0.0030187200000000 ] - [ 0.0020221600000000, 0.0000279400000000, 0.0026832800000000 ] - [ 0.0008615300000000, -0.0001601600000000, 0.0030187200000000 ] - [ 0.0020221600000000, -0.0000279400000000, 0.0026832800000000 ] - [ -0.0012204200000000, 0.0000000000000000, -0.0020765200000000 ] - [ -0.0012439000000000, 0.0000000000000000, -0.0039314300000000 ] - [ -0.0018938300000000, 0.0000000000000000, -0.0025807200000000 ] - [ -0.0015821300000000, 0.0000000000000000, -0.0029637300000000 ] - [ 0.0016470000000000, 0.0001120800000000, -0.0031372400000000 ] - [ 0.0018158300000000, -0.0000610500000000, -0.0026369100000000 ] - [ 0.0016470000000000, -0.0001120800000000, -0.0031372400000000 ] - [ 0.0018158300000000, 0.0000610500000000, -0.0026369100000000 ] - [ -0.0035207400000000, 0.0000000000000000, 0.0037402000000000 ] - [ 0.0034488500000000, 0.0000000000000000, 0.0038257400000000 ] - [ 0.0015470600000000, 0.0000000000000000, 0.0036943300000000 ] - [ 0.0017294800000000, 0.0000000000000000, 0.0036662000000000 ] - [ -0.0020478500000000, 0.0000069900000000, 0.0036530800000000 ] - [ -0.0012294900000000, -0.0000024000000000, 0.0036673900000000 ] - [ -0.0020478500000000, -0.0000069900000000, 0.0036530800000000 ] - [ -0.0012294900000000, 0.0000024000000000, 0.0036673900000000 ] - [ 0.0001071000000000, 0.0000000000000000, -0.0040970300000000 ] - [ 0.0020834000000000, 0.0000000000000000, -0.0036551500000000 ] - [ 0.0011622400000000, 0.0000000000000000, -0.0036791900000000 ] - [ 0.0018711600000000, 0.0000000000000000, -0.0036834000000000 ] - [ -0.0010935500000000, 0.0001703000000000, -0.0035489000000000 ] - [ -0.0018056300000000, -0.0002913400000000, -0.0038426400000000 ] - [ -0.0010935500000000, -0.0001703000000000, -0.0035489000000000 ] - [ -0.0018056300000000, 0.0002913400000000, -0.0038426400000000 ] - [ -0.0040436700000000, 0.0038090200000000, 0.0065210500000000 ] - [ -0.0032598700000000, 0.0034063300000000, 0.0056742900000000 ] - [ -0.0037038400000000, 0.0036272300000000, 0.0059497800000000 ] - [ -0.0033384200000000, 0.0034158200000000, 0.0057291600000000 ] - [ 0.0026091800000000, -0.0034661000000000, 0.0056611200000000 ] - [ 0.0038194600000000, -0.0035612700000000, 0.0059558400000000 ] - [ 0.0032997900000000, -0.0031981900000000, 0.0056436400000000 ] - [ 0.0036944300000000, -0.0036373500000000, 0.0059392400000000 ] - [ -0.0036143900000000, -0.0032534800000000, -0.0058266300000000 ] - [ -0.0034099000000000, -0.0036406900000000, -0.0058527800000000 ] - [ -0.0041513900000000, -0.0033008700000000, -0.0057385700000000 ] - [ -0.0029230600000000, -0.0025167300000000, -0.0052878000000000 ] - [ 0.0034365900000000, 0.0032678600000000, -0.0055965100000000 ] - [ 0.0036514400000000, 0.0037003900000000, -0.0060223100000000 ] - [ 0.0035136200000000, 0.0036118700000000, -0.0058685300000000 ] - [ 0.0035526700000000, 0.0034572700000000, -0.0058446300000000 ] - [ 0.0034365900000000, -0.0032678600000000, -0.0055965100000000 ] - [ 0.0036514400000000, -0.0037003900000000, -0.0060223100000000 ] - [ 0.0035136200000000, -0.0036118700000000, -0.0058685300000000 ] - [ 0.0035526700000000, -0.0034572700000000, -0.0058446300000000 ] - [ -0.0041513900000000, 0.0033008700000000, -0.0057385700000000 ] - [ -0.0029230600000000, 0.0025167300000000, -0.0052878000000000 ] - [ -0.0036143900000000, 0.0032534800000000, -0.0058266300000000 ] - [ -0.0034099000000000, 0.0036406900000000, -0.0058527800000000 ] - [ 0.0026091800000000, 0.0034661000000000, 0.0056611200000000 ] - [ 0.0038194600000000, 0.0035612700000000, 0.0059558400000000 ] - [ 0.0032997900000000, 0.0031981900000000, 0.0056436400000000 ] - [ 0.0036944300000000, 0.0036373500000000, 0.0059392400000000 ] - [ -0.0037038400000000, -0.0036272300000000, 0.0059497800000000 ] - [ -0.0033384200000000, -0.0034158200000000, 0.0057291600000000 ] - [ -0.0040436700000000, -0.0038090200000000, 0.0065210500000000 ] - [ -0.0032598700000000, -0.0034063300000000, 0.0056742900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033164300000000, -0.0124221600000000, -0.0037126900000000 ] - [ -0.0033014100000000, -0.0000317600000000, -0.0037389800000000 ] - [ -0.0033009700000000, 0.0007712300000000, -0.0037389100000000 ] - [ -0.0033012700000000, 0.0000335700000000, -0.0037389900000000 ] - [ 0.0032170700000000, 0.0000775100000000, -0.0035751700000000 ] - [ 0.0033245800000000, 0.0000000500000000, -0.0037381400000000 ] - [ 0.0033856400000000, 0.0000771700000000, -0.0039033200000000 ] - [ 0.0032777700000000, -0.0000000600000000, -0.0037397900000000 ] - [ -0.0033011500000000, -0.0001389100000000, 0.0037388200000000 ] - [ -0.0033013100000000, -0.0001388700000000, 0.0037386000000000 ] - [ -0.0033014900000000, 0.0000807100000000, 0.0037390300000000 ] - [ -0.0033010600000000, 0.0000807000000000, 0.0037390300000000 ] - [ 0.0039630800000000, 0.0004601700000000, 0.0041023300000000 ] - [ 0.0031647500000000, 0.0000011000000000, 0.0037380500000000 ] - [ 0.0026349500000000, 0.0004624400000000, 0.0033724400000000 ] - [ 0.0034384300000000, 0.0000005600000000, 0.0037400700000000 ] - [ -0.0056632900000000, -0.0011762100000000, -0.0012428000000000 ] - [ -0.0056625800000000, -0.0000272900000000, -0.0012453100000000 ] - [ -0.0056622600000000, 0.0007284300000000, -0.0012459500000000 ] - [ -0.0056631600000000, 0.0000867400000000, -0.0012458100000000 ] - [ 0.0062711200000000, 0.0010403300000000, -0.0027057000000000 ] - [ 0.0056177800000000, 0.0000035700000000, -0.0012415200000000 ] - [ 0.0050487000000000, 0.0010459500000000, 0.0002264000000000 ] - [ 0.0057075300000000, 0.0000029900000000, -0.0012507700000000 ] - [ -0.0056634500000000, -0.0007403100000000, 0.0012455200000000 ] - [ -0.0056626800000000, -0.0000959200000000, 0.0012462300000000 ] - [ -0.0056631200000000, 0.0004968100000000, 0.0012456600000000 ] - [ -0.0056625000000000, 0.0000935700000000, 0.0012458300000000 ] - [ 0.0058850700000000, 0.0001433500000000, 0.0012507900000000 ] - [ 0.0045627100000000, 0.0002767500000000, 0.0007119700000000 ] - [ 0.0054408400000000, 0.0001418500000000, 0.0012406100000000 ] - [ 0.0067699100000000, 0.0002774400000000, 0.0017827900000000 ] - [ 0.0036078800000000, -0.0023975800000000, -0.0126208700000000 ] - [ 0.0036126500000000, -0.0001054100000000, -0.0126159600000000 ] - [ 0.0036122700000000, 0.0006585000000000, -0.0126157500000000 ] - [ 0.0036127900000000, 0.0000854900000000, -0.0126159700000000 ] - [ -0.0049720400000000, 0.0025004000000000, -0.0090019000000000 ] - [ -0.0035698600000000, -0.0000017100000000, -0.0125907900000000 ] - [ -0.0022340600000000, 0.0025368100000000, -0.0162655900000000 ] - [ -0.0036557500000000, -0.0000023600000000, -0.0126409400000000 ] - [ 0.0036230600000000, -0.0032768700000000, 0.0126135000000000 ] - [ 0.0036090900000000, 0.0000809200000000, 0.0126164100000000 ] - [ 0.0036125000000000, 0.0005257300000000, 0.0126158000000000 ] - [ 0.0036131000000000, 0.0002161900000000, 0.0126162700000000 ] - [ -0.0033746900000000, -0.0000350700000000, 0.0124890900000000 ] - [ -0.0036683000000000, 0.0000027900000000, 0.0125693700000000 ] - [ -0.0038520200000000, -0.0000358600000000, 0.0127425900000000 ] - [ -0.0035572700000000, 0.0000019700000000, 0.0126617300000000 ] - [ -0.0017177500000000, 0.0003612900000000, 0.0028219600000000 ] - [ -0.0017179800000000, 0.0000237100000000, 0.0028209000000000 ] - [ -0.0017180700000000, -0.0001673100000000, 0.0028207200000000 ] - [ -0.0017180700000000, -0.0000227400000000, 0.0028207200000000 ] - [ 0.0020742500000000, 0.0015852600000000, 0.0016239800000000 ] - [ 0.0017084000000000, -0.0000021100000000, 0.0028104500000000 ] - [ 0.0013863100000000, 0.0017343800000000, 0.0040115500000000 ] - [ 0.0017275400000000, -0.0000018400000000, 0.0028306300000000 ] - [ -0.0017190200000000, 0.0004030500000000, -0.0028186700000000 ] - [ -0.0017178000000000, 0.0000850600000000, -0.0028225000000000 ] - [ -0.0017177100000000, -0.0001418900000000, -0.0028207800000000 ] - [ -0.0017181600000000, -0.0000882200000000, -0.0028206500000000 ] - [ 0.0016369000000000, -0.0000193500000000, -0.0027261300000000 ] - [ 0.0018136700000000, -0.0000104900000000, -0.0027301900000000 ] - [ 0.0017999600000000, -0.0000191100000000, -0.0029150000000000 ] - [ 0.0016222600000000, -0.0000101400000000, -0.0029113900000000 ] - [ 0.0015582400000000, 0.0002619900000000, 0.0036727500000000 ] - [ 0.0015658500000000, 0.0001043800000000, 0.0036726900000000 ] - [ 0.0015663200000000, -0.0003183600000000, 0.0036726600000000 ] - [ 0.0015670500000000, -0.0000509700000000, 0.0036727700000000 ] - [ -0.0018199900000000, -0.0000110800000000, 0.0036723200000000 ] - [ -0.0015043900000000, -0.0000003800000000, 0.0036657200000000 ] - [ -0.0013119300000000, -0.0000105800000000, 0.0036742800000000 ] - [ -0.0016286500000000, -0.0000003800000000, 0.0036813700000000 ] - [ 0.0015678700000000, 0.0002823800000000, -0.0036711400000000 ] - [ 0.0015669800000000, 0.0000306000000000, -0.0036734300000000 ] - [ 0.0015670600000000, -0.0001494300000000, -0.0036736800000000 ] - [ 0.0015668100000000, -0.0000294100000000, -0.0036735300000000 ] - [ -0.0016829400000000, 0.0000026300000000, -0.0036902100000000 ] - [ -0.0006116600000000, -0.0000612600000000, -0.0036387800000000 ] - [ -0.0014497300000000, 0.0000028700000000, -0.0036552000000000 ] - [ -0.0025259700000000, -0.0000617000000000, -0.0037061400000000 ] - [ -0.0036591500000000, 0.0046534900000000, 0.0068937300000000 ] - [ -0.0035588400000000, 0.0035787600000000, 0.0058877100000000 ] - [ -0.0034394800000000, 0.0030011500000000, 0.0054990800000000 ] - [ -0.0034771400000000, 0.0034431400000000, 0.0058011300000000 ] - [ 0.0032528700000000, -0.0023517700000000, 0.0054803600000000 ] - [ 0.0035120800000000, -0.0034647200000000, 0.0058278100000000 ] - [ 0.0038970500000000, -0.0047561600000000, 0.0065720500000000 ] - [ 0.0035151800000000, -0.0035597400000000, 0.0058594200000000 ] - [ -0.0037714200000000, -0.0039147800000000, -0.0059949700000000 ] - [ -0.0034736900000000, -0.0036876600000000, -0.0058753000000000 ] - [ -0.0031509700000000, -0.0016527000000000, -0.0049806500000000 ] - [ -0.0035385700000000, -0.0033973800000000, -0.0058485900000000 ] - [ 0.0035655100000000, 0.0036865200000000, -0.0058971500000000 ] - [ 0.0034640900000000, 0.0035659900000000, -0.0058241800000000 ] - [ 0.0034692200000000, 0.0033615000000000, -0.0057972900000000 ] - [ 0.0035573900000000, 0.0034547900000000, -0.0058601600000000 ] - [ 0.0034646400000000, -0.0033343000000000, -0.0057868600000000 ] - [ 0.0035656100000000, -0.0034543900000000, -0.0058594100000000 ] - [ 0.0035608200000000, -0.0036584300000000, -0.0058860500000000 ] - [ 0.0034717600000000, -0.0035644100000000, -0.0058227600000000 ] - [ -0.0039022600000000, 0.0053527700000000, -0.0066951600000000 ] - [ -0.0034911600000000, 0.0036193300000000, -0.0058334300000000 ] - [ -0.0032573100000000, 0.0031045800000000, -0.0056881600000000 ] - [ -0.0035568000000000, 0.0033326200000000, -0.0058082700000000 ] - [ 0.0037814800000000, 0.0046896000000000, 0.0061966200000000 ] - [ 0.0035179400000000, 0.0035556000000000, 0.0058556100000000 ] - [ 0.0031329100000000, 0.0022650500000000, 0.0051114500000000 ] - [ 0.0035145600000000, 0.0034599000000000, 0.0058237300000000 ] - [ -0.0035911100000000, -0.0040182700000000, 0.0061833000000000 ] - [ -0.0035528400000000, -0.0035771400000000, 0.0058825300000000 ] - [ -0.0033681100000000, -0.0023579400000000, 0.0047925500000000 ] - [ -0.0034710800000000, -0.0034413000000000, 0.0057959700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008154700000000, 0.0000000000000000, -0.0112685400000000 ] - [ -0.0033246800000000, 0.0000000000000000, -0.0037550300000000 ] - [ -0.0032376000000000, 0.0000000000000000, -0.0038728500000000 ] - [ -0.0033245100000000, 0.0000000000000000, -0.0037509100000000 ] - [ 0.0032845400000000, -0.0001645000000000, -0.0033550000000000 ] - [ 0.0032879900000000, -0.0000008200000000, -0.0037206500000000 ] - [ 0.0032845400000000, 0.0001645000000000, -0.0033550000000000 ] - [ 0.0032879900000000, 0.0000008200000000, -0.0037206500000000 ] - [ -0.0035570200000000, 0.0000000000000000, 0.0037759300000000 ] - [ -0.0029569700000000, 0.0000000000000000, 0.0037760800000000 ] - [ -0.0033147900000000, 0.0000000000000000, 0.0037365800000000 ] - [ -0.0032757600000000, 0.0000000000000000, 0.0037366600000000 ] - [ 0.0037043900000000, 0.0003645400000000, 0.0037621200000000 ] - [ 0.0032185900000000, -0.0000008400000000, 0.0037455500000000 ] - [ 0.0037043900000000, -0.0003645400000000, 0.0037621200000000 ] - [ 0.0032185900000000, 0.0000008400000000, 0.0037455500000000 ] - [ -0.0073113300000000, 0.0000000000000000, 0.0001505300000000 ] - [ -0.0054752500000000, 0.0000000000000000, -0.0010951600000000 ] - [ -0.0059282100000000, 0.0000000000000000, -0.0010508500000000 ] - [ -0.0056658600000000, 0.0000000000000000, -0.0012123000000000 ] - [ 0.0051506800000000, -0.0015070100000000, -0.0009317200000000 ] - [ 0.0056498600000000, -0.0000100900000000, -0.0012933800000000 ] - [ 0.0051506800000000, 0.0015070100000000, -0.0009317200000000 ] - [ 0.0056498600000000, 0.0000100900000000, -0.0012933800000000 ] - [ -0.0054772700000000, 0.0000000000000000, 0.0028251600000000 ] - [ -0.0056787400000000, 0.0000000000000000, 0.0013064400000000 ] - [ -0.0054323200000000, 0.0000000000000000, 0.0015155300000000 ] - [ -0.0056924700000000, 0.0000000000000000, 0.0012895500000000 ] - [ 0.0055380300000000, -0.0001114700000000, 0.0012460300000000 ] - [ 0.0059081700000000, -0.0003840200000000, 0.0006785500000000 ] - [ 0.0055380300000000, 0.0001114700000000, 0.0012460300000000 ] - [ 0.0059081700000000, 0.0003840200000000, 0.0006785500000000 ] - [ 0.0047301900000000, 0.0000000000000000, -0.0083079600000000 ] - [ 0.0035919300000000, 0.0000000000000000, -0.0125746600000000 ] - [ 0.0036294000000000, 0.0000000000000000, -0.0123112400000000 ] - [ 0.0035976300000000, 0.0000000000000000, -0.0125950900000000 ] - [ -0.0044679700000000, 0.0031966300000000, -0.0140919800000000 ] - [ -0.0036191900000000, 0.0000133900000000, -0.0126547800000000 ] - [ -0.0044679700000000, -0.0031966300000000, -0.0140919800000000 ] - [ -0.0036191900000000, -0.0000133900000000, -0.0126547800000000 ] - [ 0.0036865400000000, 0.0000000000000000, 0.0099263800000000 ] - [ 0.0035597000000000, 0.0000000000000000, 0.0128013700000000 ] - [ 0.0036303800000000, 0.0000000000000000, 0.0124860800000000 ] - [ 0.0034614500000000, 0.0000000000000000, 0.0125371100000000 ] - [ -0.0036754500000000, -0.0000432300000000, 0.0127685800000000 ] - [ -0.0036018400000000, -0.0000126300000000, 0.0127628600000000 ] - [ -0.0036754500000000, 0.0000432300000000, 0.0127685800000000 ] - [ -0.0036018400000000, 0.0000126300000000, 0.0127628600000000 ] - [ -0.0020793000000000, 0.0000000000000000, 0.0009692700000000 ] - [ -0.0017167100000000, 0.0000000000000000, 0.0027610800000000 ] - [ -0.0017892100000000, 0.0000000000000000, 0.0025107200000000 ] - [ -0.0017122500000000, 0.0000000000000000, 0.0027984600000000 ] - [ 0.0013414200000000, -0.0004676600000000, 0.0046653100000000 ] - [ 0.0017403800000000, 0.0000076200000000, 0.0028664300000000 ] - [ 0.0013414200000000, 0.0004676600000000, 0.0046653100000000 ] - [ 0.0017403800000000, -0.0000076200000000, 0.0028664300000000 ] - [ -0.0026341300000000, 0.0000000000000000, -0.0014641700000000 ] - [ -0.0016691600000000, 0.0000000000000000, -0.0028352500000000 ] - [ -0.0018292700000000, 0.0000000000000000, -0.0026868800000000 ] - [ -0.0016606400000000, 0.0000000000000000, -0.0028109700000000 ] - [ 0.0017843100000000, 0.0000540600000000, -0.0029426400000000 ] - [ 0.0015870900000000, 0.0000537700000000, -0.0029458400000000 ] - [ 0.0017843100000000, -0.0000540600000000, -0.0029426400000000 ] - [ 0.0015870900000000, -0.0000537700000000, -0.0029458400000000 ] - [ 0.0016495600000000, 0.0000000000000000, 0.0037501500000000 ] - [ 0.0016129600000000, 0.0000000000000000, 0.0037413400000000 ] - [ 0.0016861900000000, 0.0000000000000000, 0.0037555800000000 ] - [ 0.0015651000000000, 0.0000000000000000, 0.0036810800000000 ] - [ -0.0015266300000000, 0.0001096200000000, 0.0034514400000000 ] - [ -0.0015732300000000, 0.0000033000000000, 0.0036634500000000 ] - [ -0.0015266300000000, -0.0001096200000000, 0.0034514400000000 ] - [ -0.0015732300000000, -0.0000033000000000, 0.0036634500000000 ] - [ 0.0016677800000000, 0.0000000000000000, -0.0050549800000000 ] - [ 0.0015449500000000, 0.0000000000000000, -0.0036785000000000 ] - [ 0.0015793500000000, 0.0000000000000000, -0.0037101000000000 ] - [ 0.0015867300000000, 0.0000000000000000, -0.0036752100000000 ] - [ -0.0015954300000000, -0.0000122600000000, -0.0036424300000000 ] - [ -0.0010504000000000, -0.0000945400000000, -0.0035674500000000 ] - [ -0.0015954300000000, 0.0000122600000000, -0.0036424300000000 ] - [ -0.0010504000000000, 0.0000945400000000, -0.0035674500000000 ] - [ -0.0039133000000000, 0.0038536300000000, 0.0052075900000000 ] - [ -0.0034777300000000, 0.0035087800000000, 0.0058357900000000 ] - [ -0.0035263400000000, 0.0033260400000000, 0.0058800400000000 ] - [ -0.0034912200000000, 0.0034881900000000, 0.0058294300000000 ] - [ 0.0039278600000000, -0.0041297800000000, 0.0075688300000000 ] - [ 0.0035154200000000, -0.0035353300000000, 0.0058447500000000 ] - [ 0.0033718800000000, -0.0029932200000000, 0.0056973000000000 ] - [ 0.0035300000000000, -0.0035053700000000, 0.0058356200000000 ] - [ -0.0035137600000000, -0.0034203700000000, -0.0057543100000000 ] - [ -0.0034937000000000, -0.0034405700000000, -0.0057830600000000 ] - [ -0.0033202300000000, -0.0028850000000000, -0.0051146100000000 ] - [ -0.0034758600000000, -0.0035278200000000, -0.0057985500000000 ] - [ 0.0035486300000000, 0.0035577200000000, -0.0059738000000000 ] - [ 0.0035447700000000, 0.0035615200000000, -0.0059758200000000 ] - [ 0.0035184100000000, 0.0035751100000000, -0.0058988000000000 ] - [ 0.0035594100000000, 0.0035780700000000, -0.0059250700000000 ] - [ 0.0035486300000000, -0.0035577200000000, -0.0059738000000000 ] - [ 0.0035447700000000, -0.0035615200000000, -0.0059758200000000 ] - [ 0.0035184100000000, -0.0035751100000000, -0.0058988000000000 ] - [ 0.0035594100000000, -0.0035780700000000, -0.0059250700000000 ] - [ -0.0033202300000000, 0.0028850000000000, -0.0051146100000000 ] - [ -0.0034758600000000, 0.0035278200000000, -0.0057985500000000 ] - [ -0.0035137600000000, 0.0034203700000000, -0.0057543100000000 ] - [ -0.0034937000000000, 0.0034405700000000, -0.0057830600000000 ] - [ 0.0039278600000000, 0.0041297800000000, 0.0075688300000000 ] - [ 0.0035154200000000, 0.0035353300000000, 0.0058447500000000 ] - [ 0.0033718800000000, 0.0029932200000000, 0.0056973000000000 ] - [ 0.0035300000000000, 0.0035053700000000, 0.0058356200000000 ] - [ -0.0035263400000000, -0.0033260400000000, 0.0058800400000000 ] - [ -0.0034912200000000, -0.0034881900000000, 0.0058294300000000 ] - [ -0.0039133000000000, -0.0038536300000000, 0.0052075900000000 ] - [ -0.0034777300000000, -0.0035087800000000, 0.0058357900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0058231600000000, 0.0000000000000000, 0.0039390000000000 ] - [ -0.0032782100000000, 0.0000000000000000, -0.0037219000000000 ] - [ -0.0033645300000000, 0.0000000000000000, -0.0036038900000000 ] - [ -0.0032781400000000, 0.0000000000000000, -0.0037259900000000 ] - [ 0.0033181800000000, 0.0001636200000000, -0.0041210200000000 ] - [ 0.0033143600000000, 0.0000008300000000, -0.0037562100000000 ] - [ 0.0033181800000000, -0.0001636200000000, -0.0041210200000000 ] - [ 0.0033143600000000, -0.0000008300000000, -0.0037562100000000 ] - [ -0.0030473200000000, 0.0000000000000000, 0.0036999600000000 ] - [ -0.0036438000000000, 0.0000000000000000, 0.0037001200000000 ] - [ -0.0032882000000000, 0.0000000000000000, 0.0037400300000000 ] - [ -0.0033265400000000, 0.0000000000000000, 0.0037401100000000 ] - [ 0.0028974200000000, -0.0003653000000000, 0.0037163900000000 ] - [ 0.0033843700000000, 0.0000011800000000, 0.0037316800000000 ] - [ 0.0028974200000000, 0.0003653000000000, 0.0037163900000000 ] - [ 0.0033843700000000, -0.0000011800000000, 0.0037316800000000 ] - [ -0.0039985600000000, 0.0000000000000000, -0.0026484600000000 ] - [ -0.0058504700000000, 0.0000000000000000, -0.0013979400000000 ] - [ -0.0053973200000000, 0.0000000000000000, -0.0014431500000000 ] - [ -0.0056604200000000, 0.0000000000000000, -0.0012813200000000 ] - [ 0.0061702600000000, 0.0014979300000000, -0.0015630200000000 ] - [ 0.0056757800000000, 0.0000105900000000, -0.0012018900000000 ] - [ 0.0061702600000000, -0.0014979300000000, -0.0015630200000000 ] - [ 0.0056757800000000, -0.0000105900000000, -0.0012018900000000 ] - [ -0.0058532200000000, 0.0000000000000000, -0.0003325800000000 ] - [ -0.0056464300000000, 0.0000000000000000, 0.0011885900000000 ] - [ -0.0058935800000000, 0.0000000000000000, 0.0009794900000000 ] - [ -0.0056327400000000, 0.0000000000000000, 0.0012048800000000 ] - [ 0.0057886100000000, 0.0001130700000000, 0.0012474400000000 ] - [ 0.0054184800000000, 0.0003858900000000, 0.0018125900000000 ] - [ 0.0057886100000000, -0.0001130700000000, 0.0012474400000000 ] - [ 0.0054184800000000, -0.0003858900000000, 0.0018125900000000 ] - [ 0.0025180100000000, 0.0000000000000000, -0.0168666200000000 ] - [ 0.0036332100000000, 0.0000000000000000, -0.0126559300000000 ] - [ 0.0035955900000000, 0.0000000000000000, -0.0129181200000000 ] - [ 0.0036278800000000, 0.0000000000000000, -0.0126354400000000 ] - [ -0.0027513100000000, -0.0032169500000000, -0.0111295700000000 ] - [ -0.0036061800000000, -0.0000130100000000, -0.0125751800000000 ] - [ -0.0027513100000000, 0.0032169500000000, -0.0111295700000000 ] - [ -0.0036061800000000, 0.0000130100000000, -0.0125751800000000 ] - [ 0.0035608600000000, 0.0000000000000000, 0.0153150600000000 ] - [ 0.0036575000000000, 0.0000000000000000, 0.0124290800000000 ] - [ 0.0035950300000000, 0.0000000000000000, 0.0127451800000000 ] - [ 0.0037644400000000, 0.0000000000000000, 0.0126938800000000 ] - [ -0.0035518200000000, 0.0000425800000000, 0.0124614800000000 ] - [ -0.0036232300000000, 0.0000123100000000, 0.0124666400000000 ] - [ -0.0035518200000000, -0.0000425800000000, 0.0124614800000000 ] - [ -0.0036232300000000, -0.0000123100000000, 0.0124666400000000 ] - [ -0.0013596400000000, 0.0000000000000000, 0.0046667300000000 ] - [ -0.0017187000000000, 0.0000000000000000, 0.0028821400000000 ] - [ -0.0016468200000000, 0.0000000000000000, 0.0031313100000000 ] - [ -0.0017234600000000, 0.0000000000000000, 0.0028442600000000 ] - [ 0.0020944600000000, 0.0004796600000000, 0.0009623400000000 ] - [ 0.0016951400000000, -0.0000078500000000, 0.0027756400000000 ] - [ 0.0020944600000000, -0.0004796600000000, 0.0009623400000000 ] - [ 0.0016951400000000, 0.0000078500000000, 0.0027756400000000 ] - [ -0.0008127400000000, 0.0000000000000000, -0.0041967500000000 ] - [ -0.0017663400000000, 0.0000000000000000, -0.0028108300000000 ] - [ -0.0016060600000000, 0.0000000000000000, -0.0029564900000000 ] - [ -0.0017751300000000, 0.0000000000000000, -0.0028318800000000 ] - [ 0.0016524300000000, -0.0000538000000000, -0.0026990500000000 ] - [ 0.0018481200000000, -0.0000537400000000, -0.0026966200000000 ] - [ 0.0016524300000000, 0.0000538000000000, -0.0026990500000000 ] - [ 0.0018481200000000, 0.0000537400000000, -0.0026966200000000 ] - [ 0.0014653500000000, 0.0000000000000000, 0.0035947700000000 ] - [ 0.0015166500000000, 0.0000000000000000, 0.0036033100000000 ] - [ 0.0014459100000000, 0.0000000000000000, 0.0035895200000000 ] - [ 0.0015668300000000, 0.0000000000000000, 0.0036640400000000 ] - [ -0.0016037100000000, -0.0001087600000000, 0.0038945200000000 ] - [ -0.0015590200000000, -0.0000032300000000, 0.0036834500000000 ] - [ -0.0016037100000000, 0.0001087600000000, 0.0038945200000000 ] - [ -0.0015590200000000, 0.0000032300000000, 0.0036834500000000 ] - [ 0.0014627800000000, 0.0000000000000000, -0.0022960800000000 ] - [ 0.0015873500000000, 0.0000000000000000, -0.0036680900000000 ] - [ 0.0015533800000000, 0.0000000000000000, -0.0036367300000000 ] - [ 0.0015456900000000, 0.0000000000000000, -0.0036716100000000 ] - [ -0.0015364400000000, 0.0000121500000000, -0.0037030600000000 ] - [ -0.0020837200000000, 0.0000952500000000, -0.0037784100000000 ] - [ -0.0015364400000000, -0.0000121500000000, -0.0037030600000000 ] - [ -0.0020837200000000, -0.0000952500000000, -0.0037784100000000 ] - [ -0.0031129300000000, 0.0031630700000000, 0.0064900100000000 ] - [ -0.0035517700000000, 0.0035099900000000, 0.0058478700000000 ] - [ -0.0035035700000000, 0.0036917000000000, 0.0058031700000000 ] - [ -0.0035384000000000, 0.0035306600000000, 0.0058541400000000 ] - [ 0.0031148600000000, -0.0029354300000000, 0.0040220300000000 ] - [ 0.0035140200000000, -0.0034831800000000, 0.0058382400000000 ] - [ 0.0036575300000000, -0.0040253800000000, 0.0059851200000000 ] - [ 0.0034993100000000, -0.0035128400000000, 0.0058472400000000 ] - [ -0.0035154100000000, -0.0035982000000000, -0.0059284500000000 ] - [ -0.0035360100000000, -0.0035783500000000, -0.0059001500000000 ] - [ -0.0037157500000000, -0.0041339500000000, -0.0065699200000000 ] - [ -0.0035528300000000, -0.0034877800000000, -0.0058828300000000 ] - [ 0.0034816900000000, 0.0034606300000000, -0.0057103000000000 ] - [ 0.0034834100000000, 0.0034561800000000, -0.0057069700000000 ] - [ 0.0035114800000000, 0.0034441000000000, -0.0057849100000000 ] - [ 0.0034697000000000, 0.0034404100000000, -0.0057582600000000 ] - [ 0.0034816900000000, -0.0034606300000000, -0.0057103000000000 ] - [ 0.0034834100000000, -0.0034561800000000, -0.0057069700000000 ] - [ 0.0035114800000000, -0.0034441000000000, -0.0057849100000000 ] - [ 0.0034697000000000, -0.0034404100000000, -0.0057582600000000 ] - [ -0.0037157500000000, 0.0041339500000000, -0.0065699200000000 ] - [ -0.0035528300000000, 0.0034877800000000, -0.0058828300000000 ] - [ -0.0035154100000000, 0.0035982000000000, -0.0059284500000000 ] - [ -0.0035360100000000, 0.0035783500000000, -0.0059001500000000 ] - [ 0.0031148600000000, 0.0029354300000000, 0.0040220300000000 ] - [ 0.0035140200000000, 0.0034831800000000, 0.0058382400000000 ] - [ 0.0036575300000000, 0.0040253800000000, 0.0059851200000000 ] - [ 0.0034993100000000, 0.0035128400000000, 0.0058472400000000 ] - [ -0.0035035700000000, -0.0036917000000000, 0.0058031700000000 ] - [ -0.0035384000000000, -0.0035306600000000, 0.0058541400000000 ] - [ -0.0031129300000000, -0.0031630700000000, 0.0064900100000000 ] - [ -0.0035517700000000, -0.0035099900000000, 0.0058478700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0027047700000000, 0.0000000000000000, -0.0053876200000000 ] - [ -0.0025115400000000, 0.0000000000000000, -0.0035510800000000 ] - [ -0.0032670400000000, 0.0000000000000000, -0.0040037700000000 ] - [ -0.0031818800000000, 0.0000000000000000, -0.0037412100000000 ] - [ 0.0023066300000000, 0.0006127000000000, -0.0032275600000000 ] - [ 0.0038178500000000, -0.0000449100000000, -0.0037254400000000 ] - [ 0.0023066300000000, -0.0006127000000000, -0.0032275600000000 ] - [ 0.0038178500000000, 0.0000449100000000, -0.0037254400000000 ] - [ -0.0028076600000000, 0.0000000000000000, 0.0037545900000000 ] - [ -0.0041298200000000, 0.0000000000000000, 0.0035507400000000 ] - [ -0.0029893700000000, 0.0000000000000000, 0.0037683000000000 ] - [ -0.0037439800000000, 0.0000000000000000, 0.0035081400000000 ] - [ 0.0040128800000000, 0.0002219600000000, 0.0036130300000000 ] - [ 0.0033907200000000, -0.0011071200000000, 0.0039839800000000 ] - [ 0.0040128800000000, -0.0002219600000000, 0.0036130300000000 ] - [ 0.0033907200000000, 0.0011071200000000, 0.0039839800000000 ] - [ -0.0527391100000000, 0.0000000000000000, -0.0032964800000000 ] - [ -0.0045883100000000, 0.0000000000000000, -0.0011399300000000 ] - [ -0.0076300800000000, 0.0000000000000000, -0.0005530100000000 ] - [ -0.0048934500000000, 0.0000000000000000, -0.0012438700000000 ] - [ 0.0059724300000000, 0.0003017000000000, -0.0014793900000000 ] - [ 0.0062757700000000, -0.0003466200000000, -0.0014610100000000 ] - [ 0.0059724300000000, -0.0003017000000000, -0.0014793900000000 ] - [ 0.0062757700000000, 0.0003466200000000, -0.0014610100000000 ] - [ -0.0032827700000000, 0.0000000000000000, 0.0023073600000000 ] - [ -0.0032689300000000, 0.0000000000000000, 0.0002373000000000 ] - [ -0.0051444700000000, 0.0000000000000000, 0.0016737500000000 ] - [ -0.0051459700000000, 0.0000000000000000, 0.0015383000000000 ] - [ 0.0064873900000000, 0.0000456200000000, 0.0012678900000000 ] - [ 0.0038780300000000, -0.0006423900000000, 0.0005972500000000 ] - [ 0.0064873900000000, -0.0000456200000000, 0.0012678900000000 ] - [ 0.0038780300000000, 0.0006423900000000, 0.0005972500000000 ] - [ 0.0044170100000000, 0.0000000000000000, -0.0096216600000000 ] - [ 0.0044686100000000, 0.0000000000000000, -0.0127348700000000 ] - [ 0.0036353000000000, 0.0000000000000000, -0.0126739700000000 ] - [ 0.0040635400000000, 0.0000000000000000, -0.0126392700000000 ] - [ -0.0079035200000000, 0.0078199300000000, -0.0166741800000000 ] - [ -0.0028471600000000, -0.0004131400000000, -0.0124106100000000 ] - [ -0.0079035200000000, -0.0078199300000000, -0.0166741800000000 ] - [ -0.0028471600000000, 0.0004131400000000, -0.0124106100000000 ] - [ 0.0044647400000000, 0.0000000000000000, 0.0121728400000000 ] - [ 0.0025364400000000, 0.0000000000000000, 0.0254387400000000 ] - [ 0.0042433300000000, 0.0000000000000000, 0.0125640200000000 ] - [ 0.0023787600000000, 0.0000000000000000, 0.0122970600000000 ] - [ -0.0028820100000000, 0.0000972700000000, 0.0126750600000000 ] - [ -0.0022262200000000, -0.0034555000000000, 0.0110317500000000 ] - [ -0.0028820100000000, -0.0000972700000000, 0.0126750600000000 ] - [ -0.0022262200000000, 0.0034555000000000, 0.0110317500000000 ] - [ -0.0002567400000000, 0.0000000000000000, 0.0032941300000000 ] - [ -0.0022604300000000, 0.0000000000000000, 0.0026885700000000 ] - [ -0.0013566900000000, 0.0000000000000000, 0.0028105100000000 ] - [ -0.0020540800000000, 0.0000000000000000, 0.0026662500000000 ] - [ 0.0016491400000000, -0.0002994700000000, 0.0044680800000000 ] - [ 0.0013928900000000, 0.0000768400000000, 0.0029249700000000 ] - [ 0.0016491400000000, 0.0002994700000000, 0.0044680800000000 ] - [ 0.0013928900000000, -0.0000768400000000, 0.0029249700000000 ] - [ -0.0025371200000000, 0.0000000000000000, -0.0021679600000000 ] - [ 0.0094977500000000, 0.0000000000000000, -0.0035043800000000 ] - [ -0.0020714000000000, 0.0000000000000000, -0.0025598300000000 ] - [ -0.0013704900000000, 0.0000000000000000, -0.0030408900000000 ] - [ 0.0013656700000000, -0.0000318700000000, -0.0031270200000000 ] - [ 0.0023974000000000, 0.0002512800000000, -0.0013331000000000 ] - [ 0.0013656700000000, 0.0000318700000000, -0.0031270200000000 ] - [ 0.0023974000000000, -0.0002512800000000, -0.0013331000000000 ] - [ 0.0080506400000000, 0.0000000000000000, 0.0022291700000000 ] - [ 0.0005398600000000, 0.0000000000000000, 0.0036277600000000 ] - [ 0.0027084400000000, 0.0000000000000000, 0.0038990800000000 ] - [ 0.0008584300000000, 0.0000000000000000, 0.0036288700000000 ] - [ -0.0023190400000000, -0.0002233400000000, 0.0035150500000000 ] - [ -0.0028233100000000, -0.0000391100000000, 0.0037555000000000 ] - [ -0.0023190400000000, 0.0002233400000000, 0.0035150500000000 ] - [ -0.0028233100000000, 0.0000391100000000, 0.0037555000000000 ] - [ 0.0007757800000000, 0.0000000000000000, -0.0036481000000000 ] - [ 0.0006471700000000, 0.0000000000000000, -0.0034333400000000 ] - [ 0.0016062000000000, 0.0000000000000000, -0.0037484100000000 ] - [ 0.0011266900000000, 0.0000000000000000, -0.0035286600000000 ] - [ -0.0024970100000000, -0.0000029800000000, -0.0037323700000000 ] - [ 0.0041003500000000, -0.0005960000000000, -0.0032532000000000 ] - [ -0.0024970100000000, 0.0000029800000000, -0.0037323700000000 ] - [ 0.0041003500000000, 0.0005960000000000, -0.0032532000000000 ] - [ -0.0025643000000000, 0.0024349400000000, 0.0051050600000000 ] - [ -0.0039338400000000, 0.0037603100000000, 0.0060479600000000 ] - [ -0.0031962200000000, 0.0035858700000000, 0.0058762100000000 ] - [ -0.0038490200000000, 0.0035627000000000, 0.0059802300000000 ] - [ 0.0121192200000000, -0.0035748200000000, 0.0076234500000000 ] - [ 0.0027601000000000, -0.0029941000000000, 0.0054609000000000 ] - [ 0.0034872500000000, -0.0020651900000000, 0.0053769600000000 ] - [ 0.0032849900000000, -0.0035419600000000, 0.0057461900000000 ] - [ -0.0038004600000000, -0.0036518700000000, -0.0059159100000000 ] - [ -0.0031642000000000, -0.0030616700000000, -0.0055105300000000 ] - [ -0.0038775100000000, -0.0035248300000000, -0.0058872600000000 ] - [ -0.0037807700000000, -0.0050231400000000, -0.0069180400000000 ] - [ 0.0030087300000000, 0.0035199100000000, -0.0057542400000000 ] - [ 0.0063143600000000, 0.0041818800000000, -0.0079466600000000 ] - [ 0.0031387900000000, 0.0032950000000000, -0.0056989600000000 ] - [ 0.0044627300000000, 0.0048684600000000, -0.0067126400000000 ] - [ 0.0030087300000000, -0.0035199100000000, -0.0057542400000000 ] - [ 0.0063143600000000, -0.0041818800000000, -0.0079466600000000 ] - [ 0.0031387900000000, -0.0032950000000000, -0.0056989600000000 ] - [ 0.0044627300000000, -0.0048684600000000, -0.0067126400000000 ] - [ -0.0038775100000000, 0.0035248300000000, -0.0058872600000000 ] - [ -0.0037807700000000, 0.0050231400000000, -0.0069180400000000 ] - [ -0.0038004600000000, 0.0036518700000000, -0.0059159100000000 ] - [ -0.0031642000000000, 0.0030616700000000, -0.0055105300000000 ] - [ 0.0121192200000000, 0.0035748200000000, 0.0076234500000000 ] - [ 0.0027601000000000, 0.0029941000000000, 0.0054609000000000 ] - [ 0.0034872500000000, 0.0020651900000000, 0.0053769600000000 ] - [ 0.0032849900000000, 0.0035419600000000, 0.0057461900000000 ] - [ -0.0031962200000000, -0.0035858700000000, 0.0058762100000000 ] - [ -0.0038490200000000, -0.0035627000000000, 0.0059802300000000 ] - [ -0.0025643000000000, -0.0024349400000000, 0.0051050600000000 ] - [ -0.0039338400000000, -0.0037603100000000, 0.0060479600000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0039029000000000, 0.0000000000000000, -0.0020749200000000 ] - [ -0.0040917900000000, 0.0000000000000000, -0.0039268700000000 ] - [ -0.0033350200000000, 0.0000000000000000, -0.0034731300000000 ] - [ -0.0034206800000000, 0.0000000000000000, -0.0037360100000000 ] - [ 0.0042995900000000, -0.0006098400000000, -0.0042475800000000 ] - [ 0.0027846500000000, 0.0000446700000000, -0.0037519800000000 ] - [ 0.0042995900000000, 0.0006098400000000, -0.0042475800000000 ] - [ 0.0027846500000000, -0.0000446700000000, -0.0037519800000000 ] - [ -0.0037942700000000, 0.0000000000000000, 0.0037227400000000 ] - [ -0.0024738900000000, 0.0000000000000000, 0.0039269900000000 ] - [ -0.0036126400000000, 0.0000000000000000, 0.0037089700000000 ] - [ -0.0028582500000000, 0.0000000000000000, 0.0039697100000000 ] - [ 0.0025892100000000, -0.0002227000000000, 0.0038638300000000 ] - [ 0.0032142700000000, 0.0011000800000000, 0.0034945000000000 ] - [ 0.0025892100000000, 0.0002227000000000, 0.0038638300000000 ] - [ 0.0032142700000000, -0.0011000800000000, 0.0034945000000000 ] - [ 0.0413554500000000, 0.0000000000000000, 0.0007776900000000 ] - [ -0.0067376000000000, 0.0000000000000000, -0.0013556600000000 ] - [ -0.0036934800000000, 0.0000000000000000, -0.0019408800000000 ] - [ -0.0064321500000000, 0.0000000000000000, -0.0012513000000000 ] - [ 0.0053546100000000, -0.0003018000000000, -0.0010146500000000 ] - [ 0.0050498400000000, 0.0003462000000000, -0.0010343500000000 ] - [ 0.0053546100000000, 0.0003018000000000, -0.0010146500000000 ] - [ 0.0050498400000000, -0.0003462000000000, -0.0010343500000000 ] - [ -0.0080573400000000, 0.0000000000000000, 0.0001787400000000 ] - [ -0.0080433700000000, 0.0000000000000000, 0.0022459400000000 ] - [ -0.0061810000000000, 0.0000000000000000, 0.0008213200000000 ] - [ -0.0061824900000000, 0.0000000000000000, 0.0009564100000000 ] - [ 0.0048385900000000, -0.0000459300000000, 0.0012273900000000 ] - [ 0.0074484200000000, 0.0006468200000000, 0.0018947800000000 ] - [ 0.0048385900000000, 0.0000459300000000, 0.0012273900000000 ] - [ 0.0074484200000000, -0.0006468200000000, 0.0018947800000000 ] - [ 0.0027961700000000, 0.0000000000000000, -0.0156147700000000 ] - [ 0.0027570800000000, 0.0000000000000000, -0.0124965300000000 ] - [ 0.0035915000000000, 0.0000000000000000, -0.0125569500000000 ] - [ 0.0031616800000000, 0.0000000000000000, -0.0125917100000000 ] - [ 0.0007005800000000, -0.0078579500000000, -0.0085353200000000 ] - [ -0.0043780500000000, 0.0004119300000000, -0.0128200300000000 ] - [ 0.0007005800000000, 0.0078579500000000, -0.0085353200000000 ] - [ -0.0043780500000000, -0.0004119300000000, -0.0128200300000000 ] - [ 0.0027599400000000, 0.0000000000000000, 0.0130599100000000 ] - [ 0.0046754000000000, 0.0000000000000000, -0.0000972000000000 ] - [ 0.0029824400000000, 0.0000000000000000, 0.0126666800000000 ] - [ 0.0048439900000000, 0.0000000000000000, 0.0129324000000000 ] - [ -0.0043439300000000, -0.0000974000000000, 0.0125561300000000 ] - [ -0.0049809400000000, 0.0034501000000000, 0.0141893800000000 ] - [ -0.0043439300000000, 0.0000974000000000, 0.0125561300000000 ] - [ -0.0049809400000000, -0.0034501000000000, 0.0141893800000000 ] - [ -0.0032166400000000, 0.0000000000000000, 0.0022694400000000 ] - [ -0.0011749500000000, 0.0000000000000000, 0.0029550700000000 ] - [ -0.0020795300000000, 0.0000000000000000, 0.0028318900000000 ] - [ -0.0013812200000000, 0.0000000000000000, 0.0029767100000000 ] - [ 0.0017881800000000, 0.0003020300000000, 0.0011686400000000 ] - [ 0.0020432500000000, -0.0000767100000000, 0.0027172900000000 ] - [ 0.0017881800000000, -0.0003020300000000, 0.0011686400000000 ] - [ 0.0020432500000000, 0.0000767100000000, 0.0027172900000000 ] - [ -0.0008953300000000, 0.0000000000000000, -0.0034761700000000 ] - [ -0.0124191800000000, 0.0000000000000000, -0.0019694300000000 ] - [ -0.0013645000000000, 0.0000000000000000, -0.0030826400000000 ] - [ -0.0020643300000000, 0.0000000000000000, -0.0026016500000000 ] - [ 0.0020704600000000, 0.0000319800000000, -0.0025157100000000 ] - [ 0.0010378200000000, -0.0002486500000000, -0.0043084600000000 ] - [ 0.0020704600000000, -0.0000319800000000, -0.0025157100000000 ] - [ 0.0010378200000000, 0.0002486500000000, -0.0043084600000000 ] - [ -0.0048664600000000, 0.0000000000000000, 0.0051157600000000 ] - [ 0.0025917700000000, 0.0000000000000000, 0.0037167700000000 ] - [ 0.0004236400000000, 0.0000000000000000, 0.0034453800000000 ] - [ 0.0022719800000000, 0.0000000000000000, 0.0037157400000000 ] - [ -0.0008094400000000, 0.0002240200000000, 0.0038319000000000 ] - [ -0.0003086600000000, 0.0000378900000000, 0.0035910300000000 ] - [ -0.0008094400000000, -0.0002240200000000, 0.0038319000000000 ] - [ -0.0003086600000000, -0.0000378900000000, 0.0035910300000000 ] - [ 0.0023535100000000, 0.0000000000000000, -0.0036982400000000 ] - [ 0.0024837500000000, 0.0000000000000000, -0.0039124000000000 ] - [ 0.0015229900000000, 0.0000000000000000, -0.0035977500000000 ] - [ 0.0020049500000000, 0.0000000000000000, -0.0038178900000000 ] - [ -0.0006330700000000, 0.0000032900000000, -0.0036123300000000 ] - [ -0.0072569100000000, 0.0005794700000000, -0.0040870100000000 ] - [ -0.0006330700000000, -0.0000032900000000, -0.0036123300000000 ] - [ -0.0072569100000000, -0.0005794700000000, -0.0040870100000000 ] - [ -0.0044634200000000, 0.0045792100000000, 0.0065794500000000 ] - [ -0.0030952600000000, 0.0032579400000000, 0.0056360700000000 ] - [ -0.0038337400000000, 0.0034324700000000, 0.0058076800000000 ] - [ -0.0031800900000000, 0.0034549800000000, 0.0057035700000000 ] - [ -0.0054234900000000, -0.0036407100000000, 0.0040722800000000 ] - [ 0.0042680800000000, -0.0040230600000000, 0.0062219800000000 ] - [ 0.0035426600000000, -0.0049541500000000, 0.0063052000000000 ] - [ 0.0037450400000000, -0.0034766000000000, 0.0059379700000000 ] - [ -0.0032288700000000, -0.0033657600000000, -0.0057677700000000 ] - [ -0.0038634800000000, -0.0039549900000000, -0.0061724600000000 ] - [ -0.0031513400000000, -0.0034936600000000, -0.0057968000000000 ] - [ -0.0032494800000000, -0.0019947400000000, -0.0047705400000000 ] - [ 0.0040211900000000, 0.0034973300000000, -0.0059296800000000 ] - [ 0.0007991600000000, 0.0029202900000000, -0.0038430100000000 ] - [ 0.0038910500000000, 0.0037232900000000, -0.0059852700000000 ] - [ 0.0025649200000000, 0.0021468800000000, -0.0049671800000000 ] - [ 0.0040211900000000, -0.0034973300000000, -0.0059296800000000 ] - [ 0.0007991600000000, -0.0029202900000000, -0.0038430100000000 ] - [ 0.0038910500000000, -0.0037232900000000, -0.0059852700000000 ] - [ 0.0025649200000000, -0.0021468800000000, -0.0049671800000000 ] - [ -0.0031513400000000, 0.0034936600000000, -0.0057968000000000 ] - [ -0.0032494800000000, 0.0019947400000000, -0.0047705400000000 ] - [ -0.0032288700000000, 0.0033657600000000, -0.0057677700000000 ] - [ -0.0038634800000000, 0.0039549900000000, -0.0061724600000000 ] - [ -0.0054234900000000, 0.0036407100000000, 0.0040722800000000 ] - [ 0.0042680800000000, 0.0040230600000000, 0.0062219800000000 ] - [ 0.0035426600000000, 0.0049541500000000, 0.0063052000000000 ] - [ 0.0037450400000000, 0.0034766000000000, 0.0059379700000000 ] - [ -0.0038337400000000, -0.0034324700000000, 0.0058076800000000 ] - [ -0.0031800900000000, -0.0034549800000000, 0.0057035700000000 ] - [ -0.0044634200000000, -0.0045792100000000, 0.0065794500000000 ] - [ -0.0030952600000000, -0.0032579400000000, 0.0056360700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032975000000000, -0.0011760000000000, -0.0037398200000000 ] - [ -0.0033035300000000, -0.0000273400000000, -0.0037395000000000 ] - [ -0.0033016300000000, 0.0007285200000000, -0.0037383400000000 ] - [ -0.0033011700000000, 0.0000868700000000, -0.0037387200000000 ] - [ 0.0039147700000000, 0.0010404900000000, -0.0022426000000000 ] - [ 0.0031773100000000, 0.0000036100000000, -0.0037284100000000 ] - [ 0.0026839900000000, 0.0010462100000000, -0.0052473400000000 ] - [ 0.0034247800000000, 0.0000033900000000, -0.0037489600000000 ] - [ -0.0033013500000000, -0.0000956900000000, 0.0037387200000000 ] - [ -0.0033019300000000, -0.0007397700000000, 0.0037377300000000 ] - [ -0.0033016300000000, 0.0000936000000000, 0.0037387300000000 ] - [ -0.0033009300000000, 0.0004969900000000, 0.0037388500000000 ] - [ 0.0039721300000000, 0.0001425300000000, 0.0036263700000000 ] - [ 0.0022361200000000, 0.0002770000000000, 0.0033548000000000 ] - [ 0.0026285200000000, 0.0001427100000000, 0.0038510500000000 ] - [ 0.0043747100000000, 0.0002768200000000, 0.0041246100000000 ] - [ -0.0055704600000000, -0.0200214300000000, -0.0012025500000000 ] - [ -0.0056638100000000, -0.0001578300000000, -0.0012466700000000 ] - [ -0.0056613000000000, 0.0036862300000000, -0.0012471800000000 ] - [ -0.0056634600000000, 0.0001637400000000, -0.0012465500000000 ] - [ 0.0059641900000000, 0.0000124000000000, -0.0016463700000000 ] - [ 0.0053158100000000, -0.0000562600000000, -0.0008251800000000 ] - [ 0.0053607200000000, 0.0000105000000000, -0.0008452100000000 ] - [ 0.0060086300000000, -0.0000585200000000, -0.0016695700000000 ] - [ -0.0056612500000000, -0.0016216300000000, 0.0012440400000000 ] - [ -0.0056650400000000, -0.0016216100000000, 0.0012504600000000 ] - [ -0.0056640100000000, 0.0009423800000000, 0.0012458600000000 ] - [ -0.0056624800000000, 0.0009424300000000, 0.0012463100000000 ] - [ 0.0057078300000000, 0.0000042700000000, 0.0012514400000000 ] - [ 0.0050207800000000, -0.0001630900000000, -0.0002302500000000 ] - [ 0.0056164600000000, 0.0000037800000000, 0.0012414600000000 ] - [ 0.0063099800000000, -0.0001703700000000, 0.0027323300000000 ] - [ 0.0036131700000000, -0.0000001700000000, -0.0126102200000000 ] - [ 0.0036120800000000, -0.0002107600000000, -0.0126156100000000 ] - [ 0.0036120900000000, 0.0008204100000000, -0.0126163200000000 ] - [ 0.0036128800000000, 0.0002248500000000, -0.0126157300000000 ] - [ 0.0030430500000000, 0.0056221000000000, -0.0146728800000000 ] - [ -0.0036516100000000, -0.0000070000000000, -0.0126265600000000 ] - [ -0.0103639100000000, 0.0056870700000000, -0.0105233700000000 ] - [ -0.0035749500000000, -0.0000091100000000, -0.0126053000000000 ] - [ 0.0036121000000000, -0.0003354600000000, 0.0126163700000000 ] - [ 0.0036000600000000, -0.0017687700000000, 0.0125925200000000 ] - [ 0.0036121000000000, 0.0003727300000000, 0.0126159000000000 ] - [ 0.0036151200000000, 0.0009529400000000, 0.0126172300000000 ] - [ -0.0030972300000000, -0.0000275500000000, 0.0125447400000000 ] - [ -0.0047714300000000, 0.0037223100000000, 0.0142317000000000 ] - [ -0.0041298500000000, -0.0000280300000000, 0.0126864400000000 ] - [ -0.0024445900000000, 0.0037289800000000, 0.0109888200000000 ] - [ -0.0017120400000000, 0.0007661600000000, 0.0028358100000000 ] - [ -0.0017175000000000, 0.0001202500000000, 0.0028215300000000 ] - [ -0.0017176900000000, -0.0004173900000000, 0.0028224700000000 ] - [ -0.0017179100000000, -0.0001169200000000, 0.0028211600000000 ] - [ 0.0011637100000000, -0.0001484200000000, 0.0049839300000000 ] - [ 0.0017599900000000, 0.0000047200000000, 0.0028313700000000 ] - [ 0.0022751000000000, -0.0001485200000000, 0.0006499900000000 ] - [ 0.0016766000000000, 0.0000053000000000, 0.0028105600000000 ] - [ -0.0017167400000000, 0.0003235400000000, -0.0028217000000000 ] - [ -0.0017238200000000, 0.0019527100000000, -0.0028210600000000 ] - [ -0.0017172000000000, -0.0002056200000000, -0.0028215700000000 ] - [ -0.0017186500000000, -0.0005170800000000, -0.0028212200000000 ] - [ 0.0016398100000000, 0.0000020400000000, -0.0029241700000000 ] - [ 0.0016280300000000, -0.0001176100000000, -0.0039365200000000 ] - [ 0.0017966400000000, 0.0000021600000000, -0.0027176400000000 ] - [ 0.0018067000000000, -0.0001184200000000, -0.0017049400000000 ] - [ 0.0015657700000000, 0.0020170000000000, 0.0036619100000000 ] - [ 0.0015677500000000, 0.0000458500000000, 0.0036726900000000 ] - [ 0.0015645700000000, -0.0011708400000000, 0.0036714100000000 ] - [ 0.0015670000000000, -0.0000492100000000, 0.0036727000000000 ] - [ -0.0021461300000000, -0.0000450000000000, 0.0034860900000000 ] - [ -0.0003616200000000, -0.0000642200000000, 0.0034972800000000 ] - [ -0.0009843500000000, -0.0000444100000000, 0.0038615500000000 ] - [ -0.0027709900000000, -0.0000643300000000, 0.0038499500000000 ] - [ 0.0015640700000000, 0.0000904800000000, -0.0036733500000000 ] - [ 0.0015672500000000, 0.0002832500000000, -0.0036733500000000 ] - [ 0.0015671300000000, -0.0001223100000000, -0.0036734700000000 ] - [ 0.0015665700000000, -0.0002730900000000, -0.0036735300000000 ] - [ -0.0016254800000000, 0.0000062600000000, -0.0036604600000000 ] - [ -0.0036814100000000, -0.0032524100000000, -0.0017084400000000 ] - [ -0.0015057500000000, 0.0000062500000000, -0.0036845900000000 ] - [ 0.0005522500000000, -0.0031803000000000, -0.0056354100000000 ] - [ -0.0036262300000000, 0.0039538900000000, 0.0061630200000000 ] - [ -0.0035222900000000, 0.0036594900000000, 0.0058688000000000 ] - [ -0.0032760000000000, 0.0028307400000000, 0.0054863500000000 ] - [ -0.0035134700000000, 0.0033640200000000, 0.0058156100000000 ] - [ 0.0061309000000000, 0.0003470000000000, 0.0047659300000000 ] - [ 0.0035637700000000, -0.0033869000000000, 0.0058574300000000 ] - [ 0.0045467000000000, -0.0061276400000000, 0.0070444900000000 ] - [ 0.0034313600000000, -0.0035948400000000, 0.0058285400000000 ] - [ -0.0037080400000000, -0.0037967600000000, -0.0059376900000000 ] - [ -0.0034721100000000, -0.0040573600000000, -0.0059743700000000 ] - [ -0.0033011500000000, -0.0032282400000000, -0.0057425200000000 ] - [ -0.0034588600000000, -0.0027749500000000, -0.0055383700000000 ] - [ 0.0035608000000000, 0.0037620200000000, -0.0058991200000000 ] - [ 0.0049975900000000, 0.0044684900000000, -0.0075754500000000 ] - [ 0.0034643000000000, 0.0032901800000000, -0.0057822900000000 ] - [ 0.0032705500000000, 0.0020183400000000, -0.0054184800000000 ] - [ 0.0034693500000000, -0.0032576800000000, -0.0057845500000000 ] - [ 0.0021093200000000, -0.0025931500000000, -0.0041841600000000 ] - [ 0.0035659600000000, -0.0037290900000000, -0.0059012700000000 ] - [ 0.0037541600000000, -0.0049961000000000, -0.0062585600000000 ] - [ -0.0037284300000000, 0.0037907900000000, -0.0059409500000000 ] - [ -0.0035681700000000, 0.0042313400000000, -0.0061395800000000 ] - [ -0.0033207700000000, 0.0032220900000000, -0.0057454100000000 ] - [ -0.0035593700000000, 0.0029639500000000, -0.0057106100000000 ] - [ 0.0008126700000000, 0.0074442300000000, 0.0069391700000000 ] - [ 0.0034679500000000, 0.0036341700000000, 0.0058264000000000 ] - [ 0.0024853800000000, 0.0008925100000000, 0.0046388600000000 ] - [ 0.0035978900000000, 0.0034233600000000, 0.0058542600000000 ] - [ -0.0037541000000000, -0.0041885800000000, 0.0061971100000000 ] - [ -0.0035159600000000, -0.0036554800000000, 0.0058677900000000 ] - [ -0.0034029300000000, -0.0030601300000000, 0.0055190400000000 ] - [ -0.0035067800000000, -0.0033591100000000, 0.0058143900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0053048900000000, 0.0000000000000000, -0.0023382500000000 ] - [ -0.0025726000000000, 0.0000000000000000, -0.0035878300000000 ] - [ -0.0033845100000000, 0.0000000000000000, -0.0035436700000000 ] - [ -0.0032244600000000, 0.0000000000000000, -0.0037041900000000 ] - [ 0.0038644700000000, 0.0014607100000000, -0.0034218500000000 ] - [ 0.0031758800000000, -0.0000048000000000, -0.0037842100000000 ] - [ 0.0038644700000000, -0.0014607100000000, -0.0034218500000000 ] - [ 0.0031758800000000, 0.0000048000000000, -0.0037842100000000 ] - [ -0.0031115200000000, 0.0000000000000000, 0.0037975000000000 ] - [ -0.0037612500000000, 0.0000000000000000, 0.0053134600000000 ] - [ -0.0033152300000000, 0.0000000000000000, 0.0037810300000000 ] - [ -0.0032512000000000, 0.0000000000000000, 0.0040066500000000 ] - [ 0.0030979100000000, 0.0000055800000000, 0.0037374100000000 ] - [ 0.0035630500000000, -0.0005351700000000, 0.0031716000000000 ] - [ 0.0030979100000000, -0.0000055800000000, 0.0037374100000000 ] - [ 0.0035630500000000, 0.0005351700000000, 0.0031716000000000 ] - [ -0.0078437700000000, 0.0000000000000000, -0.0416197100000000 ] - [ -0.0055536300000000, 0.0000000000000000, -0.0014346300000000 ] - [ -0.0049707100000000, 0.0000000000000000, -0.0023137100000000 ] - [ -0.0056578700000000, 0.0000000000000000, -0.0014090100000000 ] - [ 0.0058931700000000, 0.0003988300000000, -0.0008022000000000 ] - [ 0.0058763700000000, -0.0004229000000000, -0.0001812000000000 ] - [ 0.0058931700000000, -0.0003988300000000, -0.0008022000000000 ] - [ 0.0058763700000000, 0.0004229000000000, -0.0001812000000000 ] - [ -0.0046567600000000, 0.0000000000000000, -0.0002433800000000 ] - [ -0.0067262400000000, 0.0000000000000000, -0.0002509400000000 ] - [ -0.0059510800000000, 0.0000000000000000, 0.0007867800000000 ] - [ -0.0060884500000000, 0.0000000000000000, 0.0007854500000000 ] - [ 0.0056827000000000, 0.0000049700000000, 0.0014181800000000 ] - [ 0.0050115800000000, -0.0014879700000000, 0.0028347800000000 ] - [ 0.0056827000000000, -0.0000049700000000, 0.0014181800000000 ] - [ 0.0050115800000000, 0.0014879700000000, 0.0028347800000000 ] - [ 0.0045243000000000, 0.0000000000000000, -0.0062559800000000 ] - [ 0.0035791900000000, 0.0000000000000000, -0.0124975400000000 ] - [ 0.0037076200000000, 0.0000000000000000, -0.0128136900000000 ] - [ 0.0033482900000000, 0.0000000000000000, -0.0124951300000000 ] - [ -0.0063675000000000, -0.0016836600000000, -0.0125687000000000 ] - [ -0.0035055400000000, -0.0001905700000000, -0.0126834400000000 ] - [ -0.0063675000000000, 0.0016836600000000, -0.0125687000000000 ] - [ -0.0035055400000000, 0.0001905700000000, -0.0126834400000000 ] - [ 0.0035669800000000, 0.0000000000000000, 0.0126854700000000 ] - [ 0.0162252100000000, 0.0000000000000000, 0.0197316900000000 ] - [ 0.0035850000000000, 0.0000000000000000, 0.0126706000000000 ] - [ 0.0038145400000000, 0.0000000000000000, 0.0122892700000000 ] - [ -0.0034761500000000, 0.0001199800000000, 0.0126014400000000 ] - [ -0.0044793000000000, 0.0031820100000000, 0.0152144100000000 ] - [ -0.0034761500000000, -0.0001199800000000, 0.0126014400000000 ] - [ -0.0044793000000000, -0.0031820100000000, 0.0152144100000000 ] - [ -0.0012455500000000, 0.0000000000000000, 0.0037831700000000 ] - [ -0.0016437800000000, 0.0000000000000000, 0.0027798900000000 ] - [ -0.0018087100000000, 0.0000000000000000, 0.0030333700000000 ] - [ -0.0016295500000000, 0.0000000000000000, 0.0028341400000000 ] - [ 0.0021599300000000, 0.0002190100000000, 0.0022733300000000 ] - [ 0.0015063000000000, 0.0000827400000000, 0.0029075600000000 ] - [ 0.0021599300000000, -0.0002190100000000, 0.0022733300000000 ] - [ 0.0015063000000000, -0.0000827400000000, 0.0029075600000000 ] - [ -0.0016057400000000, 0.0000000000000000, -0.0027728500000000 ] - [ -0.0010052900000000, 0.0000000000000000, 0.0024062800000000 ] - [ -0.0015994500000000, 0.0000000000000000, -0.0028692400000000 ] - [ -0.0019294300000000, 0.0000000000000000, -0.0023464700000000 ] - [ 0.0016737700000000, -0.0000462600000000, -0.0028948500000000 ] - [ 0.0013611600000000, 0.0001109900000000, -0.0047744400000000 ] - [ 0.0016737700000000, 0.0000462600000000, -0.0028948500000000 ] - [ 0.0013611600000000, -0.0001109900000000, -0.0047744400000000 ] - [ -0.0013518400000000, 0.0000000000000000, 0.0120558600000000 ] - [ 0.0014843200000000, 0.0000000000000000, 0.0036594600000000 ] - [ 0.0014475100000000, 0.0000000000000000, 0.0035989700000000 ] - [ 0.0016001900000000, 0.0000000000000000, 0.0036640900000000 ] - [ -0.0018051100000000, -0.0001897600000000, 0.0038163800000000 ] - [ -0.0003541400000000, -0.0001010500000000, 0.0034823700000000 ] - [ -0.0018051100000000, 0.0001897600000000, 0.0038163800000000 ] - [ -0.0003541400000000, 0.0001010500000000, 0.0034823700000000 ] - [ 0.0000199400000000, 0.0000000000000000, -0.0036927800000000 ] - [ 0.0016867700000000, 0.0000000000000000, -0.0040072900000000 ] - [ 0.0014847300000000, 0.0000000000000000, -0.0036799500000000 ] - [ 0.0017707200000000, 0.0000000000000000, -0.0038413500000000 ] - [ -0.0016664100000000, 0.0000044400000000, -0.0036656200000000 ] - [ -0.0003456500000000, 0.0015132100000000, -0.0025442800000000 ] - [ -0.0016664100000000, -0.0000044400000000, -0.0036656200000000 ] - [ -0.0003456500000000, -0.0015132100000000, -0.0025442800000000 ] - [ -0.0025907000000000, 0.0015959300000000, 0.0042587400000000 ] - [ -0.0035073200000000, 0.0034729300000000, 0.0057191700000000 ] - [ -0.0035443600000000, 0.0036516300000000, 0.0056567800000000 ] - [ -0.0034788600000000, 0.0034087900000000, 0.0057261100000000 ] - [ 0.0041010000000000, -0.0039649300000000, 0.0077108100000000 ] - [ 0.0033026000000000, -0.0033845000000000, 0.0060051400000000 ] - [ 0.0038351800000000, -0.0042098900000000, 0.0061961500000000 ] - [ 0.0035696400000000, -0.0036671500000000, 0.0060203600000000 ] - [ -0.0034857300000000, -0.0035341300000000, -0.0059183300000000 ] - [ -0.0035522900000000, -0.0033184000000000, -0.0059604900000000 ] - [ -0.0034657300000000, -0.0035755300000000, -0.0059864700000000 ] - [ -0.0047288900000000, -0.0058419200000000, -0.0074074700000000 ] - [ 0.0034274200000000, 0.0035528800000000, -0.0057531200000000 ] - [ 0.0012922700000000, 0.0019118300000000, -0.0024997100000000 ] - [ 0.0035023000000000, 0.0033824100000000, -0.0057433400000000 ] - [ 0.0031310800000000, 0.0025016600000000, -0.0051338000000000 ] - [ 0.0034274200000000, -0.0035528800000000, -0.0057531200000000 ] - [ 0.0012922700000000, -0.0019118300000000, -0.0024997100000000 ] - [ 0.0035023000000000, -0.0033824100000000, -0.0057433400000000 ] - [ 0.0031310800000000, -0.0025016600000000, -0.0051338000000000 ] - [ -0.0034657300000000, 0.0035755300000000, -0.0059864700000000 ] - [ -0.0047288900000000, 0.0058419200000000, -0.0074074700000000 ] - [ -0.0034857300000000, 0.0035341300000000, -0.0059183300000000 ] - [ -0.0035522900000000, 0.0033184000000000, -0.0059604900000000 ] - [ 0.0041010000000000, 0.0039649300000000, 0.0077108100000000 ] - [ 0.0033026000000000, 0.0033845000000000, 0.0060051400000000 ] - [ 0.0038351800000000, 0.0042098900000000, 0.0061961500000000 ] - [ 0.0035696400000000, 0.0036671500000000, 0.0060203600000000 ] - [ -0.0035443600000000, -0.0036516300000000, 0.0056567800000000 ] - [ -0.0034788600000000, -0.0034087900000000, 0.0057261100000000 ] - [ -0.0025907000000000, -0.0015959300000000, 0.0042587400000000 ] - [ -0.0035073200000000, -0.0034729300000000, 0.0057191700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013169700000000, 0.0000000000000000, -0.0051370400000000 ] - [ -0.0040291600000000, 0.0000000000000000, -0.0038908900000000 ] - [ -0.0032174900000000, 0.0000000000000000, -0.0039353300000000 ] - [ -0.0033783900000000, 0.0000000000000000, -0.0037730100000000 ] - [ 0.0027347900000000, -0.0014712600000000, -0.0040531900000000 ] - [ 0.0034274900000000, 0.0000046100000000, -0.0036925100000000 ] - [ 0.0027347900000000, 0.0014712600000000, -0.0040531900000000 ] - [ 0.0034274900000000, -0.0000046100000000, -0.0036925100000000 ] - [ -0.0034920900000000, 0.0000000000000000, 0.0036793300000000 ] - [ -0.0028368700000000, 0.0000000000000000, 0.0021550800000000 ] - [ -0.0032871300000000, 0.0000000000000000, 0.0036958500000000 ] - [ -0.0033519800000000, 0.0000000000000000, 0.0034702200000000 ] - [ 0.0035085100000000, -0.0000046300000000, 0.0037385700000000 ] - [ 0.0030370300000000, 0.0005357700000000, 0.0043054500000000 ] - [ 0.0035085100000000, 0.0000046300000000, 0.0037385700000000 ] - [ 0.0030370300000000, -0.0005357700000000, 0.0043054500000000 ] - [ -0.0037746100000000, 0.0000000000000000, 0.0389253400000000 ] - [ -0.0057710200000000, 0.0000000000000000, -0.0010585600000000 ] - [ -0.0063602300000000, 0.0000000000000000, -0.0001772400000000 ] - [ -0.0056670200000000, 0.0000000000000000, -0.0010844400000000 ] - [ 0.0054302700000000, -0.0004025000000000, -0.0016947000000000 ] - [ 0.0054515300000000, 0.0004215100000000, -0.0023137600000000 ] - [ 0.0054302700000000, 0.0004025000000000, -0.0016947000000000 ] - [ 0.0054515300000000, -0.0004215100000000, -0.0023137600000000 ] - [ -0.0066672000000000, 0.0000000000000000, 0.0027557300000000 ] - [ -0.0045996700000000, 0.0000000000000000, 0.0027481500000000 ] - [ -0.0053711300000000, 0.0000000000000000, 0.0017113700000000 ] - [ -0.0052378700000000, 0.0000000000000000, 0.0017100100000000 ] - [ 0.0056441200000000, -0.0000051400000000, 0.0010752600000000 ] - [ 0.0063110300000000, 0.0014747300000000, -0.0003455900000000 ] - [ 0.0056441200000000, 0.0000051400000000, 0.0010752600000000 ] - [ 0.0063110300000000, -0.0014747300000000, -0.0003455900000000 ] - [ 0.0026736500000000, 0.0000000000000000, -0.0190398800000000 ] - [ 0.0036481300000000, 0.0000000000000000, -0.0127328200000000 ] - [ 0.0035173600000000, 0.0000000000000000, -0.0124131300000000 ] - [ 0.0038777900000000, 0.0000000000000000, -0.0127350100000000 ] - [ -0.0008665100000000, 0.0017039000000000, -0.0126864400000000 ] - [ -0.0037191900000000, 0.0001905600000000, -0.0125480200000000 ] - [ -0.0008665100000000, -0.0017039000000000, -0.0126864400000000 ] - [ -0.0037191900000000, -0.0001905600000000, -0.0125480200000000 ] - [ 0.0036587300000000, 0.0000000000000000, 0.0125413400000000 ] - [ -0.0088478000000000, 0.0000000000000000, 0.0056039400000000 ] - [ 0.0036416100000000, 0.0000000000000000, 0.0125586800000000 ] - [ 0.0034039200000000, 0.0000000000000000, 0.0129380000000000 ] - [ -0.0037494600000000, -0.0001207600000000, 0.0126296400000000 ] - [ -0.0027319200000000, -0.0031950000000000, 0.0099961800000000 ] - [ -0.0037494600000000, 0.0001207600000000, 0.0126296400000000 ] - [ -0.0027319200000000, 0.0031950000000000, 0.0099961800000000 ] - [ -0.0023366400000000, 0.0000000000000000, 0.0016175000000000 ] - [ -0.0017923800000000, 0.0000000000000000, 0.0028624900000000 ] - [ -0.0016271500000000, 0.0000000000000000, 0.0026063100000000 ] - [ -0.0018066900000000, 0.0000000000000000, 0.0028079400000000 ] - [ 0.0012741200000000, -0.0002150300000000, 0.0033839900000000 ] - [ 0.0019284800000000, -0.0000823300000000, 0.0027364500000000 ] - [ 0.0012741200000000, 0.0002150300000000, 0.0033839900000000 ] - [ 0.0019284800000000, 0.0000823300000000, 0.0027364500000000 ] - [ -0.0018328000000000, 0.0000000000000000, -0.0028661700000000 ] - [ -0.0023909600000000, 0.0000000000000000, -0.0080037400000000 ] - [ -0.0018375200000000, 0.0000000000000000, -0.0027722100000000 ] - [ -0.0015046800000000, 0.0000000000000000, -0.0032959100000000 ] - [ 0.0017617400000000, 0.0000467600000000, -0.0027484900000000 ] - [ 0.0020744400000000, -0.0001091300000000, -0.0008650900000000 ] - [ 0.0017617400000000, -0.0000467600000000, -0.0027484900000000 ] - [ 0.0020744400000000, 0.0001091300000000, -0.0008650900000000 ] - [ 0.0045184400000000, 0.0000000000000000, -0.0041738100000000 ] - [ 0.0016471600000000, 0.0000000000000000, 0.0036858400000000 ] - [ 0.0016900900000000, 0.0000000000000000, 0.0037496400000000 ] - [ 0.0015305800000000, 0.0000000000000000, 0.0036811700000000 ] - [ -0.0013260900000000, 0.0001911100000000, 0.0035287800000000 ] - [ -0.0027818500000000, 0.0001016400000000, 0.0038652700000000 ] - [ -0.0013260900000000, -0.0001911100000000, 0.0035287800000000 ] - [ -0.0027818500000000, -0.0001016400000000, 0.0038652700000000 ] - [ 0.0031236800000000, 0.0000000000000000, -0.0036536800000000 ] - [ 0.0014430600000000, 0.0000000000000000, -0.0033398900000000 ] - [ 0.0016482400000000, 0.0000000000000000, -0.0036671000000000 ] - [ 0.0013615600000000, 0.0000000000000000, -0.0035053900000000 ] - [ -0.0014673400000000, -0.0000043300000000, -0.0036795400000000 ] - [ -0.0027811300000000, -0.0015284200000000, -0.0047827100000000 ] - [ -0.0014673400000000, 0.0000043300000000, -0.0036795400000000 ] - [ -0.0027811300000000, 0.0015284200000000, -0.0047827100000000 ] - [ -0.0044370100000000, 0.0054288800000000, 0.0074308100000000 ] - [ -0.0035227400000000, 0.0035461500000000, 0.0059645600000000 ] - [ -0.0034838300000000, 0.0033649600000000, 0.0060265300000000 ] - [ -0.0035512700000000, 0.0036096200000000, 0.0059574300000000 ] - [ 0.0029390200000000, -0.0030631000000000, 0.0039784100000000 ] - [ 0.0037265300000000, -0.0036335700000000, 0.0056774000000000 ] - [ 0.0031930500000000, -0.0027997100000000, 0.0054817500000000 ] - [ 0.0034597600000000, -0.0033513000000000, 0.0056624500000000 ] - [ -0.0035440200000000, -0.0034839200000000, -0.0057640300000000 ] - [ -0.0034757400000000, -0.0036968100000000, -0.0057199200000000 ] - [ -0.0035630100000000, -0.0034428700000000, -0.0056954500000000 ] - [ -0.0023041400000000, -0.0011821100000000, -0.0042804300000000 ] - [ 0.0036016100000000, 0.0034653000000000, -0.0059307500000000 ] - [ 0.0058543600000000, 0.0052044700000000, -0.0092747100000000 ] - [ 0.0035266700000000, 0.0036369900000000, -0.0059404900000000 ] - [ 0.0038964300000000, 0.0045178300000000, -0.0065474800000000 ] - [ 0.0036016100000000, -0.0034653000000000, -0.0059307500000000 ] - [ 0.0058543600000000, -0.0052044700000000, -0.0092747100000000 ] - [ 0.0035266700000000, -0.0036369900000000, -0.0059404900000000 ] - [ 0.0038964300000000, -0.0045178300000000, -0.0065474800000000 ] - [ -0.0035630100000000, 0.0034428700000000, -0.0056954500000000 ] - [ -0.0023041400000000, 0.0011821100000000, -0.0042804300000000 ] - [ -0.0035440200000000, 0.0034839200000000, -0.0057640300000000 ] - [ -0.0034757400000000, 0.0036968100000000, -0.0057199200000000 ] - [ 0.0029390200000000, 0.0030631000000000, 0.0039784100000000 ] - [ 0.0037265300000000, 0.0036335700000000, 0.0056774000000000 ] - [ 0.0031930500000000, 0.0027997100000000, 0.0054817500000000 ] - [ 0.0034597600000000, 0.0033513000000000, 0.0056624500000000 ] - [ -0.0034838300000000, -0.0033649600000000, 0.0060265300000000 ] - [ -0.0035512700000000, -0.0036096200000000, 0.0059574300000000 ] - [ -0.0044370100000000, -0.0054288800000000, 0.0074308100000000 ] - [ -0.0035227400000000, -0.0035461500000000, 0.0059645600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0050540000000000, 0.0000000000000000, -0.0026373600000000 ] - [ -0.0028485600000000, 0.0000000000000000, -0.0037594600000000 ] - [ -0.0036524700000000, 0.0000000000000000, -0.0037216800000000 ] - [ -0.0030467000000000, 0.0000000000000000, -0.0037538600000000 ] - [ 0.0031576700000000, -0.0013680500000000, -0.0028796500000000 ] - [ 0.0037390100000000, 0.0000424200000000, -0.0037320700000000 ] - [ 0.0031576700000000, 0.0013680500000000, -0.0028796500000000 ] - [ 0.0037390100000000, -0.0000424200000000, -0.0037320700000000 ] - [ 0.0004941600000000, 0.0000000000000000, 0.0037866800000000 ] - [ 0.0048740700000000, 0.0000000000000000, 0.0036759600000000 ] - [ -0.0033356100000000, 0.0000000000000000, 0.0038890100000000 ] - [ -0.0031577700000000, 0.0000000000000000, 0.0037200400000000 ] - [ 0.0028440200000000, 0.0002377500000000, 0.0036768400000000 ] - [ 0.0036072300000000, -0.0000556000000000, 0.0037495200000000 ] - [ 0.0028440200000000, -0.0002377500000000, 0.0036768400000000 ] - [ 0.0036072300000000, 0.0000556000000000, 0.0037495200000000 ] - [ -0.0048698300000000, 0.0000000000000000, -0.0003278400000000 ] - [ -0.0048103200000000, 0.0000000000000000, -0.0012811000000000 ] - [ -0.0056438000000000, 0.0000000000000000, -0.0011520700000000 ] - [ -0.0052139400000000, 0.0000000000000000, -0.0015107500000000 ] - [ 0.0013750700000000, 0.0066645400000000, 0.0014893500000000 ] - [ 0.0064255500000000, -0.0000390200000000, -0.0013556200000000 ] - [ 0.0013750700000000, -0.0066645400000000, 0.0014893500000000 ] - [ 0.0064255500000000, 0.0000390200000000, -0.0013556200000000 ] - [ -0.0067300100000000, 0.0000000000000000, -0.0112255400000000 ] - [ -0.0048126100000000, 0.0000000000000000, 0.0012947500000000 ] - [ -0.0068877600000000, 0.0000000000000000, 0.0010426600000000 ] - [ -0.0050353400000000, 0.0000000000000000, 0.0012762400000000 ] - [ 0.0063918800000000, 0.0005140800000000, 0.0013828000000000 ] - [ 0.0070232400000000, -0.0011618400000000, 0.0003722200000000 ] - [ 0.0063918800000000, -0.0005140800000000, 0.0013828000000000 ] - [ 0.0070232400000000, 0.0011618400000000, 0.0003722200000000 ] - [ -0.2831025100000000, 0.0000000000000000, -0.0077823400000000 ] - [ 0.0045375900000000, 0.0000000000000000, -0.0126513900000000 ] - [ 0.0015467800000000, 0.0000000000000000, -0.0109874000000000 ] - [ 0.0041576100000000, 0.0000000000000000, -0.0126456500000000 ] - [ -0.0029601600000000, -0.0003514500000000, -0.0133443000000000 ] - [ -0.0030416300000000, 0.0000358300000000, -0.0126051500000000 ] - [ -0.0029601600000000, 0.0003514500000000, -0.0133443000000000 ] - [ -0.0030416300000000, -0.0000358300000000, -0.0126051500000000 ] - [ 0.0042739200000000, 0.0000000000000000, 0.0134777700000000 ] - [ 0.0042723900000000, 0.0000000000000000, 0.0125179000000000 ] - [ 0.0037990800000000, 0.0000000000000000, 0.0127499400000000 ] - [ 0.0037955900000000, 0.0000000000000000, 0.0125639400000000 ] - [ -0.0024292800000000, 0.0014752400000000, 0.0120154100000000 ] - [ -0.0029325900000000, -0.0002967500000000, 0.0127887800000000 ] - [ -0.0024292800000000, -0.0014752400000000, 0.0120154100000000 ] - [ -0.0029325900000000, 0.0002967500000000, 0.0127887800000000 ] - [ 0.0341901900000000, 0.0000000000000000, 0.0476536800000000 ] - [ -0.0021863600000000, 0.0000000000000000, 0.0025619500000000 ] - [ -0.0015874300000000, 0.0000000000000000, 0.0023936300000000 ] - [ -0.0020195300000000, 0.0000000000000000, 0.0026528400000000 ] - [ 0.0019850900000000, 0.0004613600000000, 0.0040410300000000 ] - [ 0.0013975500000000, -0.0000263700000000, 0.0029997200000000 ] - [ 0.0019850900000000, -0.0004613600000000, 0.0040410300000000 ] - [ 0.0013975500000000, 0.0000263700000000, 0.0029997200000000 ] - [ -0.0015319300000000, 0.0000000000000000, -0.0033554400000000 ] - [ -0.0019961300000000, 0.0000000000000000, -0.0025803000000000 ] - [ -0.0015154900000000, 0.0000000000000000, -0.0027828100000000 ] - [ -0.0019129600000000, 0.0000000000000000, -0.0027059800000000 ] - [ 0.0013895500000000, -0.0010244900000000, -0.0030629000000000 ] - [ 0.0011624100000000, 0.0003111300000000, -0.0030993900000000 ] - [ 0.0013895500000000, 0.0010244900000000, -0.0030629000000000 ] - [ 0.0011624100000000, -0.0003111300000000, -0.0030993900000000 ] - [ 0.0010978500000000, 0.0000000000000000, 0.0037599100000000 ] - [ 0.0006135800000000, 0.0000000000000000, 0.0035950800000000 ] - [ 0.0013793900000000, 0.0000000000000000, 0.0036842400000000 ] - [ 0.0014279600000000, 0.0000000000000000, 0.0036897600000000 ] - [ -0.0014615400000000, -0.0020386500000000, 0.0045206600000000 ] - [ -0.0023255600000000, 0.0000210400000000, 0.0037101900000000 ] - [ -0.0014615400000000, 0.0020386500000000, 0.0045206600000000 ] - [ -0.0023255600000000, -0.0000210400000000, 0.0037101900000000 ] - [ 0.1623984600000000, 0.0000000000000000, 0.0043907400000000 ] - [ 0.0002899700000000, 0.0000000000000000, -0.0036172200000000 ] - [ 0.0032576600000000, 0.0000000000000000, -0.0038108300000000 ] - [ 0.0009198700000000, 0.0000000000000000, -0.0036177900000000 ] - [ -0.0021710000000000, -0.0001290600000000, -0.0036958400000000 ] - [ -0.0018932700000000, 0.0000205300000000, -0.0037042200000000 ] - [ -0.0021710000000000, 0.0001290600000000, -0.0036958400000000 ] - [ -0.0018932700000000, -0.0000205300000000, -0.0037042200000000 ] - [ 0.0388833200000000, -0.0426634200000000, -0.0209143700000000 ] - [ -0.0040133300000000, 0.0036649800000000, 0.0060182400000000 ] - [ -0.0027524700000000, 0.0027333000000000, 0.0051311400000000 ] - [ -0.0038394000000000, 0.0036713600000000, 0.0059627500000000 ] - [ 0.0042640500000000, -0.0034108500000000, 0.0055464500000000 ] - [ 0.0031703000000000, -0.0034222100000000, 0.0057079600000000 ] - [ 0.0040085300000000, -0.0039746000000000, 0.0063072300000000 ] - [ 0.0032270500000000, -0.0033615900000000, 0.0057181000000000 ] - [ -0.0032873100000000, -0.0035979200000000, -0.0057742400000000 ] - [ -0.0037325800000000, -0.0034762100000000, -0.0058615100000000 ] - [ -0.0041206800000000, -0.0035798600000000, -0.0069782100000000 ] - [ -0.0038771800000000, -0.0037110700000000, -0.0058608300000000 ] - [ 0.0029968800000000, 0.0039367900000000, -0.0052486200000000 ] - [ 0.0030363900000000, 0.0032152000000000, -0.0058939000000000 ] - [ 0.0031737900000000, 0.0028002600000000, -0.0054638500000000 ] - [ 0.0033918500000000, 0.0036623500000000, -0.0058987100000000 ] - [ 0.0029968800000000, -0.0039367900000000, -0.0052486200000000 ] - [ 0.0030363900000000, -0.0032152000000000, -0.0058939000000000 ] - [ 0.0031737900000000, -0.0028002600000000, -0.0054638500000000 ] - [ 0.0033918500000000, -0.0036623500000000, -0.0058987100000000 ] - [ -0.0041206800000000, 0.0035798600000000, -0.0069782100000000 ] - [ -0.0038771800000000, 0.0037110700000000, -0.0058608300000000 ] - [ -0.0032873100000000, 0.0035979200000000, -0.0057742400000000 ] - [ -0.0037325800000000, 0.0034762100000000, -0.0058615100000000 ] - [ 0.0042640500000000, 0.0034108500000000, 0.0055464500000000 ] - [ 0.0031703000000000, 0.0034222100000000, 0.0057079600000000 ] - [ 0.0040085300000000, 0.0039746000000000, 0.0063072300000000 ] - [ 0.0032270500000000, 0.0033615900000000, 0.0057181000000000 ] - [ -0.0027524700000000, -0.0027333000000000, 0.0051311400000000 ] - [ -0.0038394000000000, -0.0036713600000000, 0.0059627500000000 ] - [ 0.0388833200000000, 0.0426634200000000, -0.0209143700000000 ] - [ -0.0040133300000000, -0.0036649800000000, 0.0060182400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015328000000000, 0.0000000000000000, -0.0048490600000000 ] - [ -0.0037575700000000, 0.0000000000000000, -0.0037182700000000 ] - [ -0.0029460100000000, 0.0000000000000000, -0.0037544000000000 ] - [ -0.0035584400000000, 0.0000000000000000, -0.0037231900000000 ] - [ 0.0034402400000000, 0.0013703000000000, -0.0045965700000000 ] - [ 0.0028609200000000, -0.0000432900000000, -0.0037447100000000 ] - [ 0.0034402400000000, -0.0013703000000000, -0.0045965700000000 ] - [ 0.0028609200000000, 0.0000432900000000, -0.0037447100000000 ] - [ -0.0071290800000000, 0.0000000000000000, 0.0036889900000000 ] - [ -0.0113661800000000, 0.0000000000000000, 0.0038016800000000 ] - [ -0.0032646900000000, 0.0000000000000000, 0.0035860500000000 ] - [ -0.0034501700000000, 0.0000000000000000, 0.0037554100000000 ] - [ 0.0037649900000000, -0.0002394300000000, 0.0038004800000000 ] - [ 0.0029919300000000, 0.0000553300000000, 0.0037280400000000 ] - [ 0.0037649900000000, 0.0002394300000000, 0.0038004800000000 ] - [ 0.0029919300000000, -0.0000553300000000, 0.0037280400000000 ] - [ -0.0064896800000000, 0.0000000000000000, -0.0021783100000000 ] - [ -0.0065208500000000, 0.0000000000000000, -0.0012117800000000 ] - [ -0.0056878800000000, 0.0000000000000000, -0.0013428600000000 ] - [ -0.0061143200000000, 0.0000000000000000, -0.0009810500000000 ] - [ 0.0099793500000000, -0.0067424400000000, -0.0040118200000000 ] - [ 0.0048953400000000, 0.0000374200000000, -0.0011419200000000 ] - [ 0.0099793500000000, 0.0067424400000000, -0.0040118200000000 ] - [ 0.0048953400000000, -0.0000374200000000, -0.0011419200000000 ] - [ -0.0045903900000000, 0.0000000000000000, 0.0138464200000000 ] - [ -0.0065172100000000, 0.0000000000000000, 0.0012032100000000 ] - [ -0.0044220300000000, 0.0000000000000000, 0.0014531200000000 ] - [ -0.0062948900000000, 0.0000000000000000, 0.0012194300000000 ] - [ 0.0049301700000000, -0.0005186000000000, 0.0011092400000000 ] - [ 0.0042692300000000, 0.0011647300000000, 0.0021197100000000 ] - [ 0.0049301700000000, 0.0005186000000000, 0.0011092400000000 ] - [ 0.0042692300000000, -0.0011647300000000, 0.0021197100000000 ] - [ 0.2988867700000000, 0.0000000000000000, -0.0167385200000000 ] - [ 0.0026832400000000, 0.0000000000000000, -0.0125790900000000 ] - [ 0.0057006800000000, 0.0000000000000000, -0.0142597100000000 ] - [ 0.0030640300000000, 0.0000000000000000, -0.0125846800000000 ] - [ -0.0042799800000000, 0.0003615100000000, -0.0118811800000000 ] - [ -0.0041869100000000, -0.0000366400000000, -0.0126258800000000 ] - [ -0.0042799800000000, -0.0003615100000000, -0.0118811800000000 ] - [ -0.0041869100000000, 0.0000366400000000, -0.0126258800000000 ] - [ 0.0029446900000000, 0.0000000000000000, 0.0117411600000000 ] - [ 0.0029434200000000, 0.0000000000000000, 0.0127079600000000 ] - [ 0.0034275600000000, 0.0000000000000000, 0.0124805100000000 ] - [ 0.0034239500000000, 0.0000000000000000, 0.0126671200000000 ] - [ -0.0048039900000000, -0.0014828700000000, 0.0132153900000000 ] - [ -0.0042952400000000, 0.0002951800000000, 0.0124457800000000 ] - [ -0.0048039900000000, 0.0014828700000000, 0.0132153900000000 ] - [ -0.0042952400000000, -0.0002951800000000, 0.0124457800000000 ] - [ -0.0379337800000000, 0.0000000000000000, -0.0414971200000000 ] - [ -0.0012452900000000, 0.0000000000000000, 0.0030811500000000 ] - [ -0.0018449600000000, 0.0000000000000000, 0.0032615600000000 ] - [ -0.0014138100000000, 0.0000000000000000, 0.0029915100000000 ] - [ 0.0014445200000000, -0.0004643400000000, 0.0015937200000000 ] - [ 0.0020401100000000, 0.0000268800000000, 0.0026430300000000 ] - [ 0.0014445200000000, 0.0004643400000000, 0.0015937200000000 ] - [ 0.0020401100000000, -0.0000268800000000, 0.0026430300000000 ] - [ -0.0019054900000000, 0.0000000000000000, -0.0022864600000000 ] - [ -0.0014334100000000, 0.0000000000000000, -0.0030654300000000 ] - [ -0.0019227000000000, 0.0000000000000000, -0.0028610300000000 ] - [ -0.0015190900000000, 0.0000000000000000, -0.0029406900000000 ] - [ 0.0020483100000000, 0.0010326400000000, -0.0025820900000000 ] - [ 0.0022673200000000, -0.0003049400000000, -0.0025463000000000 ] - [ 0.0020483100000000, -0.0010326400000000, -0.0025820900000000 ] - [ 0.0022673200000000, 0.0003049400000000, -0.0025463000000000 ] - [ 0.0020461700000000, 0.0000000000000000, 0.0035842300000000 ] - [ 0.0025244800000000, 0.0000000000000000, 0.0037509500000000 ] - [ 0.0017593800000000, 0.0000000000000000, 0.0036608200000000 ] - [ 0.0017035400000000, 0.0000000000000000, 0.0036549300000000 ] - [ -0.0016685900000000, 0.0020647900000000, 0.0028149900000000 ] - [ -0.0008022800000000, -0.0000203500000000, 0.0036358300000000 ] - [ -0.0016685900000000, -0.0020647900000000, 0.0028149900000000 ] - [ -0.0008022800000000, 0.0000203500000000, 0.0036358300000000 ] - [ -0.1669506400000000, 0.0000000000000000, -0.0121412100000000 ] - [ 0.0028396900000000, 0.0000000000000000, -0.0037303100000000 ] - [ -0.0001510800000000, 0.0000000000000000, -0.0035362900000000 ] - [ 0.0022177300000000, 0.0000000000000000, -0.0037295200000000 ] - [ -0.0009578700000000, 0.0001302700000000, -0.0036496600000000 ] - [ -0.0012276600000000, -0.0000208000000000, -0.0036394400000000 ] - [ -0.0009578700000000, -0.0001302700000000, -0.0036496600000000 ] - [ -0.0012276600000000, 0.0000208000000000, -0.0036394400000000 ] - [ -0.0462103900000000, 0.0489821600000000, 0.0321774200000000 ] - [ -0.0030117800000000, 0.0033543800000000, 0.0056648400000000 ] - [ -0.0042817600000000, 0.0043059400000000, 0.0065596300000000 ] - [ -0.0031878300000000, 0.0033448900000000, 0.0057193100000000 ] - [ 0.0027560600000000, -0.0036173900000000, 0.0061470900000000 ] - [ 0.0038613400000000, -0.0035954800000000, 0.0059747000000000 ] - [ 0.0030149400000000, -0.0030368200000000, 0.0053693800000000 ] - [ 0.0038045100000000, -0.0036575700000000, 0.0059650800000000 ] - [ -0.0037442000000000, -0.0034170900000000, -0.0059086000000000 ] - [ -0.0032917000000000, -0.0035412300000000, -0.0058196800000000 ] - [ -0.0029002400000000, -0.0034399500000000, -0.0046888200000000 ] - [ -0.0031482400000000, -0.0033048200000000, -0.0058180300000000 ] - [ 0.0040362200000000, 0.0030738600000000, -0.0064377100000000 ] - [ 0.0039925000000000, 0.0038017000000000, -0.0057948200000000 ] - [ 0.0038575000000000, 0.0042251200000000, -0.0062228300000000 ] - [ 0.0036417300000000, 0.0033587000000000, -0.0057871900000000 ] - [ 0.0040362200000000, -0.0030738600000000, -0.0064377100000000 ] - [ 0.0039925000000000, -0.0038017000000000, -0.0057948200000000 ] - [ 0.0038575000000000, -0.0042251200000000, -0.0062228300000000 ] - [ 0.0036417300000000, -0.0033587000000000, -0.0057871900000000 ] - [ -0.0029002400000000, 0.0034399500000000, -0.0046888200000000 ] - [ -0.0031482400000000, 0.0033048200000000, -0.0058180300000000 ] - [ -0.0037442000000000, 0.0034170900000000, -0.0059086000000000 ] - [ -0.0032917000000000, 0.0035412300000000, -0.0058196800000000 ] - [ 0.0027560600000000, 0.0036173900000000, 0.0061470900000000 ] - [ 0.0038613400000000, 0.0035954800000000, 0.0059747000000000 ] - [ 0.0030149400000000, 0.0030368200000000, 0.0053693800000000 ] - [ 0.0038045100000000, 0.0036575700000000, 0.0059650800000000 ] - [ -0.0042817600000000, -0.0043059400000000, 0.0065596300000000 ] - [ -0.0031878300000000, -0.0033448900000000, 0.0057193100000000 ] - [ -0.0462103900000000, -0.0489821600000000, 0.0321774200000000 ] - [ -0.0030117800000000, -0.0033543800000000, 0.0056648400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033064000000000, -0.0023972900000000, -0.0037401200000000 ] - [ -0.0033012000000000, -0.0001053000000000, -0.0037381900000000 ] - [ -0.0033020700000000, 0.0006582900000000, -0.0037407800000000 ] - [ -0.0033015000000000, 0.0000858400000000, -0.0037382200000000 ] - [ 0.0022179800000000, 0.0025037200000000, -0.0069252700000000 ] - [ 0.0033679100000000, -0.0000013600000000, -0.0037515000000000 ] - [ 0.0044037800000000, 0.0025341700000000, -0.0005115200000000 ] - [ 0.0032337000000000, -0.0000023600000000, -0.0037249100000000 ] - [ -0.0032948000000000, 0.0000811900000000, 0.0037352600000000 ] - [ -0.0033010100000000, -0.0032765500000000, 0.0037427600000000 ] - [ -0.0033032600000000, 0.0002158200000000, 0.0037376700000000 ] - [ -0.0032976000000000, 0.0005260700000000, 0.0037382800000000 ] - [ 0.0035245000000000, -0.0000341000000000, 0.0036956400000000 ] - [ 0.0031649600000000, 0.0000031400000000, 0.0037249800000000 ] - [ 0.0030778100000000, -0.0000366300000000, 0.0037814000000000 ] - [ 0.0034376400000000, 0.0000021000000000, 0.0037503100000000 ] - [ -0.0056684000000000, -0.0000003300000000, -0.0012662600000000 ] - [ -0.0056627100000000, -0.0002109700000000, -0.0012472800000000 ] - [ -0.0056611200000000, 0.0008205200000000, -0.0012452100000000 ] - [ -0.0056644900000000, 0.0002251300000000, -0.0012477200000000 ] - [ 0.0134600900000000, 0.0056247600000000, 0.0004259600000000 ] - [ 0.0052510100000000, -0.0000075800000000, -0.0010579900000000 ] - [ -0.0022182300000000, 0.0056841600000000, -0.0029617900000000 ] - [ 0.0060758600000000, -0.0000085800000000, -0.0014394300000000 ] - [ -0.0056495900000000, -0.0017685100000000, 0.0012276000000000 ] - [ -0.0056637500000000, -0.0003355800000000, 0.0012482800000000 ] - [ -0.0056648000000000, 0.0009530500000000, 0.0012533400000000 ] - [ -0.0056625500000000, 0.0003728000000000, 0.0012482700000000 ] - [ 0.0057604300000000, -0.0000256200000000, 0.0013677500000000 ] - [ 0.0022166700000000, 0.0037259600000000, 0.0044272200000000 ] - [ 0.0055658000000000, -0.0000299800000000, 0.0011270300000000 ] - [ 0.0091216700000000, 0.0037252200000000, -0.0019496500000000 ] - [ 0.0011659400000000, -0.2833608000000000, -0.0093561200000000 ] - [ 0.0036144700000000, -0.0002705600000000, -0.0126149500000000 ] - [ 0.0035966200000000, 0.0043355300000000, -0.0125901600000000 ] - [ 0.0036129400000000, 0.0002034900000000, -0.0126151700000000 ] - [ -0.0039679400000000, -0.0004921700000000, -0.0103343000000000 ] - [ -0.0035770800000000, -0.0000004600000000, -0.0125543800000000 ] - [ -0.0032548300000000, -0.0005016600000000, -0.0148991300000000 ] - [ -0.0036494400000000, -0.0000018400000000, -0.0126755000000000 ] - [ 0.0036133600000000, -0.0001487900000000, 0.0126149000000000 ] - [ 0.0036177600000000, -0.0001487500000000, 0.0126146500000000 ] - [ 0.0036117800000000, 0.0008053400000000, 0.0126144200000000 ] - [ 0.0036160700000000, 0.0008052700000000, 0.0126155300000000 ] - [ -0.0021447100000000, -0.0000649200000000, 0.0126691400000000 ] - [ -0.0039074600000000, -0.0005062900000000, 0.0108378400000000 ] - [ -0.0051032800000000, -0.0000757300000000, 0.0125548200000000 ] - [ -0.0033156900000000, -0.0005169300000000, 0.0144017200000000 ] - [ -0.0016877600000000, 0.0179500100000000, 0.0025973000000000 ] - [ -0.0017183300000000, 0.0000818400000000, 0.0028212100000000 ] - [ -0.0017225000000000, -0.0004436700000000, 0.0028075500000000 ] - [ -0.0017174200000000, -0.0000810200000000, 0.0028208800000000 ] - [ 0.0018533500000000, -0.0007766400000000, -0.0002453800000000 ] - [ 0.0017654300000000, -0.0000048000000000, 0.0027604700000000 ] - [ 0.0015794500000000, -0.0007795500000000, 0.0059015900000000 ] - [ 0.0016703300000000, -0.0000043400000000, 0.0028807400000000 ] - [ -0.0017187100000000, 0.0000740000000000, -0.0028207800000000 ] - [ -0.0017165400000000, 0.0000931500000000, -0.0028191600000000 ] - [ -0.0017171800000000, -0.0001312300000000, -0.0028218000000000 ] - [ -0.0017181900000000, -0.0001330200000000, -0.0028209000000000 ] - [ 0.0012248500000000, 0.0001873400000000, -0.0029875600000000 ] - [ 0.0032072900000000, -0.0004217600000000, -0.0012727800000000 ] - [ 0.0022159000000000, 0.0001916900000000, -0.0026473800000000 ] - [ 0.0002181900000000, -0.0004238800000000, -0.0043755900000000 ] - [ 0.0015593700000000, 0.0016941400000000, 0.0036839400000000 ] - [ 0.0015649400000000, 0.0000497800000000, 0.0036719300000000 ] - [ 0.0015635500000000, -0.0005824300000000, 0.0036730400000000 ] - [ 0.0015673100000000, -0.0000452600000000, 0.0036725300000000 ] - [ -0.0035688000000000, -0.0004116700000000, 0.0042886900000000 ] - [ -0.0011546100000000, 0.0000451100000000, 0.0037222800000000 ] - [ 0.0004706200000000, -0.0004167000000000, 0.0030448900000000 ] - [ -0.0019771000000000, 0.0000460000000000, 0.0036235600000000 ] - [ 0.0017672700000000, 0.0207192900000000, -0.0037664300000000 ] - [ 0.0015660800000000, 0.0001688200000000, -0.0036736400000000 ] - [ 0.0015779600000000, -0.0005598500000000, -0.0036730900000000 ] - [ 0.0015663800000000, -0.0001709400000000, -0.0036735600000000 ] - [ -0.0016181800000000, 0.0000042800000000, -0.0036594500000000 ] - [ -0.0011517800000000, -0.0000214500000000, -0.0039026500000000 ] - [ -0.0015141400000000, 0.0000052800000000, -0.0036861900000000 ] - [ -0.0019827500000000, -0.0000195800000000, -0.0034432500000000 ] - [ -0.0494108500000000, 0.1170994500000000, 0.0638945100000000 ] - [ -0.0035725100000000, 0.0036890000000000, 0.0058986200000000 ] - [ -0.0028375100000000, 0.0000528700000000, 0.0048854000000000 ] - [ -0.0034778200000000, 0.0033515300000000, 0.0057959200000000 ] - [ 0.0031850700000000, -0.0023299200000000, 0.0052084900000000 ] - [ 0.0035303300000000, -0.0034392400000000, 0.0058359500000000 ] - [ 0.0037270600000000, -0.0043391700000000, 0.0063155100000000 ] - [ 0.0035013600000000, -0.0035800000000000, 0.0058467100000000 ] - [ -0.0040088600000000, -0.0041941200000000, -0.0063790300000000 ] - [ -0.0032240100000000, -0.0043292400000000, -0.0060993400000000 ] - [ -0.0032508600000000, -0.0030943000000000, -0.0058135100000000 ] - [ -0.0037278200000000, -0.0030251100000000, -0.0055803700000000 ] - [ 0.0036811400000000, 0.0040814200000000, -0.0061276300000000 ] - [ 0.0039032700000000, 0.0043986900000000, -0.0061364000000000 ] - [ 0.0032434100000000, 0.0029228500000000, -0.0055992400000000 ] - [ 0.0035558000000000, 0.0030678400000000, -0.0056438800000000 ] - [ 0.0033481900000000, -0.0029496900000000, -0.0055598100000000 ] - [ 0.0031343600000000, -0.0026320600000000, -0.0055539200000000 ] - [ 0.0037899800000000, -0.0040965200000000, -0.0060858400000000 ] - [ 0.0034695900000000, -0.0039476100000000, -0.0060392900000000 ] - [ -0.0037786200000000, 0.0039250400000000, -0.0058726200000000 ] - [ -0.0033022600000000, 0.0039935200000000, -0.0061043600000000 ] - [ -0.0030180000000000, 0.0028238500000000, -0.0053024300000000 ] - [ -0.0038044500000000, 0.0026937700000000, -0.0055846700000000 ] - [ 0.0038468700000000, 0.0046963800000000, 0.0064762300000000 ] - [ 0.0034999400000000, 0.0035808700000000, 0.0058480900000000 ] - [ 0.0033004700000000, 0.0026733300000000, 0.0053623500000000 ] - [ 0.0035282800000000, 0.0034381100000000, 0.0058363600000000 ] - [ -0.0041809700000000, -0.0069006200000000, 0.0067849400000000 ] - [ -0.0035514200000000, -0.0036683800000000, 0.0058882500000000 ] - [ 0.0446206900000000, 0.1139217000000000, -0.0550902900000000 ] - [ -0.0034589200000000, -0.0033291100000000, 0.0057850300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020755800000000, 0.0000000000000000, 0.0005196500000000 ] - [ -0.0033670000000000, 0.0000000000000000, -0.0036976700000000 ] - [ -0.0032534500000000, 0.0000000000000000, -0.0034326800000000 ] - [ -0.0033289200000000, 0.0000000000000000, -0.0037178100000000 ] - [ 0.0039437400000000, -0.0036526500000000, -0.0052177500000000 ] - [ 0.0032734500000000, -0.0000250300000000, -0.0037782600000000 ] - [ 0.0039437400000000, 0.0036526500000000, -0.0052177500000000 ] - [ 0.0032734500000000, 0.0000250300000000, -0.0037782600000000 ] - [ -0.0031568800000000, 0.0000000000000000, 0.0039268200000000 ] - [ -0.0036701800000000, 0.0000000000000000, 0.0010376900000000 ] - [ -0.0031476100000000, 0.0000000000000000, 0.0036601100000000 ] - [ -0.0035957800000000, 0.0000000000000000, 0.0036086000000000 ] - [ 0.0031939300000000, -0.0001272300000000, 0.0038921200000000 ] - [ 0.0033558300000000, -0.0000463100000000, 0.0038861300000000 ] - [ 0.0031939300000000, 0.0001272300000000, 0.0038921200000000 ] - [ 0.0033558300000000, 0.0000463100000000, 0.0038861300000000 ] - [ -0.0026499600000000, 0.0000000000000000, 0.0051618000000000 ] - [ -0.0057823100000000, 0.0000000000000000, -0.0011305600000000 ] - [ -0.0057200200000000, 0.0000000000000000, -0.0014496400000000 ] - [ -0.0056865500000000, 0.0000000000000000, -0.0011271400000000 ] - [ 0.0097296600000000, 0.0020776200000000, -0.0011782900000000 ] - [ 0.0054589500000000, 0.0000107400000000, -0.0013145000000000 ] - [ 0.0097296600000000, -0.0020776200000000, -0.0011782900000000 ] - [ 0.0054589500000000, -0.0000107400000000, -0.0013145000000000 ] - [ -0.0185100100000000, 0.0000000000000000, 0.0083507500000000 ] - [ -0.0052173300000000, 0.0000000000000000, 0.0013188400000000 ] - [ -0.0053463400000000, 0.0000000000000000, 0.0009193800000000 ] - [ -0.0056107800000000, 0.0000000000000000, 0.0013026100000000 ] - [ 0.0057230700000000, -0.0000707600000000, 0.0012338100000000 ] - [ 0.0040868600000000, 0.0016195800000000, 0.0038705900000000 ] - [ 0.0057230700000000, 0.0000707600000000, 0.0012338100000000 ] - [ 0.0040868600000000, -0.0016195800000000, 0.0038705900000000 ] - [ 0.0059854700000000, 0.0000000000000000, -0.2980802800000000 ] - [ 0.0035785400000000, 0.0000000000000000, -0.0127689200000000 ] - [ 0.0052496300000000, 0.0000000000000000, -0.0160022800000000 ] - [ 0.0035824800000000, 0.0000000000000000, -0.0127068500000000 ] - [ -0.0028722500000000, -0.0022934400000000, -0.0104191700000000 ] - [ -0.0036227100000000, -0.0000608300000000, -0.0125127400000000 ] - [ -0.0028722500000000, 0.0022934400000000, -0.0104191700000000 ] - [ -0.0036227100000000, 0.0000608300000000, -0.0125127400000000 ] - [ 0.0037067500000000, 0.0000000000000000, 0.0130705900000000 ] - [ 0.0027478700000000, 0.0000000000000000, 0.0130688100000000 ] - [ 0.0036640900000000, 0.0000000000000000, 0.0128350700000000 ] - [ 0.0034778500000000, 0.0000000000000000, 0.0128348000000000 ] - [ -0.0042160600000000, 0.0000622100000000, 0.0122674000000000 ] - [ -0.0034381500000000, -0.0017875800000000, 0.0100542000000000 ] - [ -0.0042160600000000, -0.0000622100000000, 0.0122674000000000 ] - [ -0.0034381500000000, 0.0017875800000000, 0.0100542000000000 ] - [ 0.0445101200000000, 0.0000000000000000, 0.1515275500000000 ] - [ -0.0017040600000000, 0.0000000000000000, 0.0029728100000000 ] - [ -0.0010445100000000, 0.0000000000000000, 0.0046501600000000 ] - [ -0.0016998300000000, 0.0000000000000000, 0.0029173700000000 ] - [ 0.0019844300000000, -0.0002767300000000, 0.0003135900000000 ] - [ 0.0017597300000000, 0.0000024300000000, 0.0027113500000000 ] - [ 0.0019844300000000, 0.0002767300000000, 0.0003135900000000 ] - [ 0.0017597300000000, -0.0000024300000000, 0.0027113500000000 ] - [ -0.0015881300000000, 0.0000000000000000, -0.0032789400000000 ] - [ -0.0018661700000000, 0.0000000000000000, -0.0036312300000000 ] - [ -0.0016770200000000, 0.0000000000000000, -0.0030746900000000 ] - [ -0.0016665600000000, 0.0000000000000000, -0.0030718200000000 ] - [ 0.0015511200000000, 0.0000704900000000, -0.0022265200000000 ] - [ 0.0030603200000000, -0.0003923300000000, -0.0009287300000000 ] - [ 0.0015511200000000, -0.0000704900000000, -0.0022265200000000 ] - [ 0.0030603200000000, 0.0003923300000000, -0.0009287300000000 ] - [ 0.0021915100000000, 0.0000000000000000, 0.0029709000000000 ] - [ 0.0015601400000000, 0.0000000000000000, 0.0036339700000000 ] - [ 0.0017619000000000, 0.0000000000000000, 0.0034647800000000 ] - [ 0.0014394000000000, 0.0000000000000000, 0.0036393800000000 ] - [ -0.0006334300000000, 0.0006857400000000, 0.0042099500000000 ] - [ -0.0017570400000000, 0.0001337900000000, 0.0038815900000000 ] - [ -0.0006334300000000, -0.0006857400000000, 0.0042099500000000 ] - [ -0.0017570400000000, -0.0001337900000000, 0.0038815900000000 ] - [ 0.0080338600000000, 0.0000000000000000, 0.0175994100000000 ] - [ 0.0016600300000000, 0.0000000000000000, -0.0035750000000000 ] - [ 0.0004319700000000, 0.0000000000000000, -0.0034933000000000 ] - [ 0.0016665200000000, 0.0000000000000000, -0.0036116600000000 ] - [ -0.0015387100000000, 0.0000234400000000, -0.0037113400000000 ] - [ -0.0020101600000000, 0.0000935200000000, -0.0041317500000000 ] - [ -0.0015387100000000, -0.0000234400000000, -0.0037113400000000 ] - [ -0.0020101600000000, -0.0000935200000000, -0.0041317500000000 ] - [ -0.0297265600000000, 0.0612659500000000, 0.0576104700000000 ] - [ -0.0035267600000000, 0.0035471600000000, 0.0058786400000000 ] - [ -0.0042960500000000, 0.0048090700000000, 0.0066930500000000 ] - [ -0.0035178200000000, 0.0035115700000000, 0.0058611700000000 ] - [ 0.0031463200000000, -0.0010675700000000, 0.0031659100000000 ] - [ 0.0034692500000000, -0.0034410600000000, 0.0057682200000000 ] - [ 0.0036603400000000, -0.0039416000000000, 0.0059478400000000 ] - [ 0.0035126900000000, -0.0035215000000000, 0.0058251700000000 ] - [ -0.0037645400000000, -0.0036931900000000, -0.0061104300000000 ] - [ -0.0034112700000000, -0.0035711800000000, -0.0058754900000000 ] - [ -0.0037856800000000, -0.0036731600000000, -0.0058500800000000 ] - [ -0.0032993200000000, -0.0034810500000000, -0.0058547800000000 ] - [ 0.0038566100000000, 0.0032316100000000, -0.0056414000000000 ] - [ 0.0015438100000000, 0.0016261200000000, -0.0050494500000000 ] - [ 0.0036066700000000, 0.0037489600000000, -0.0059298900000000 ] - [ 0.0035581600000000, 0.0037617700000000, -0.0059113400000000 ] - [ 0.0038566100000000, -0.0032316100000000, -0.0056414000000000 ] - [ 0.0015438100000000, -0.0016261200000000, -0.0050494500000000 ] - [ 0.0036066700000000, -0.0037489600000000, -0.0059298900000000 ] - [ 0.0035581600000000, -0.0037617700000000, -0.0059113400000000 ] - [ -0.0037856800000000, 0.0036731600000000, -0.0058500800000000 ] - [ -0.0032993200000000, 0.0034810500000000, -0.0058547800000000 ] - [ -0.0037645400000000, 0.0036931900000000, -0.0061104300000000 ] - [ -0.0034112700000000, 0.0035711800000000, -0.0058754900000000 ] - [ 0.0031463200000000, 0.0010675700000000, 0.0031659100000000 ] - [ 0.0034692500000000, 0.0034410600000000, 0.0057682200000000 ] - [ 0.0036603400000000, 0.0039416000000000, 0.0059478400000000 ] - [ 0.0035126900000000, 0.0035215000000000, 0.0058251700000000 ] - [ -0.0042960500000000, -0.0048090700000000, 0.0066930500000000 ] - [ -0.0035178200000000, -0.0035115700000000, 0.0058611700000000 ] - [ -0.0297265600000000, -0.0612659500000000, 0.0576104700000000 ] - [ -0.0035267600000000, -0.0035471600000000, 0.0058786400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0045435200000000, 0.0000000000000000, -0.0080381000000000 ] - [ -0.0032348800000000, 0.0000000000000000, -0.0037786200000000 ] - [ -0.0033501200000000, 0.0000000000000000, -0.0040397500000000 ] - [ -0.0032733100000000, 0.0000000000000000, -0.0037587600000000 ] - [ 0.0026680700000000, 0.0036108500000000, -0.0022558600000000 ] - [ 0.0033301600000000, 0.0000252900000000, -0.0036992500000000 ] - [ 0.0026680700000000, -0.0036108500000000, -0.0022558600000000 ] - [ 0.0033301600000000, -0.0000252900000000, -0.0036992500000000 ] - [ -0.0034340000000000, 0.0000000000000000, 0.0035545800000000 ] - [ -0.0029282000000000, 0.0000000000000000, 0.0064262300000000 ] - [ -0.0034535000000000, 0.0000000000000000, 0.0038170000000000 ] - [ -0.0030093100000000, 0.0000000000000000, 0.0038675200000000 ] - [ 0.0034046200000000, 0.0001260900000000, 0.0035847300000000 ] - [ 0.0032489000000000, 0.0000458000000000, 0.0035908900000000 ] - [ 0.0034046200000000, -0.0001260900000000, 0.0035847300000000 ] - [ 0.0032489000000000, -0.0000458000000000, 0.0035908900000000 ] - [ -0.0086424300000000, 0.0000000000000000, -0.0076216200000000 ] - [ -0.0055432600000000, 0.0000000000000000, -0.0013659000000000 ] - [ -0.0056031700000000, 0.0000000000000000, -0.0010491700000000 ] - [ -0.0056385600000000, 0.0000000000000000, -0.0013680500000000 ] - [ 0.0015902600000000, -0.0020717400000000, -0.0012964800000000 ] - [ 0.0058680400000000, -0.0000107000000000, -0.0011793500000000 ] - [ 0.0015902600000000, 0.0020717400000000, -0.0012964800000000 ] - [ 0.0058680400000000, 0.0000107000000000, -0.0011793500000000 ] - [ 0.0070255400000000, 0.0000000000000000, -0.0057757700000000 ] - [ -0.0061037100000000, 0.0000000000000000, 0.0011747400000000 ] - [ -0.0059813700000000, 0.0000000000000000, 0.0015685800000000 ] - [ -0.0057132100000000, 0.0000000000000000, 0.0011916700000000 ] - [ 0.0056035800000000, 0.0000708400000000, 0.0012630700000000 ] - [ 0.0072442300000000, -0.0016232400000000, -0.0013466200000000 ] - [ 0.0056035800000000, -0.0000708400000000, 0.0012630700000000 ] - [ 0.0072442300000000, 0.0016232400000000, -0.0013466200000000 ] - [ -0.0029474600000000, 0.0000000000000000, 0.2662604900000000 ] - [ 0.0036509200000000, 0.0000000000000000, -0.0124632800000000 ] - [ 0.0019775000000000, 0.0000000000000000, -0.0092475900000000 ] - [ 0.0036437600000000, 0.0000000000000000, -0.0125247300000000 ] - [ -0.0043353600000000, 0.0022712900000000, -0.0148094500000000 ] - [ -0.0036019700000000, 0.0000604300000000, -0.0127174900000000 ] - [ -0.0043353600000000, -0.0022712900000000, -0.0148094500000000 ] - [ -0.0036019700000000, -0.0000604300000000, -0.0127174900000000 ] - [ 0.0035170800000000, 0.0000000000000000, 0.0121670400000000 ] - [ 0.0044848500000000, 0.0000000000000000, 0.0121652800000000 ] - [ 0.0035613500000000, 0.0000000000000000, 0.0123977300000000 ] - [ 0.0037476300000000, 0.0000000000000000, 0.0123973700000000 ] - [ -0.0030161200000000, -0.0000522100000000, 0.0129557500000000 ] - [ -0.0037812600000000, 0.0017762400000000, 0.0151619600000000 ] - [ -0.0030161200000000, 0.0000522100000000, 0.0129557500000000 ] - [ -0.0037812600000000, -0.0017762400000000, 0.0151619600000000 ] - [ -0.0454866000000000, 0.0000000000000000, -0.1394055700000000 ] - [ -0.0017328500000000, 0.0000000000000000, 0.0026728400000000 ] - [ -0.0023820600000000, 0.0000000000000000, 0.0010144700000000 ] - [ -0.0017361100000000, 0.0000000000000000, 0.0027271500000000 ] - [ 0.0014543100000000, 0.0002874300000000, 0.0053409500000000 ] - [ 0.0016752300000000, -0.0000023700000000, 0.0029319400000000 ] - [ 0.0014543100000000, -0.0002874300000000, 0.0053409500000000 ] - [ 0.0016752300000000, 0.0000023700000000, 0.0029319400000000 ] - [ -0.0018413900000000, 0.0000000000000000, -0.0023723900000000 ] - [ -0.0015717400000000, 0.0000000000000000, -0.0020151700000000 ] - [ -0.0017565300000000, 0.0000000000000000, -0.0025708800000000 ] - [ -0.0017693900000000, 0.0000000000000000, -0.0025728400000000 ] - [ 0.0018814500000000, -0.0000763500000000, -0.0034127300000000 ] - [ 0.0003783600000000, 0.0003924500000000, -0.0047036100000000 ] - [ 0.0018814500000000, 0.0000763500000000, -0.0034127300000000 ] - [ 0.0003783600000000, -0.0003924500000000, -0.0047036100000000 ] - [ 0.0009330300000000, 0.0000000000000000, 0.0043675500000000 ] - [ 0.0015739700000000, 0.0000000000000000, 0.0037107900000000 ] - [ 0.0013704800000000, 0.0000000000000000, 0.0038778600000000 ] - [ 0.0016925600000000, 0.0000000000000000, 0.0037057200000000 ] - [ -0.0024800400000000, -0.0006806000000000, 0.0031455200000000 ] - [ -0.0013767300000000, -0.0001331400000000, 0.0034665200000000 ] - [ -0.0024800400000000, 0.0006806000000000, 0.0031455200000000 ] - [ -0.0013767300000000, 0.0001331400000000, 0.0034665200000000 ] - [ -0.0045241100000000, 0.0000000000000000, -0.0246952400000000 ] - [ 0.0014704600000000, 0.0000000000000000, -0.0037711500000000 ] - [ 0.0026923900000000, 0.0000000000000000, -0.0038531200000000 ] - [ 0.0014660100000000, 0.0000000000000000, -0.0037348400000000 ] - [ -0.0015940300000000, -0.0000232700000000, -0.0036337800000000 ] - [ -0.0011344700000000, -0.0000915300000000, -0.0032185300000000 ] - [ -0.0015940300000000, 0.0000232700000000, -0.0036337800000000 ] - [ -0.0011344700000000, 0.0000915300000000, -0.0032185300000000 ] - [ 0.0234176300000000, -0.0555889400000000, -0.0460689300000000 ] - [ -0.0035051500000000, 0.0034704600000000, 0.0058043500000000 ] - [ -0.0027384100000000, 0.0022207400000000, 0.0049934700000000 ] - [ -0.0035123900000000, 0.0035067200000000, 0.0058219900000000 ] - [ 0.0038836900000000, -0.0059203200000000, 0.0084845100000000 ] - [ 0.0035591600000000, -0.0035762700000000, 0.0059145000000000 ] - [ 0.0033722600000000, -0.0030849200000000, 0.0057412500000000 ] - [ 0.0035160700000000, -0.0034964100000000, 0.0058577200000000 ] - [ -0.0032651500000000, -0.0033252500000000, -0.0055747000000000 ] - [ -0.0036177800000000, -0.0034473700000000, -0.0058076200000000 ] - [ -0.0032417800000000, -0.0033464000000000, -0.0058357200000000 ] - [ -0.0037306700000000, -0.0035407500000000, -0.0058307300000000 ] - [ 0.0031743600000000, 0.0037875100000000, -0.0060361200000000 ] - [ 0.0054650300000000, 0.0053780900000000, -0.0066305200000000 ] - [ 0.0034228600000000, 0.0032680100000000, -0.0057519000000000 ] - [ 0.0034696500000000, 0.0032567800000000, -0.0057707300000000 ] - [ 0.0031743600000000, -0.0037875100000000, -0.0060361200000000 ] - [ 0.0054650300000000, -0.0053780900000000, -0.0066305200000000 ] - [ 0.0034228600000000, -0.0032680100000000, -0.0057519000000000 ] - [ 0.0034696500000000, -0.0032567800000000, -0.0057707300000000 ] - [ -0.0032417800000000, 0.0033464000000000, -0.0058357200000000 ] - [ -0.0037306700000000, 0.0035407500000000, -0.0058307300000000 ] - [ -0.0032651500000000, 0.0033252500000000, -0.0055747000000000 ] - [ -0.0036177800000000, 0.0034473700000000, -0.0058076200000000 ] - [ 0.0038836900000000, 0.0059203200000000, 0.0084845100000000 ] - [ 0.0035591600000000, 0.0035762700000000, 0.0059145000000000 ] - [ 0.0033722600000000, 0.0030849200000000, 0.0057412500000000 ] - [ 0.0035160700000000, 0.0034964100000000, 0.0058577200000000 ] - [ -0.0027384100000000, -0.0022207400000000, 0.0049934700000000 ] - [ -0.0035123900000000, -0.0035067200000000, 0.0058219900000000 ] - [ 0.0234176300000000, 0.0555889400000000, -0.0460689300000000 ] - [ -0.0035051500000000, -0.0034704600000000, 0.0058043500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031176600000000, 0.0000000000000000, -0.0041015200000000 ] - [ -0.0034876200000000, 0.0000000000000000, -0.0037375100000000 ] - [ -0.0032116500000000, 0.0000000000000000, -0.0038101000000000 ] - [ -0.0033998800000000, 0.0000000000000000, -0.0037329100000000 ] - [ 0.0041582900000000, 0.0003448900000000, -0.0033577800000000 ] - [ 0.0029958600000000, -0.0000095500000000, -0.0037610500000000 ] - [ 0.0041582900000000, -0.0003448900000000, -0.0033577800000000 ] - [ 0.0029958600000000, 0.0000095500000000, -0.0037610500000000 ] - [ -0.0037792100000000, 0.0000000000000000, 0.0036899700000000 ] - [ -0.0037979500000000, 0.0000000000000000, 0.0046425900000000 ] - [ -0.0034371500000000, 0.0000000000000000, 0.0036811400000000 ] - [ -0.0031246800000000, 0.0000000000000000, 0.0038504200000000 ] - [ 0.0033719100000000, -0.0000812300000000, 0.0038040900000000 ] - [ 0.0032035800000000, 0.0000960800000000, 0.0036074500000000 ] - [ 0.0033719100000000, 0.0000812300000000, 0.0038040900000000 ] - [ 0.0032035800000000, -0.0000960800000000, 0.0036074500000000 ] - [ -0.0041772800000000, 0.0000000000000000, -0.0006764300000000 ] - [ -0.0062061100000000, 0.0000000000000000, -0.0011734700000000 ] - [ -0.0052999300000000, 0.0000000000000000, -0.0013383600000000 ] - [ -0.0060002300000000, 0.0000000000000000, -0.0011588200000000 ] - [ 0.0055898600000000, -0.0005603700000000, -0.0016918800000000 ] - [ 0.0053370100000000, 0.0000418100000000, -0.0010356000000000 ] - [ 0.0055898600000000, 0.0005603700000000, -0.0016918800000000 ] - [ 0.0053370100000000, -0.0000418100000000, -0.0010356000000000 ] - [ 0.0050577200000000, 0.0000000000000000, 0.0006383400000000 ] - [ -0.0064863400000000, 0.0000000000000000, 0.0011333900000000 ] - [ -0.0053160100000000, 0.0000000000000000, 0.0014606800000000 ] - [ -0.0060169500000000, 0.0000000000000000, 0.0011278600000000 ] - [ 0.0053093200000000, -0.0000783900000000, 0.0012033600000000 ] - [ 0.0063471100000000, -0.0000913800000000, 0.0008884400000000 ] - [ 0.0053093200000000, 0.0000783900000000, 0.0012033600000000 ] - [ 0.0063471100000000, 0.0000913800000000, 0.0008884400000000 ] - [ 0.0397743400000000, 0.0000000000000000, 0.0322238000000000 ] - [ 0.0031411900000000, 0.0000000000000000, -0.0126002500000000 ] - [ 0.0037408800000000, 0.0000000000000000, -0.0119434100000000 ] - [ 0.0033093400000000, 0.0000000000000000, -0.0125971000000000 ] - [ -0.0033410800000000, 0.0001386000000000, -0.0128828800000000 ] - [ -0.0039341700000000, 0.0000478000000000, -0.0126579400000000 ] - [ -0.0033410800000000, -0.0001386000000000, -0.0128828800000000 ] - [ -0.0039341700000000, -0.0000478000000000, -0.0126579400000000 ] - [ 0.0033308800000000, 0.0000000000000000, 0.0127599200000000 ] - [ 0.0038013500000000, 0.0000000000000000, 0.0124879000000000 ] - [ 0.0034144600000000, 0.0000000000000000, 0.0125634000000000 ] - [ 0.0038182200000000, 0.0000000000000000, 0.0125750900000000 ] - [ -0.0039449000000000, -0.0004939700000000, 0.0124515500000000 ] - [ -0.0041646500000000, 0.0015002600000000, 0.0139634800000000 ] - [ -0.0039449000000000, 0.0004939700000000, 0.0124515500000000 ] - [ -0.0041646500000000, -0.0015002600000000, 0.0139634800000000 ] - [ -0.0458851100000000, 0.0000000000000000, -0.0450276700000000 ] - [ -0.0014300900000000, 0.0000000000000000, 0.0029765700000000 ] - [ -0.0021887500000000, 0.0000000000000000, 0.0022145700000000 ] - [ -0.0015230800000000, 0.0000000000000000, 0.0029199300000000 ] - [ 0.0015409400000000, 0.0000180200000000, 0.0031926600000000 ] - [ 0.0018548900000000, -0.0000039400000000, 0.0027495000000000 ] - [ 0.0015409400000000, -0.0000180200000000, 0.0031926600000000 ] - [ 0.0018548900000000, 0.0000039400000000, 0.0027495000000000 ] - [ -0.0014552600000000, 0.0000000000000000, -0.0034127300000000 ] - [ -0.0014538700000000, 0.0000000000000000, -0.0024153300000000 ] - [ -0.0017213500000000, 0.0000000000000000, -0.0028574600000000 ] - [ -0.0017216900000000, 0.0000000000000000, -0.0027000100000000 ] - [ 0.0018991400000000, 0.0000786100000000, -0.0025380300000000 ] - [ 0.0015669200000000, -0.0000368500000000, -0.0036711200000000 ] - [ 0.0018991400000000, -0.0000786100000000, -0.0025380300000000 ] - [ 0.0015669200000000, 0.0000368500000000, -0.0036711200000000 ] - [ 0.0013443000000000, 0.0000000000000000, 0.0044543300000000 ] - [ 0.0019783100000000, 0.0000000000000000, 0.0036943600000000 ] - [ 0.0013319400000000, 0.0000000000000000, 0.0037257300000000 ] - [ 0.0017849400000000, 0.0000000000000000, 0.0036762100000000 ] - [ -0.0012026600000000, 0.0006150200000000, 0.0036059500000000 ] - [ -0.0008871400000000, -0.0001235800000000, 0.0035188700000000 ] - [ -0.0012026600000000, -0.0006150200000000, 0.0036059500000000 ] - [ -0.0008871400000000, 0.0001235800000000, 0.0035188700000000 ] - [ 0.0021778400000000, 0.0000000000000000, 0.0011400500000000 ] - [ 0.0022039300000000, 0.0000000000000000, -0.0037656300000000 ] - [ 0.0014371300000000, 0.0000000000000000, -0.0035633000000000 ] - [ 0.0018644600000000, 0.0000000000000000, -0.0037474000000000 ] - [ -0.0012122300000000, 0.0000306400000000, -0.0036713000000000 ] - [ -0.0020126900000000, -0.0002064200000000, -0.0035084600000000 ] - [ -0.0012122300000000, -0.0000306400000000, -0.0036713000000000 ] - [ -0.0020126900000000, 0.0002064200000000, -0.0035084600000000 ] - [ -0.0083945700000000, 0.0083138100000000, 0.0046961400000000 ] - [ -0.0033004800000000, 0.0033892000000000, 0.0057346300000000 ] - [ -0.0035622200000000, 0.0030893000000000, 0.0057552500000000 ] - [ -0.0033400500000000, 0.0034495100000000, 0.0057683000000000 ] - [ 0.0028570900000000, -0.0032588700000000, 0.0052842300000000 ] - [ 0.0037564300000000, -0.0036195400000000, 0.0059760400000000 ] - [ 0.0033653500000000, -0.0034112500000000, 0.0057716900000000 ] - [ 0.0036669700000000, -0.0035610200000000, 0.0059179500000000 ] - [ -0.0034563200000000, -0.0034157000000000, -0.0057491300000000 ] - [ -0.0035504700000000, -0.0035535500000000, -0.0058916200000000 ] - [ -0.0034196200000000, -0.0035346400000000, -0.0057038700000000 ] - [ -0.0034607000000000, -0.0033751400000000, -0.0058655100000000 ] - [ 0.0040624500000000, 0.0029363500000000, -0.0057112600000000 ] - [ 0.0055857700000000, 0.0052015400000000, -0.0061845500000000 ] - [ 0.0037107600000000, 0.0038213900000000, -0.0060294700000000 ] - [ 0.0033675800000000, 0.0030949700000000, -0.0056165300000000 ] - [ 0.0040624500000000, -0.0029363500000000, -0.0057112600000000 ] - [ 0.0055857700000000, -0.0052015400000000, -0.0061845500000000 ] - [ 0.0037107600000000, -0.0038213900000000, -0.0060294700000000 ] - [ 0.0033675800000000, -0.0030949700000000, -0.0056165300000000 ] - [ -0.0034196200000000, 0.0035346400000000, -0.0057038700000000 ] - [ -0.0034607000000000, 0.0033751400000000, -0.0058655100000000 ] - [ -0.0034563200000000, 0.0034157000000000, -0.0057491300000000 ] - [ -0.0035504700000000, 0.0035535500000000, -0.0058916200000000 ] - [ 0.0028570900000000, 0.0032588700000000, 0.0052842300000000 ] - [ 0.0037564300000000, 0.0036195400000000, 0.0059760400000000 ] - [ 0.0033653500000000, 0.0034112500000000, 0.0057716900000000 ] - [ 0.0036669700000000, 0.0035610200000000, 0.0059179500000000 ] - [ -0.0035622200000000, -0.0030893000000000, 0.0057552500000000 ] - [ -0.0033400500000000, -0.0034495100000000, 0.0057683000000000 ] - [ -0.0083945700000000, -0.0083138100000000, 0.0046961400000000 ] - [ -0.0033004800000000, -0.0033892000000000, 0.0057346300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0034863700000000, 0.0000000000000000, -0.0033819500000000 ] - [ -0.0031157300000000, 0.0000000000000000, -0.0037395900000000 ] - [ -0.0033908600000000, 0.0000000000000000, -0.0036677600000000 ] - [ -0.0032031200000000, 0.0000000000000000, -0.0037441800000000 ] - [ 0.0024468300000000, -0.0003433200000000, -0.0041109000000000 ] - [ 0.0036053100000000, 0.0000097300000000, -0.0037159200000000 ] - [ 0.0024468300000000, 0.0003433200000000, -0.0041109000000000 ] - [ 0.0036053100000000, -0.0000097300000000, -0.0037159200000000 ] - [ -0.0028283000000000, 0.0000000000000000, 0.0037871100000000 ] - [ -0.0027776800000000, 0.0000000000000000, 0.0028216000000000 ] - [ -0.0031666400000000, 0.0000000000000000, 0.0037958500000000 ] - [ -0.0034761300000000, 0.0000000000000000, 0.0036273600000000 ] - [ 0.0032307800000000, 0.0000818600000000, 0.0036723500000000 ] - [ 0.0033988800000000, -0.0000954100000000, 0.0038683800000000 ] - [ 0.0032307800000000, -0.0000818600000000, 0.0036723500000000 ] - [ 0.0033988800000000, 0.0000954100000000, 0.0038683800000000 ] - [ -0.0071376800000000, 0.0000000000000000, -0.0017650000000000 ] - [ -0.0051209300000000, 0.0000000000000000, -0.0013214500000000 ] - [ -0.0060231300000000, 0.0000000000000000, -0.0011563300000000 ] - [ -0.0053275200000000, 0.0000000000000000, -0.0013356400000000 ] - [ 0.0057288400000000, 0.0005512100000000, -0.0008056600000000 ] - [ 0.0059874800000000, -0.0000415300000000, -0.0014573900000000 ] - [ 0.0057288400000000, -0.0005512100000000, -0.0008056600000000 ] - [ 0.0059874800000000, 0.0000415300000000, -0.0014573900000000 ] - [ -0.0168587900000000, 0.0000000000000000, 0.0020261000000000 ] - [ -0.0048446000000000, 0.0000000000000000, 0.0013600200000000 ] - [ -0.0060100800000000, 0.0000000000000000, 0.0010355400000000 ] - [ -0.0053102000000000, 0.0000000000000000, 0.0013657500000000 ] - [ 0.0060140700000000, 0.0000783700000000, 0.0012907600000000 ] - [ 0.0049874800000000, 0.0000873600000000, 0.0016010600000000 ] - [ 0.0060140700000000, -0.0000783700000000, 0.0012907600000000 ] - [ 0.0049874800000000, -0.0000873600000000, 0.0016010600000000 ] - [ -0.0323523700000000, 0.0000000000000000, -0.0577303100000000 ] - [ 0.0040812300000000, 0.0000000000000000, -0.0126294400000000 ] - [ 0.0034827200000000, 0.0000000000000000, -0.0132810000000000 ] - [ 0.0039145200000000, 0.0000000000000000, -0.0126331200000000 ] - [ -0.0038824200000000, -0.0001351600000000, -0.0123527600000000 ] - [ -0.0032928000000000, -0.0000471900000000, -0.0125733200000000 ] - [ -0.0038824200000000, 0.0001351600000000, -0.0123527600000000 ] - [ -0.0032928000000000, 0.0000471900000000, -0.0125733200000000 ] - [ 0.0038931300000000, 0.0000000000000000, 0.0124656900000000 ] - [ 0.0034281200000000, 0.0000000000000000, 0.0127414600000000 ] - [ 0.0038095300000000, 0.0000000000000000, 0.0126664300000000 ] - [ 0.0034089200000000, 0.0000000000000000, 0.0126548300000000 ] - [ -0.0032871000000000, 0.0004972300000000, 0.0127819700000000 ] - [ -0.0030615300000000, -0.0014887800000000, 0.0112814100000000 ] - [ -0.0032871000000000, -0.0004972300000000, 0.0127819700000000 ] - [ -0.0030615300000000, 0.0014887800000000, 0.0112814100000000 ] - [ 0.0426450000000000, 0.0000000000000000, 0.0507316700000000 ] - [ -0.0020038400000000, 0.0000000000000000, 0.0026673800000000 ] - [ -0.0012481200000000, 0.0000000000000000, 0.0034240300000000 ] - [ -0.0019114200000000, 0.0000000000000000, 0.0027236800000000 ] - [ 0.0018930500000000, -0.0000165700000000, 0.0024590000000000 ] - [ 0.0015809300000000, 0.0000038600000000, 0.0028937000000000 ] - [ 0.0018930500000000, 0.0000165700000000, 0.0024590000000000 ] - [ 0.0015809300000000, -0.0000038600000000, 0.0028937000000000 ] - [ -0.0019818100000000, 0.0000000000000000, -0.0022246500000000 ] - [ -0.0019803700000000, 0.0000000000000000, -0.0032245400000000 ] - [ -0.0017136700000000, 0.0000000000000000, -0.0027856400000000 ] - [ -0.0017140000000000, 0.0000000000000000, -0.0029418100000000 ] - [ 0.0015381500000000, -0.0000774300000000, -0.0031066900000000 ] - [ 0.0018640500000000, 0.0000378500000000, -0.0019814600000000 ] - [ 0.0015381500000000, 0.0000774300000000, -0.0031066900000000 ] - [ 0.0018640500000000, -0.0000378500000000, -0.0019814600000000 ] - [ 0.0017824200000000, 0.0000000000000000, 0.0028979500000000 ] - [ 0.0011556400000000, 0.0000000000000000, 0.0036511600000000 ] - [ 0.0017979300000000, 0.0000000000000000, 0.0036202100000000 ] - [ 0.0013484100000000, 0.0000000000000000, 0.0036692500000000 ] - [ -0.0019233700000000, -0.0006140100000000, 0.0037394600000000 ] - [ -0.0022396200000000, 0.0001224900000000, 0.0038262800000000 ] - [ -0.0019233700000000, 0.0006140100000000, 0.0037394600000000 ] - [ -0.0022396200000000, -0.0001224900000000, 0.0038262800000000 ] - [ 0.0009983700000000, 0.0000000000000000, -0.0085790000000000 ] - [ 0.0009317400000000, 0.0000000000000000, -0.0035820100000000 ] - [ 0.0016960500000000, 0.0000000000000000, -0.0037844700000000 ] - [ 0.0012691200000000, 0.0000000000000000, -0.0036002600000000 ] - [ -0.0019177900000000, -0.0000306300000000, -0.0036737500000000 ] - [ -0.0011219200000000, 0.0002058200000000, -0.0038356100000000 ] - [ -0.0019177900000000, 0.0000306300000000, -0.0036737500000000 ] - [ -0.0011219200000000, -0.0002058200000000, -0.0038356100000000 ] - [ 0.0013476500000000, -0.0012823700000000, 0.0070242400000000 ] - [ -0.0037271600000000, 0.0036279200000000, 0.0059475600000000 ] - [ -0.0034670700000000, 0.0039248500000000, 0.0059264500000000 ] - [ -0.0036882200000000, 0.0035681700000000, 0.0059141900000000 ] - [ 0.0041729000000000, -0.0037665500000000, 0.0064039000000000 ] - [ 0.0032737700000000, -0.0033993100000000, 0.0057076900000000 ] - [ 0.0036629100000000, -0.0036058100000000, 0.0059104300000000 ] - [ 0.0033629000000000, -0.0034570200000000, 0.0057652800000000 ] - [ -0.0035716900000000, -0.0036013100000000, -0.0059328700000000 ] - [ -0.0034797100000000, -0.0034645200000000, -0.0057916900000000 ] - [ -0.0036069300000000, -0.0034817100000000, -0.0059764700000000 ] - [ -0.0035690500000000, -0.0036427200000000, -0.0058183700000000 ] - [ 0.0029649800000000, 0.0040876000000000, -0.0059758100000000 ] - [ 0.0014665900000000, 0.0018347800000000, -0.0054990400000000 ] - [ 0.0033196900000000, 0.0031971000000000, -0.0056542400000000 ] - [ 0.0036593800000000, 0.0039197900000000, -0.0060646200000000 ] - [ 0.0029649800000000, -0.0040876000000000, -0.0059758100000000 ] - [ 0.0014665900000000, -0.0018347800000000, -0.0054990400000000 ] - [ 0.0033196900000000, -0.0031971000000000, -0.0056542400000000 ] - [ 0.0036593800000000, -0.0039197900000000, -0.0060646200000000 ] - [ -0.0036069300000000, 0.0034817100000000, -0.0059764700000000 ] - [ -0.0035690500000000, 0.0036427200000000, -0.0058183700000000 ] - [ -0.0035716900000000, 0.0036013100000000, -0.0059328700000000 ] - [ -0.0034797100000000, 0.0034645200000000, -0.0057916900000000 ] - [ 0.0041729000000000, 0.0037665500000000, 0.0064039000000000 ] - [ 0.0032737700000000, 0.0033993100000000, 0.0057076900000000 ] - [ 0.0036629100000000, 0.0036058100000000, 0.0059104300000000 ] - [ 0.0033629000000000, 0.0034570200000000, 0.0057652800000000 ] - [ -0.0034670700000000, -0.0039248500000000, 0.0059264500000000 ] - [ -0.0036882200000000, -0.0035681700000000, 0.0059141900000000 ] - [ 0.0013476500000000, 0.0012823700000000, 0.0070242400000000 ] - [ -0.0037271600000000, -0.0036279200000000, 0.0059475600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033012300000000, 0.0003614100000000, -0.0037409000000000 ] - [ -0.0033012700000000, 0.0000238200000000, -0.0037385100000000 ] - [ -0.0033009300000000, -0.0001674200000000, -0.0037387700000000 ] - [ -0.0033012100000000, -0.0000226200000000, -0.0037384700000000 ] - [ 0.0031555300000000, 0.0015875100000000, -0.0032668300000000 ] - [ 0.0032730600000000, -0.0000020100000000, -0.0037461100000000 ] - [ 0.0034743300000000, 0.0017311700000000, -0.0042142100000000 ] - [ 0.0033284700000000, -0.0000019000000000, -0.0037306500000000 ] - [ -0.0033030500000000, 0.0000848900000000, 0.0037384800000000 ] - [ -0.0032990600000000, 0.0004030200000000, 0.0037405300000000 ] - [ -0.0033012400000000, -0.0000884100000000, 0.0037385600000000 ] - [ -0.0033010600000000, -0.0001419600000000, 0.0037389800000000 ] - [ 0.0031895300000000, -0.0000193300000000, 0.0037921800000000 ] - [ 0.0033619700000000, -0.0000104000000000, 0.0037919800000000 ] - [ 0.0034132700000000, -0.0000191800000000, 0.0036843900000000 ] - [ 0.0032396500000000, -0.0000104600000000, 0.0036844900000000 ] - [ -0.0056745400000000, 0.0007659900000000, -0.0012697000000000 ] - [ -0.0056634200000000, 0.0001199300000000, -0.0012488700000000 ] - [ -0.0056632300000000, -0.0004176400000000, -0.0012492500000000 ] - [ -0.0056632400000000, -0.0001171300000000, -0.0012486900000000 ] - [ 0.0053597700000000, -0.0001527200000000, -0.0014658800000000 ] - [ 0.0057397000000000, 0.0000047800000000, -0.0013309200000000 ] - [ 0.0059612800000000, -0.0001446700000000, -0.0010319200000000 ] - [ 0.0055861400000000, 0.0000048700000000, -0.0011657900000000 ] - [ -0.0056382200000000, 0.0019527000000000, 0.0012498500000000 ] - [ -0.0056640200000000, 0.0003234000000000, 0.0012485300000000 ] - [ -0.0056624000000000, -0.0005172700000000, 0.0012488600000000 ] - [ -0.0056638100000000, -0.0002058300000000, 0.0012484900000000 ] - [ 0.0056305500000000, 0.0000017000000000, 0.0012020300000000 ] - [ 0.0059150500000000, -0.0001199600000000, 0.0013556700000000 ] - [ 0.0056943700000000, 0.0000022700000000, 0.0012951400000000 ] - [ 0.0054151700000000, -0.0001162500000000, 0.0011354400000000 ] - [ 0.0037164500000000, 0.0179505400000000, -0.0123175700000000 ] - [ 0.0036123500000000, 0.0000817700000000, -0.0126151100000000 ] - [ 0.0036127100000000, -0.0004439800000000, -0.0126103400000000 ] - [ 0.0036125100000000, -0.0000809300000000, -0.0126151300000000 ] - [ -0.0031509200000000, -0.0007758000000000, -0.0123363800000000 ] - [ -0.0036397900000000, -0.0000048500000000, -0.0126179400000000 ] - [ -0.0040767500000000, -0.0007811400000000, -0.0129006800000000 ] - [ -0.0035864000000000, -0.0000048300000000, -0.0126131300000000 ] - [ 0.0036126300000000, 0.0000928300000000, 0.0126143400000000 ] - [ 0.0036138600000000, 0.0000735700000000, 0.0126146400000000 ] - [ 0.0036125500000000, -0.0001338400000000, 0.0126148900000000 ] - [ 0.0036127300000000, -0.0001314300000000, 0.0126149100000000 ] - [ -0.0046399800000000, 0.0001879500000000, 0.0126893600000000 ] - [ -0.0033053700000000, -0.0004211500000000, 0.0122264800000000 ] - [ -0.0025826000000000, 0.0001907600000000, 0.0125423500000000 ] - [ -0.0039213400000000, -0.0004250100000000, 0.0130112500000000 ] - [ -0.0018571800000000, -0.0194137600000000, 0.0025674500000000 ] - [ -0.0017177200000000, -0.0000408000000000, 0.0028219500000000 ] - [ -0.0017205500000000, 0.0007066900000000, 0.0028186100000000 ] - [ -0.0017178900000000, 0.0000415700000000, 0.0028219500000000 ] - [ 0.0017346700000000, 0.0001617200000000, 0.0026910000000000 ] - [ 0.0017141900000000, 0.0000001800000000, 0.0028187600000000 ] - [ 0.0016999900000000, 0.0001611400000000, 0.0029611100000000 ] - [ 0.0017220400000000, 0.0000001100000000, 0.0028252500000000 ] - [ -0.0017179000000000, -0.0000478500000000, -0.0028216500000000 ] - [ -0.0017175900000000, -0.0000478500000000, -0.0028208000000000 ] - [ -0.0017183000000000, 0.0000593400000000, -0.0028213700000000 ] - [ -0.0017180500000000, 0.0000593500000000, -0.0028213400000000 ] - [ 0.0017964000000000, 0.0000088100000000, -0.0025868600000000 ] - [ 0.0016781400000000, -0.0000396800000000, -0.0025851900000000 ] - [ 0.0016403800000000, 0.0000078800000000, -0.0030591700000000 ] - [ 0.0017529300000000, -0.0000412800000000, -0.0030630500000000 ] - [ 0.0015625400000000, -0.0001281200000000, 0.0036732700000000 ] - [ 0.0015644400000000, -0.0000155600000000, 0.0036720400000000 ] - [ 0.0015637200000000, 0.0000995300000000, 0.0036722200000000 ] - [ 0.0015640500000000, 0.0000171100000000, 0.0036719500000000 ] - [ -0.0002680500000000, 0.0004727900000000, 0.0036852500000000 ] - [ -0.0018107600000000, 0.0000304300000000, 0.0037370700000000 ] - [ -0.0028656100000000, 0.0004734700000000, 0.0036584000000000 ] - [ -0.0013151800000000, 0.0000305900000000, 0.0036077100000000 ] - [ 0.0015883200000000, -0.0010584400000000, -0.0036812000000000 ] - [ 0.0015639900000000, -0.0000576900000000, -0.0036729300000000 ] - [ 0.0015639300000000, 0.0001672600000000, -0.0036728200000000 ] - [ 0.0015641200000000, 0.0000579600000000, -0.0036729100000000 ] - [ -0.0015250300000000, 0.0000005200000000, -0.0036863100000000 ] - [ -0.0018475100000000, -0.0000232100000000, -0.0038024600000000 ] - [ -0.0016019800000000, 0.0000003900000000, -0.0036571800000000 ] - [ -0.0012795300000000, -0.0000236400000000, -0.0035399200000000 ] - [ -0.0001695200000000, 0.0007986000000000, 0.0103971800000000 ] - [ -0.0034975400000000, 0.0034501600000000, 0.0058279100000000 ] - [ -0.0035003200000000, 0.0036851100000000, 0.0058539200000000 ] - [ -0.0035323300000000, 0.0035644100000000, 0.0058561500000000 ] - [ 0.0039120200000000, -0.0026769000000000, 0.0040105000000000 ] - [ 0.0035042000000000, -0.0035374000000000, 0.0058393800000000 ] - [ 0.0033886100000000, -0.0031535400000000, 0.0057706900000000 ] - [ 0.0035224800000000, -0.0034774900000000, 0.0058413000000000 ] - [ -0.0034590700000000, -0.0033994800000000, -0.0057810100000000 ] - [ -0.0035192000000000, -0.0034056200000000, -0.0057986700000000 ] - [ -0.0035556000000000, -0.0036068500000000, -0.0058712300000000 ] - [ -0.0035125900000000, -0.0035825100000000, -0.0058731000000000 ] - [ 0.0034704400000000, 0.0030015400000000, -0.0055186900000000 ] - [ 0.0044098100000000, 0.0038006400000000, -0.0059017100000000 ] - [ 0.0036694500000000, 0.0037990300000000, -0.0059884100000000 ] - [ 0.0033828200000000, 0.0037147600000000, -0.0059226200000000 ] - [ 0.0035589900000000, -0.0040116900000000, -0.0061646300000000 ] - [ 0.0026260400000000, -0.0032202300000000, -0.0057846700000000 ] - [ 0.0033597000000000, -0.0032170100000000, -0.0056959500000000 ] - [ 0.0036481100000000, -0.0033008900000000, -0.0057616200000000 ] - [ -0.0034726000000000, 0.0034086300000000, -0.0058112700000000 ] - [ -0.0035172200000000, 0.0034333700000000, -0.0058109000000000 ] - [ -0.0035699100000000, 0.0036156800000000, -0.0059026400000000 ] - [ -0.0035104300000000, 0.0036098400000000, -0.0058853500000000 ] - [ 0.0031126600000000, 0.0043461200000000, 0.0076900900000000 ] - [ 0.0035256900000000, 0.0034787100000000, 0.0058452000000000 ] - [ 0.0036397900000000, 0.0038615200000000, 0.0059139700000000 ] - [ 0.0035073600000000, 0.0035387100000000, 0.0058432800000000 ] - [ -0.0035279900000000, -0.0033252200000000, 0.0058282300000000 ] - [ -0.0034967400000000, -0.0034511900000000, 0.0058279800000000 ] - [ -0.0068793800000000, -0.0062607200000000, 0.0012615500000000 ] - [ -0.0035312800000000, -0.0035657800000000, 0.0058562900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0034527300000000, 0.0000000000000000, -0.0055858900000000 ] - [ -0.0034226700000000, 0.0000000000000000, -0.0037993700000000 ] - [ -0.0032135300000000, 0.0000000000000000, -0.0040491900000000 ] - [ -0.0033596600000000, 0.0000000000000000, -0.0037614900000000 ] - [ 0.0035009900000000, 0.0011834000000000, -0.0018841700000000 ] - [ 0.0031625200000000, 0.0000099200000000, -0.0036932900000000 ] - [ 0.0035009900000000, -0.0011834000000000, -0.0018841700000000 ] - [ 0.0031625200000000, -0.0000099200000000, -0.0036932900000000 ] - [ -0.0044122600000000, 0.0000000000000000, 0.0037265500000000 ] - [ -0.0025354900000000, 0.0000000000000000, 0.0050915900000000 ] - [ -0.0034435900000000, 0.0000000000000000, 0.0037488200000000 ] - [ -0.0030610300000000, 0.0000000000000000, 0.0038731600000000 ] - [ 0.0036173900000000, 0.0000943400000000, 0.0036176600000000 ] - [ 0.0031155200000000, 0.0000907600000000, 0.0036147400000000 ] - [ 0.0036173900000000, -0.0000943400000000, 0.0036176600000000 ] - [ 0.0031155200000000, -0.0000907600000000, 0.0036147400000000 ] - [ -0.0050719000000000, 0.0000000000000000, -0.0000397700000000 ] - [ -0.0057977300000000, 0.0000000000000000, -0.0012874400000000 ] - [ -0.0056747900000000, 0.0000000000000000, -0.0010313300000000 ] - [ -0.0058192400000000, 0.0000000000000000, -0.0012329900000000 ] - [ 0.0040161800000000, -0.0021657700000000, -0.0018058200000000 ] - [ 0.0055588200000000, -0.0000104900000000, -0.0011624400000000 ] - [ 0.0040161800000000, 0.0021657700000000, -0.0018058200000000 ] - [ 0.0055588200000000, 0.0000104900000000, -0.0011624400000000 ] - [ -0.0049366800000000, 0.0000000000000000, 0.0064718200000000 ] - [ -0.0063170000000000, 0.0000000000000000, 0.0012948900000000 ] - [ -0.0054417600000000, 0.0000000000000000, 0.0017235600000000 ] - [ -0.0059248100000000, 0.0000000000000000, 0.0011988000000000 ] - [ 0.0053574200000000, -0.0001033500000000, 0.0011732000000000 ] - [ 0.0071485400000000, -0.0011137000000000, -0.0007074500000000 ] - [ 0.0053574200000000, 0.0001033500000000, 0.0011732000000000 ] - [ 0.0071485400000000, 0.0011137000000000, -0.0007074500000000 ] - [ 0.0470165700000000, 0.0000000000000000, 0.1296585300000000 ] - [ 0.0033536900000000, 0.0000000000000000, -0.0124657800000000 ] - [ 0.0031801100000000, 0.0000000000000000, -0.0108015200000000 ] - [ 0.0034430500000000, 0.0000000000000000, -0.0125203100000000 ] - [ -0.0048419700000000, 0.0030770300000000, -0.0151294500000000 ] - [ -0.0037918800000000, 0.0000602100000000, -0.0127255000000000 ] - [ -0.0048419700000000, -0.0030770300000000, -0.0151294500000000 ] - [ -0.0037918800000000, -0.0000602100000000, -0.0127255000000000 ] - [ 0.0033705600000000, 0.0000000000000000, 0.0118077000000000 ] - [ 0.0041443700000000, 0.0000000000000000, 0.0121599000000000 ] - [ 0.0034956400000000, 0.0000000000000000, 0.0123660300000000 ] - [ 0.0035724700000000, 0.0000000000000000, 0.0123639000000000 ] - [ -0.0038586700000000, -0.0001684400000000, 0.0132070600000000 ] - [ -0.0038874500000000, 0.0015491300000000, 0.0144993100000000 ] - [ -0.0038586700000000, 0.0001684400000000, 0.0132070600000000 ] - [ -0.0038874500000000, -0.0015491300000000, 0.0144993100000000 ] - [ -0.0484592600000000, 0.0000000000000000, -0.1643022400000000 ] - [ -0.0015628700000000, 0.0000000000000000, 0.0027071800000000 ] - [ -0.0023205700000000, 0.0000000000000000, 0.0013772400000000 ] - [ -0.0016194400000000, 0.0000000000000000, 0.0027909500000000 ] - [ 0.0013503100000000, 0.0001343700000000, 0.0057556100000000 ] - [ 0.0017901500000000, 0.0000032400000000, 0.0028770800000000 ] - [ 0.0013503100000000, -0.0001343700000000, 0.0057556100000000 ] - [ 0.0017901500000000, -0.0000032400000000, 0.0028770800000000 ] - [ -0.0021212200000000, 0.0000000000000000, -0.0019123000000000 ] - [ -0.0011186800000000, 0.0000000000000000, -0.0019078100000000 ] - [ -0.0018389200000000, 0.0000000000000000, -0.0026068100000000 ] - [ -0.0016811400000000, 0.0000000000000000, -0.0026071400000000 ] - [ 0.0020022500000000, 0.0002359500000000, -0.0032421100000000 ] - [ 0.0008720800000000, 0.0002395100000000, -0.0041616600000000 ] - [ 0.0020022500000000, -0.0002359500000000, -0.0032421100000000 ] - [ 0.0008720800000000, -0.0002395100000000, -0.0041616600000000 ] - [ 0.0010709700000000, 0.0000000000000000, 0.0054117900000000 ] - [ 0.0018419400000000, 0.0000000000000000, 0.0037342300000000 ] - [ 0.0014914800000000, 0.0000000000000000, 0.0039058100000000 ] - [ 0.0017335900000000, 0.0000000000000000, 0.0037007800000000 ] - [ -0.0016976400000000, 0.0001205500000000, 0.0029617400000000 ] - [ -0.0011234200000000, -0.0001104000000000, 0.0034919400000000 ] - [ -0.0016976400000000, -0.0001205500000000, 0.0029617400000000 ] - [ -0.0011234200000000, 0.0001104000000000, 0.0034919400000000 ] - [ 0.0156248000000000, 0.0000000000000000, -0.0081481700000000 ] - [ 0.0016769000000000, 0.0000000000000000, -0.0037898200000000 ] - [ 0.0019639500000000, 0.0000000000000000, -0.0037508100000000 ] - [ 0.0017049400000000, 0.0000000000000000, -0.0037492100000000 ] - [ -0.0013930700000000, 0.0000120000000000, -0.0036250700000000 ] - [ -0.0008908100000000, -0.0001675900000000, -0.0032326100000000 ] - [ -0.0013930700000000, -0.0000120000000000, -0.0036250700000000 ] - [ -0.0008908100000000, 0.0001675900000000, -0.0032326100000000 ] - [ -0.0085008300000000, 0.0155886900000000, 0.0124665000000000 ] - [ -0.0033197200000000, 0.0034779400000000, 0.0057872800000000 ] - [ -0.0032819100000000, 0.0024213900000000, 0.0055705000000000 ] - [ -0.0033923300000000, 0.0034488600000000, 0.0057825500000000 ] - [ 0.0029042400000000, -0.0077247600000000, 0.0105584500000000 ] - [ 0.0036886600000000, -0.0036152000000000, 0.0059456400000000 ] - [ 0.0030938700000000, -0.0028383200000000, 0.0055717700000000 ] - [ 0.0036165400000000, -0.0035366000000000, 0.0058906600000000 ] - [ -0.0033596700000000, -0.0033186700000000, -0.0056017500000000 ] - [ -0.0035982500000000, -0.0033968600000000, -0.0057838400000000 ] - [ -0.0030805600000000, -0.0032289800000000, -0.0052938600000000 ] - [ -0.0035370900000000, -0.0033419500000000, -0.0056902200000000 ] - [ 0.0032941700000000, 0.0039914100000000, -0.0063738300000000 ] - [ 0.0053335000000000, 0.0052035300000000, -0.0068354800000000 ] - [ 0.0036022000000000, 0.0035748900000000, -0.0059283200000000 ] - [ 0.0034908700000000, 0.0032470900000000, -0.0057767500000000 ] - [ 0.0032941700000000, -0.0039914100000000, -0.0063738300000000 ] - [ 0.0053335000000000, -0.0052035300000000, -0.0068354800000000 ] - [ 0.0036022000000000, -0.0035748900000000, -0.0059283200000000 ] - [ 0.0034908700000000, -0.0032470900000000, -0.0057767500000000 ] - [ -0.0030805600000000, 0.0032289800000000, -0.0052938600000000 ] - [ -0.0035370900000000, 0.0033419500000000, -0.0056902200000000 ] - [ -0.0033596700000000, 0.0033186700000000, -0.0056017500000000 ] - [ -0.0035982500000000, 0.0033968600000000, -0.0057838400000000 ] - [ 0.0029042400000000, 0.0077247600000000, 0.0105584500000000 ] - [ 0.0036886600000000, 0.0036152000000000, 0.0059456400000000 ] - [ 0.0030938700000000, 0.0028383200000000, 0.0055717700000000 ] - [ 0.0036165400000000, 0.0035366000000000, 0.0058906600000000 ] - [ -0.0032819100000000, -0.0024213900000000, 0.0055705000000000 ] - [ -0.0033923300000000, -0.0034488600000000, 0.0057825500000000 ] - [ -0.0085008300000000, -0.0155886900000000, 0.0124665000000000 ] - [ -0.0033197200000000, -0.0034779400000000, 0.0057872800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0031458100000000, 0.0000000000000000, -0.0018881800000000 ] - [ -0.0031817800000000, 0.0000000000000000, -0.0036782700000000 ] - [ -0.0033882900000000, 0.0000000000000000, -0.0034288700000000 ] - [ -0.0032438500000000, 0.0000000000000000, -0.0037158000000000 ] - [ 0.0031056500000000, -0.0012042300000000, -0.0055862600000000 ] - [ 0.0034389100000000, -0.0000100100000000, -0.0037840000000000 ] - [ 0.0031056500000000, 0.0012042300000000, -0.0055862600000000 ] - [ 0.0034389100000000, 0.0000100100000000, -0.0037840000000000 ] - [ -0.0021888400000000, 0.0000000000000000, 0.0037512000000000 ] - [ -0.0040359400000000, 0.0000000000000000, 0.0023588000000000 ] - [ -0.0031592600000000, 0.0000000000000000, 0.0037276700000000 ] - [ -0.0035416700000000, 0.0000000000000000, 0.0036030400000000 ] - [ 0.0029873000000000, -0.0000944400000000, 0.0038607300000000 ] - [ 0.0034851500000000, -0.0000900900000000, 0.0038637400000000 ] - [ 0.0029873000000000, 0.0000944400000000, 0.0038607300000000 ] - [ 0.0034851500000000, 0.0000900900000000, 0.0038637400000000 ] - [ -0.0060985700000000, 0.0000000000000000, -0.0022059700000000 ] - [ -0.0055305000000000, 0.0000000000000000, -0.0012049400000000 ] - [ -0.0056527500000000, 0.0000000000000000, -0.0014585600000000 ] - [ -0.0055080600000000, 0.0000000000000000, -0.0012593700000000 ] - [ 0.0073149800000000, 0.0021686500000000, -0.0006953600000000 ] - [ 0.0057657300000000, 0.0000106700000000, -0.0013338400000000 ] - [ 0.0073149800000000, -0.0021686500000000, -0.0006953600000000 ] - [ 0.0057657300000000, -0.0000106700000000, -0.0013338400000000 ] - [ -0.0064731600000000, 0.0000000000000000, -0.0039380200000000 ] - [ -0.0050081400000000, 0.0000000000000000, 0.0012021400000000 ] - [ -0.0058803300000000, 0.0000000000000000, 0.0007745900000000 ] - [ -0.0054010900000000, 0.0000000000000000, 0.0012963900000000 ] - [ 0.0059678700000000, 0.0001032600000000, 0.0013198200000000 ] - [ 0.0041722600000000, 0.0011183600000000, 0.0032025400000000 ] - [ 0.0059678700000000, -0.0001032600000000, 0.0013198200000000 ] - [ 0.0041722600000000, -0.0011183600000000, 0.0032025400000000 ] - [ -0.0421776500000000, 0.0000000000000000, -0.1612731300000000 ] - [ 0.0038723000000000, 0.0000000000000000, -0.0127658200000000 ] - [ 0.0040477500000000, 0.0000000000000000, -0.0144380600000000 ] - [ 0.0037817600000000, 0.0000000000000000, -0.0127109400000000 ] - [ -0.0023942300000000, -0.0030698600000000, -0.0101025700000000 ] - [ -0.0034347500000000, -0.0000599100000000, -0.0125052800000000 ] - [ -0.0023942300000000, 0.0030698600000000, -0.0101025700000000 ] - [ -0.0034347500000000, 0.0000599100000000, -0.0125052800000000 ] - [ 0.0038558000000000, 0.0000000000000000, 0.0134247100000000 ] - [ 0.0030749600000000, 0.0000000000000000, 0.0130669400000000 ] - [ 0.0037297500000000, 0.0000000000000000, 0.0128651600000000 ] - [ 0.0036503500000000, 0.0000000000000000, 0.0128672700000000 ] - [ -0.0033774300000000, 0.0001716300000000, 0.0120214300000000 ] - [ -0.0033340900000000, -0.0015534600000000, 0.0107249400000000 ] - [ -0.0033774300000000, -0.0001716300000000, 0.0120214300000000 ] - [ -0.0033340900000000, 0.0015534600000000, 0.0107249400000000 ] - [ 0.0473527400000000, 0.0000000000000000, 0.1759229600000000 ] - [ -0.0018716500000000, 0.0000000000000000, 0.0029376500000000 ] - [ -0.0011108400000000, 0.0000000000000000, 0.0042722100000000 ] - [ -0.0018152800000000, 0.0000000000000000, 0.0028534800000000 ] - [ 0.0020836200000000, -0.0001354800000000, -0.0001046400000000 ] - [ 0.0016454700000000, -0.0000033000000000, 0.0027663000000000 ] - [ 0.0020836200000000, 0.0001354800000000, -0.0001046400000000 ] - [ 0.0016454700000000, 0.0000033000000000, 0.0027663000000000 ] - [ -0.0013118300000000, 0.0000000000000000, -0.0037387900000000 ] - [ -0.0023063300000000, 0.0000000000000000, -0.0037344400000000 ] - [ -0.0015968600000000, 0.0000000000000000, -0.0030378400000000 ] - [ -0.0017527800000000, 0.0000000000000000, -0.0030381900000000 ] - [ 0.0014329500000000, -0.0002362500000000, -0.0023974100000000 ] - [ 0.0025612300000000, -0.0002383500000000, -0.0014781800000000 ] - [ 0.0014329500000000, 0.0002362500000000, -0.0023974100000000 ] - [ 0.0025612300000000, 0.0002383500000000, -0.0014781800000000 ] - [ 0.0020638600000000, 0.0000000000000000, 0.0019462200000000 ] - [ 0.0012897800000000, 0.0000000000000000, 0.0036111200000000 ] - [ 0.0016415100000000, 0.0000000000000000, 0.0034404900000000 ] - [ 0.0013968800000000, 0.0000000000000000, 0.0036446200000000 ] - [ -0.0014164900000000, -0.0001135000000000, 0.0043868100000000 ] - [ -0.0020081400000000, 0.0001107400000000, 0.0038558500000000 ] - [ -0.0014164900000000, 0.0001135000000000, 0.0043868100000000 ] - [ -0.0020081400000000, -0.0001107400000000, 0.0038558500000000 ] - [ -0.0126113500000000, 0.0000000000000000, 0.0009142200000000 ] - [ 0.0014526500000000, 0.0000000000000000, -0.0035569700000000 ] - [ 0.0011642200000000, 0.0000000000000000, -0.0035951900000000 ] - [ 0.0014271600000000, 0.0000000000000000, -0.0035977300000000 ] - [ -0.0017373500000000, -0.0000118200000000, -0.0037206000000000 ] - [ -0.0022320500000000, 0.0001656500000000, -0.0041135700000000 ] - [ -0.0017373500000000, 0.0000118200000000, -0.0037206000000000 ] - [ -0.0022320500000000, -0.0001656500000000, -0.0041135700000000 ] - [ 0.0015290000000000, -0.0086736200000000, -0.0008108400000000 ] - [ -0.0037093100000000, 0.0035399300000000, 0.0058959000000000 ] - [ -0.0037492300000000, 0.0045970500000000, 0.0061152100000000 ] - [ -0.0036364700000000, 0.0035686500000000, 0.0059004000000000 ] - [ 0.0041023000000000, 0.0006785400000000, 0.0011588000000000 ] - [ 0.0033410700000000, -0.0034025100000000, 0.0057368100000000 ] - [ 0.0039316800000000, -0.0041747500000000, 0.0061063600000000 ] - [ 0.0034126700000000, -0.0034808200000000, 0.0057916800000000 ] - [ -0.0036701300000000, -0.0036988800000000, -0.0060808400000000 ] - [ -0.0034295800000000, -0.0036207100000000, -0.0058978100000000 ] - [ -0.0039494200000000, -0.0037896400000000, -0.0063882000000000 ] - [ -0.0034898100000000, -0.0036725100000000, -0.0059891900000000 ] - [ 0.0037371700000000, 0.0030275200000000, -0.0053093700000000 ] - [ 0.0016847700000000, 0.0018086900000000, -0.0048540600000000 ] - [ 0.0034281200000000, 0.0034453200000000, -0.0057562400000000 ] - [ 0.0035361400000000, 0.0037714300000000, -0.0059069600000000 ] - [ 0.0037371700000000, -0.0030275200000000, -0.0053093700000000 ] - [ 0.0016847700000000, -0.0018086900000000, -0.0048540600000000 ] - [ 0.0034281200000000, -0.0034453200000000, -0.0057562400000000 ] - [ 0.0035361400000000, -0.0037714300000000, -0.0059069600000000 ] - [ -0.0039494200000000, 0.0037896400000000, -0.0063882000000000 ] - [ -0.0034898100000000, 0.0036725100000000, -0.0059891900000000 ] - [ -0.0036701300000000, 0.0036988800000000, -0.0060808400000000 ] - [ -0.0034295800000000, 0.0036207100000000, -0.0058978100000000 ] - [ 0.0041023000000000, -0.0006785400000000, 0.0011588000000000 ] - [ 0.0033410700000000, 0.0034025100000000, 0.0057368100000000 ] - [ 0.0039316800000000, 0.0041747500000000, 0.0061063600000000 ] - [ 0.0034126700000000, 0.0034808200000000, 0.0057916800000000 ] - [ -0.0037492300000000, -0.0045970500000000, 0.0061152100000000 ] - [ -0.0036364700000000, -0.0035686500000000, 0.0059004000000000 ] - [ 0.0015290000000000, 0.0086736200000000, -0.0008108400000000 ] - [ -0.0037093100000000, -0.0035399300000000, 0.0058959000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017884100000000, 0.0000000000000000, -0.0036455900000000 ] - [ -0.0051846000000000, 0.0000000000000000, -0.0036900700000000 ] - [ -0.0032815300000000, 0.0000000000000000, -0.0036181100000000 ] - [ -0.0034647500000000, 0.0000000000000000, -0.0037392600000000 ] - [ 0.0037826300000000, -0.0002541100000000, -0.0037770200000000 ] - [ 0.0029652900000000, 0.0000623300000000, -0.0037312500000000 ] - [ 0.0037826300000000, 0.0002541100000000, -0.0037770200000000 ] - [ 0.0029652900000000, -0.0000623300000000, -0.0037312500000000 ] - [ -0.0038191200000000, 0.0000000000000000, 0.0037590400000000 ] - [ -0.0018403100000000, 0.0000000000000000, 0.0036437300000000 ] - [ -0.0036064000000000, 0.0000000000000000, 0.0037174600000000 ] - [ -0.0028976400000000, 0.0000000000000000, 0.0037251600000000 ] - [ 0.0028290500000000, -0.0001158700000000, 0.0037089500000000 ] - [ 0.0035452400000000, 0.0009580700000000, 0.0042551100000000 ] - [ 0.0028290500000000, 0.0001158700000000, 0.0037089500000000 ] - [ 0.0035452400000000, -0.0009580700000000, 0.0042551100000000 ] - [ 0.0007891300000000, 0.0000000000000000, -0.0041895900000000 ] - [ -0.0066874100000000, 0.0000000000000000, -0.0013288200000000 ] - [ -0.0045167300000000, 0.0000000000000000, -0.0013703900000000 ] - [ -0.0063687600000000, 0.0000000000000000, -0.0012129900000000 ] - [ 0.0049056800000000, -0.0005806900000000, -0.0010094900000000 ] - [ 0.0044017700000000, 0.0012073000000000, -0.0024643800000000 ] - [ 0.0049056800000000, 0.0005806900000000, -0.0010094900000000 ] - [ 0.0044017700000000, -0.0012073000000000, -0.0024643800000000 ] - [ -0.0065807700000000, 0.0000000000000000, 0.0011268800000000 ] - [ -0.0064520800000000, 0.0000000000000000, 0.0028028000000000 ] - [ -0.0061013100000000, 0.0000000000000000, 0.0010428400000000 ] - [ -0.0056188100000000, 0.0000000000000000, 0.0013296200000000 ] - [ 0.0047294400000000, -0.0000590900000000, 0.0011480500000000 ] - [ 0.0113404000000000, -0.0021406400000000, 0.0024739600000000 ] - [ 0.0047294400000000, 0.0000590900000000, 0.0011480500000000 ] - [ 0.0113404000000000, 0.0021406400000000, 0.0024739600000000 ] - [ 0.0031359400000000, 0.0000000000000000, -0.0119836900000000 ] - [ 0.0026576600000000, 0.0000000000000000, -0.0126224700000000 ] - [ 0.0034223800000000, 0.0000000000000000, -0.0124196700000000 ] - [ 0.0034759500000000, 0.0000000000000000, -0.0127424500000000 ] - [ -0.0035185900000000, -0.0020112800000000, -0.0135339800000000 ] - [ -0.0043741700000000, 0.0004120300000000, -0.0124253400000000 ] - [ -0.0035185900000000, 0.0020112800000000, -0.0135339800000000 ] - [ -0.0043741700000000, -0.0004120300000000, -0.0124253400000000 ] - [ 0.0023412200000000, 0.0000000000000000, 0.0125208800000000 ] - [ 0.1720719300000000, 0.0000000000000000, 0.0061495600000000 ] - [ 0.0029635400000000, 0.0000000000000000, 0.0125154700000000 ] - [ 0.0053222100000000, 0.0000000000000000, 0.0137473500000000 ] - [ -0.0042197000000000, -0.0000518900000000, 0.0126430100000000 ] - [ -0.0039456200000000, 0.0004157000000000, 0.0121767100000000 ] - [ -0.0042197000000000, 0.0000518900000000, 0.0126430100000000 ] - [ -0.0039456200000000, -0.0004157000000000, 0.0121767100000000 ] - [ -0.0019328400000000, 0.0000000000000000, 0.0023309000000000 ] - [ -0.0013050700000000, 0.0000000000000000, 0.0030986400000000 ] - [ -0.0019497400000000, 0.0000000000000000, 0.0027474100000000 ] - [ -0.0014986000000000, 0.0000000000000000, 0.0029907100000000 ] - [ 0.0020768100000000, 0.0012950600000000, 0.0029612600000000 ] - [ 0.0023935300000000, -0.0002479200000000, 0.0023797900000000 ] - [ 0.0020768100000000, -0.0012950600000000, 0.0029612600000000 ] - [ 0.0023935300000000, 0.0002479200000000, 0.0023797900000000 ] - [ -0.0010817100000000, 0.0000000000000000, -0.0029356500000000 ] - [ -0.0011466100000000, 0.0000000000000000, -0.0170116800000000 ] - [ -0.0014185000000000, 0.0000000000000000, -0.0029619600000000 ] - [ -0.0018468000000000, 0.0000000000000000, -0.0032227200000000 ] - [ 0.0020701900000000, 0.0000383600000000, -0.0026502000000000 ] - [ 0.0012701500000000, -0.0002841000000000, -0.0021518200000000 ] - [ 0.0020701900000000, -0.0000383600000000, -0.0026502000000000 ] - [ 0.0012701500000000, 0.0002841000000000, -0.0021518200000000 ] - [ -0.1905961300000000, 0.0000000000000000, 0.0119130500000000 ] - [ 0.0027498800000000, 0.0000000000000000, 0.0037624300000000 ] - [ -0.0002160300000000, 0.0000000000000000, 0.0036110900000000 ] - [ 0.0023169300000000, 0.0000000000000000, 0.0037323000000000 ] - [ -0.0009086600000000, 0.0001435900000000, 0.0036430800000000 ] - [ -0.0015393900000000, -0.0000678700000000, 0.0037418300000000 ] - [ -0.0009086600000000, -0.0001435900000000, 0.0036430800000000 ] - [ -0.0015393900000000, 0.0000678700000000, 0.0037418300000000 ] - [ 0.0024529700000000, 0.0000000000000000, -0.0038038300000000 ] - [ 0.0024499900000000, 0.0000000000000000, -0.0033523900000000 ] - [ 0.0017410200000000, 0.0000000000000000, -0.0036653800000000 ] - [ 0.0017397300000000, 0.0000000000000000, -0.0036398100000000 ] - [ -0.0006308900000000, -0.0000033200000000, -0.0036083500000000 ] - [ -0.0029335700000000, 0.0012638900000000, -0.0031978100000000 ] - [ -0.0006308900000000, 0.0000033200000000, -0.0036083500000000 ] - [ -0.0029335700000000, -0.0012638900000000, -0.0031978100000000 ] - [ -0.0029763500000000, 0.0034291800000000, 0.0044882400000000 ] - [ -0.0030733500000000, 0.0032703300000000, 0.0057364100000000 ] - [ -0.0036827400000000, 0.0033537300000000, 0.0057785800000000 ] - [ -0.0031892100000000, 0.0035971900000000, 0.0058062200000000 ] - [ 0.0039701000000000, -0.0026287000000000, 0.0064754300000000 ] - [ 0.0041848000000000, -0.0039544000000000, 0.0059742300000000 ] - [ 0.0037083600000000, -0.0041473700000000, 0.0061830100000000 ] - [ 0.0036252800000000, -0.0033179600000000, 0.0057611300000000 ] - [ -0.0031439900000000, -0.0032941400000000, -0.0056925600000000 ] - [ -0.0041948900000000, -0.0045819800000000, -0.0063355600000000 ] - [ -0.0027703300000000, -0.0035005400000000, -0.0057302600000000 ] - [ -0.0011337300000000, 0.0089199100000000, 0.0009427900000000 ] - [ 0.0039021800000000, 0.0035884000000000, -0.0059709300000000 ] - [ 0.0026622600000000, 0.0037091700000000, -0.0060910300000000 ] - [ 0.0038363800000000, 0.0036898100000000, -0.0059890200000000 ] - [ 0.0030323400000000, 0.0030877400000000, -0.0054741800000000 ] - [ 0.0039021800000000, -0.0035884000000000, -0.0059709300000000 ] - [ 0.0026622600000000, -0.0037091700000000, -0.0060910300000000 ] - [ 0.0038363800000000, -0.0036898100000000, -0.0059890200000000 ] - [ 0.0030323400000000, -0.0030877400000000, -0.0054741800000000 ] - [ -0.0027703300000000, 0.0035005400000000, -0.0057302600000000 ] - [ -0.0011337300000000, -0.0089199100000000, 0.0009427900000000 ] - [ -0.0031439900000000, 0.0032941400000000, -0.0056925600000000 ] - [ -0.0041948900000000, 0.0045819800000000, -0.0063355600000000 ] - [ 0.0039701000000000, 0.0026287000000000, 0.0064754300000000 ] - [ 0.0041848000000000, 0.0039544000000000, 0.0059742300000000 ] - [ 0.0037083600000000, 0.0041473700000000, 0.0061830100000000 ] - [ 0.0036252800000000, 0.0033179600000000, 0.0057611300000000 ] - [ -0.0036827400000000, -0.0033537300000000, 0.0057785800000000 ] - [ -0.0031892100000000, -0.0035971900000000, 0.0058062200000000 ] - [ -0.0029763500000000, -0.0034291800000000, 0.0044882400000000 ] - [ -0.0030733500000000, -0.0032703300000000, 0.0057364100000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0087184100000000, 0.0000000000000000, -0.0038303000000000 ] - [ -0.0014308900000000, 0.0000000000000000, -0.0037870500000000 ] - [ -0.0033216800000000, 0.0000000000000000, -0.0038588200000000 ] - [ -0.0031372300000000, 0.0000000000000000, -0.0037379900000000 ] - [ 0.0028204600000000, 0.0002537500000000, -0.0037004200000000 ] - [ 0.0036372400000000, -0.0000621400000000, -0.0037459100000000 ] - [ 0.0028204600000000, -0.0002537500000000, -0.0037004200000000 ] - [ 0.0036372400000000, 0.0000621400000000, -0.0037459100000000 ] - [ -0.0027840600000000, 0.0000000000000000, 0.0037173200000000 ] - [ -0.0047529500000000, 0.0000000000000000, 0.0038499300000000 ] - [ -0.0029965600000000, 0.0000000000000000, 0.0037594200000000 ] - [ -0.0037036400000000, 0.0000000000000000, 0.0037520200000000 ] - [ 0.0037729900000000, 0.0001170000000000, 0.0037686900000000 ] - [ 0.0030603200000000, -0.0009562400000000, 0.0032226500000000 ] - [ 0.0037729900000000, -0.0001170000000000, 0.0037686900000000 ] - [ 0.0030603200000000, 0.0009562400000000, 0.0032226500000000 ] - [ -0.0121314200000000, 0.0000000000000000, 0.0016823700000000 ] - [ -0.0046385100000000, 0.0000000000000000, -0.0011644500000000 ] - [ -0.0068047400000000, 0.0000000000000000, -0.0011262400000000 ] - [ -0.0049577200000000, 0.0000000000000000, -0.0012811400000000 ] - [ 0.0064179600000000, 0.0005810700000000, -0.0014869700000000 ] - [ 0.0069191900000000, -0.0012027800000000, -0.0000348900000000 ] - [ 0.0064179600000000, -0.0005810700000000, -0.0014869700000000 ] - [ 0.0069191900000000, 0.0012027800000000, -0.0000348900000000 ] - [ -0.0047470000000000, 0.0000000000000000, 0.0013696900000000 ] - [ -0.0048765700000000, 0.0000000000000000, -0.0003025700000000 ] - [ -0.0052263100000000, 0.0000000000000000, 0.0014508500000000 ] - [ -0.0057050700000000, 0.0000000000000000, 0.0011648100000000 ] - [ 0.0065964000000000, 0.0000603900000000, 0.0013456200000000 ] - [ -0.0000139800000000, 0.0020929300000000, 0.0000369700000000 ] - [ 0.0065964000000000, -0.0000603900000000, 0.0013456200000000 ] - [ -0.0000139800000000, -0.0020929300000000, 0.0000369700000000 ] - [ 0.0040837900000000, 0.0000000000000000, -0.0132419700000000 ] - [ 0.0045681600000000, 0.0000000000000000, -0.0126088100000000 ] - [ 0.0038024400000000, 0.0000000000000000, -0.0128111500000000 ] - [ 0.0037505400000000, 0.0000000000000000, -0.0124889200000000 ] - [ -0.0037269900000000, 0.0020276100000000, -0.0116870100000000 ] - [ -0.0028514500000000, -0.0004109900000000, -0.0128052500000000 ] - [ -0.0037269900000000, -0.0020276100000000, -0.0116870100000000 ] - [ -0.0028514500000000, 0.0004109900000000, -0.0128052500000000 ] - [ 0.0048907800000000, 0.0000000000000000, 0.0127106600000000 ] - [ -0.1572769600000000, 0.0000000000000000, 0.0187191800000000 ] - [ 0.0042614600000000, 0.0000000000000000, 0.0127162700000000 ] - [ 0.0019118100000000, 0.0000000000000000, 0.0114869700000000 ] - [ -0.0030074800000000, 0.0000521100000000, 0.0125876100000000 ] - [ -0.0032810700000000, -0.0004151700000000, 0.0130523800000000 ] - [ -0.0030074800000000, -0.0000521100000000, 0.0125876100000000 ] - [ -0.0032810700000000, 0.0004151700000000, 0.0130523800000000 ] - [ -0.0014959800000000, 0.0000000000000000, 0.0033226200000000 ] - [ -0.0021291700000000, 0.0000000000000000, 0.0025453500000000 ] - [ -0.0014851700000000, 0.0000000000000000, 0.0028965100000000 ] - [ -0.0019363400000000, 0.0000000000000000, 0.0026529100000000 ] - [ 0.0013579000000000, -0.0013023700000000, 0.0026786100000000 ] - [ 0.0010425400000000, 0.0002474500000000, 0.0032631600000000 ] - [ 0.0013579000000000, 0.0013023700000000, 0.0026786100000000 ] - [ 0.0010425400000000, -0.0002474500000000, 0.0032631600000000 ] - [ -0.0023550200000000, 0.0000000000000000, -0.0027103400000000 ] - [ -0.0023264800000000, 0.0000000000000000, 0.0112261900000000 ] - [ -0.0020151600000000, 0.0000000000000000, -0.0026828400000000 ] - [ -0.0015892400000000, 0.0000000000000000, -0.0024215000000000 ] - [ 0.0013662900000000, -0.0000383800000000, -0.0029927200000000 ] - [ 0.0021626200000000, 0.0002838200000000, -0.0034915100000000 ] - [ 0.0013662900000000, 0.0000383800000000, -0.0029927200000000 ] - [ 0.0021626200000000, -0.0002838200000000, -0.0034915100000000 ] - [ 0.1865607800000000, 0.0000000000000000, -0.0042744700000000 ] - [ 0.0003817900000000, 0.0000000000000000, 0.0035825700000000 ] - [ 0.0033401300000000, 0.0000000000000000, 0.0037352100000000 ] - [ 0.0008155500000000, 0.0000000000000000, 0.0036130000000000 ] - [ -0.0022203100000000, -0.0001435800000000, 0.0037035800000000 ] - [ -0.0015914600000000, 0.0000679900000000, 0.0036051700000000 ] - [ -0.0022203100000000, 0.0001435800000000, 0.0037035800000000 ] - [ -0.0015914600000000, -0.0000679900000000, 0.0036051700000000 ] - [ 0.0006839200000000, 0.0000000000000000, -0.0035428000000000 ] - [ 0.0006807800000000, 0.0000000000000000, -0.0039948500000000 ] - [ 0.0013931200000000, 0.0000000000000000, -0.0036818300000000 ] - [ 0.0013918200000000, 0.0000000000000000, -0.0037072900000000 ] - [ -0.0024993200000000, 0.0000030700000000, -0.0037372400000000 ] - [ -0.0001749800000000, -0.0012458400000000, -0.0041372100000000 ] - [ -0.0024993200000000, -0.0000030700000000, -0.0037372400000000 ] - [ -0.0001749800000000, 0.0012458400000000, -0.0041372100000000 ] - [ -0.0040451600000000, 0.0035869600000000, 0.0071930700000000 ] - [ -0.0039547300000000, 0.0037474000000000, 0.0059468000000000 ] - [ -0.0033437600000000, 0.0036623400000000, 0.0059023700000000 ] - [ -0.0038393900000000, 0.0034212000000000, 0.0058768700000000 ] - [ 0.0030608100000000, -0.0043947100000000, 0.0052022100000000 ] - [ 0.0028449900000000, -0.0030639000000000, 0.0057085700000000 ] - [ 0.0033241200000000, -0.0028722600000000, 0.0055008000000000 ] - [ 0.0034037900000000, -0.0036990100000000, 0.0059210700000000 ] - [ -0.0038841000000000, -0.0037237000000000, -0.0059899000000000 ] - [ -0.0028370800000000, -0.0024376500000000, -0.0053496900000000 ] - [ -0.0042613900000000, -0.0035147700000000, -0.0059510800000000 ] - [ -0.0059214900000000, -0.0158103400000000, -0.0125499000000000 ] - [ 0.0031278700000000, 0.0034299700000000, -0.0057128400000000 ] - [ 0.0043628500000000, 0.0033079400000000, -0.0055918400000000 ] - [ 0.0031935600000000, 0.0033281600000000, -0.0056942000000000 ] - [ 0.0039949300000000, 0.0039285300000000, -0.0062068800000000 ] - [ 0.0031278700000000, -0.0034299700000000, -0.0057128400000000 ] - [ 0.0043628500000000, -0.0033079400000000, -0.0055918400000000 ] - [ 0.0031935600000000, -0.0033281600000000, -0.0056942000000000 ] - [ 0.0039949300000000, -0.0039285300000000, -0.0062068800000000 ] - [ -0.0042613900000000, 0.0035147700000000, -0.0059510800000000 ] - [ -0.0059214900000000, 0.0158103400000000, -0.0125499000000000 ] - [ -0.0038841000000000, 0.0037237000000000, -0.0059899000000000 ] - [ -0.0028370800000000, 0.0024376500000000, -0.0053496900000000 ] - [ 0.0030608100000000, 0.0043947100000000, 0.0052022100000000 ] - [ 0.0028449900000000, 0.0030639000000000, 0.0057085700000000 ] - [ 0.0033241200000000, 0.0028722600000000, 0.0055008000000000 ] - [ 0.0034037900000000, 0.0036990100000000, 0.0059210700000000 ] - [ -0.0033437600000000, -0.0036623400000000, 0.0059023700000000 ] - [ -0.0038393900000000, -0.0034212000000000, 0.0058768700000000 ] - [ -0.0040451600000000, -0.0035869600000000, 0.0071930700000000 ] - [ -0.0039547300000000, -0.0037474000000000, 0.0059468000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032857100000000, 0.0002619000000000, -0.0037378900000000 ] - [ -0.0032974700000000, 0.0001045200000000, -0.0037382900000000 ] - [ -0.0033011000000000, -0.0003185600000000, -0.0037385400000000 ] - [ -0.0033015600000000, -0.0000512200000000, -0.0037384100000000 ] - [ 0.0032934000000000, -0.0000111300000000, -0.0038477400000000 ] - [ 0.0033042700000000, -0.0000005900000000, -0.0037418100000000 ] - [ 0.0033074700000000, -0.0000109000000000, -0.0036293600000000 ] - [ 0.0032996000000000, -0.0000001800000000, -0.0037353200000000 ] - [ -0.0033005400000000, 0.0000305400000000, 0.0037383800000000 ] - [ -0.0033039500000000, 0.0002824800000000, 0.0037391400000000 ] - [ -0.0033008000000000, -0.0000294700000000, 0.0037384000000000 ] - [ -0.0033025000000000, -0.0001495500000000, 0.0037376600000000 ] - [ 0.0031323900000000, 0.0000025500000000, 0.0037262900000000 ] - [ 0.0035933500000000, -0.0000641000000000, 0.0036427900000000 ] - [ 0.0034721000000000, 0.0000027200000000, 0.0037506400000000 ] - [ 0.0030079000000000, -0.0000593300000000, 0.0038326300000000 ] - [ -0.0056768900000000, 0.0020165500000000, -0.0012333800000000 ] - [ -0.0056612200000000, 0.0000456400000000, -0.0012471300000000 ] - [ -0.0056653400000000, -0.0011712000000000, -0.0012462800000000 ] - [ -0.0056616900000000, -0.0000496000000000, -0.0012471900000000 ] - [ 0.0054409000000000, -0.0000447500000000, -0.0010569900000000 ] - [ 0.0056265300000000, -0.0000671400000000, -0.0011438600000000 ] - [ 0.0058882100000000, -0.0000451400000000, -0.0014381400000000 ] - [ 0.0057035200000000, -0.0000618200000000, -0.0013465800000000 ] - [ -0.0056618100000000, 0.0002828700000000, 0.0012468700000000 ] - [ -0.0056604200000000, 0.0000901100000000, 0.0012433500000000 ] - [ -0.0056616600000000, -0.0002732300000000, 0.0012473100000000 ] - [ -0.0056631100000000, -0.0001223100000000, 0.0012471400000000 ] - [ 0.0056612000000000, 0.0000059900000000, 0.0012515500000000 ] - [ 0.0050764100000000, -0.0032519300000000, 0.0027777400000000 ] - [ 0.0056676300000000, 0.0000061700000000, 0.0012428800000000 ] - [ 0.0062520600000000, -0.0031813000000000, -0.0002635600000000 ] - [ 0.0036134600000000, 0.0016938700000000, -0.0126176300000000 ] - [ 0.0036144000000000, 0.0000498600000000, -0.0126154900000000 ] - [ 0.0036134200000000, -0.0005829100000000, -0.0126163600000000 ] - [ 0.0036125100000000, -0.0000457400000000, -0.0126151000000000 ] - [ -0.0056609100000000, -0.0004144900000000, -0.0132960900000000 ] - [ -0.0035906800000000, 0.0000441600000000, -0.0127489900000000 ] - [ -0.0015571900000000, -0.0004144700000000, -0.0119298100000000 ] - [ -0.0036319900000000, 0.0000465000000000, -0.0124817700000000 ] - [ 0.0036141100000000, 0.0001686400000000, 0.0126153000000000 ] - [ 0.0033033700000000, 0.0207203700000000, 0.0126349700000000 ] - [ 0.0036138100000000, -0.0001710800000000, 0.0126152700000000 ] - [ 0.0036087500000000, -0.0005601500000000, 0.0126144300000000 ] - [ -0.0037413100000000, 0.0000042100000000, 0.0126383700000000 ] - [ -0.0035909600000000, -0.0000232800000000, 0.0127067800000000 ] - [ -0.0034820100000000, 0.0000045500000000, 0.0125916900000000 ] - [ -0.0036324800000000, -0.0000183400000000, 0.0125218100000000 ] - [ -0.0017159000000000, -0.0001280600000000, 0.0028254100000000 ] - [ -0.0017186900000000, -0.0000154900000000, 0.0028212600000000 ] - [ -0.0017174500000000, 0.0000995000000000, 0.0028222300000000 ] - [ -0.0017183300000000, 0.0000170900000000, 0.0028211800000000 ] - [ 0.0023293900000000, 0.0004704200000000, 0.0027038100000000 ] - [ 0.0015935900000000, 0.0000311200000000, 0.0029323000000000 ] - [ 0.0011002500000000, 0.0004759700000000, 0.0029377300000000 ] - [ 0.0018396500000000, 0.0000299100000000, 0.0027114100000000 ] - [ -0.0017186600000000, -0.0000576800000000, -0.0028210000000000 ] - [ -0.0017179300000000, -0.0010585000000000, -0.0027919300000000 ] - [ -0.0017185000000000, 0.0000579200000000, -0.0028212400000000 ] - [ -0.0017172600000000, 0.0001672800000000, -0.0028219600000000 ] - [ 0.0017478200000000, 0.0000005200000000, -0.0028099000000000 ] - [ 0.0015134700000000, -0.0000223400000000, -0.0029876900000000 ] - [ 0.0016866300000000, 0.0000003800000000, -0.0028336600000000 ] - [ 0.0019256900000000, -0.0000244900000000, -0.0026547100000000 ] - [ 0.0018361900000000, -0.0136606000000000, 0.0036186300000000 ] - [ 0.0015650300000000, -0.0000223300000000, 0.0036723300000000 ] - [ 0.0015707900000000, 0.0007559100000000, 0.0036712300000000 ] - [ 0.0015650300000000, 0.0000251400000000, 0.0036723200000000 ] - [ -0.0014241800000000, 0.0000064000000000, 0.0036888300000000 ] - [ -0.0016347900000000, -0.0000073100000000, 0.0036523100000000 ] - [ -0.0017113500000000, 0.0000064300000000, 0.0036581000000000 ] - [ -0.0014986100000000, -0.0000080000000000, 0.0036944600000000 ] - [ 0.0015646800000000, -0.0000770300000000, -0.0036732900000000 ] - [ 0.0015649800000000, -0.0000770000000000, -0.0036738900000000 ] - [ 0.0015655200000000, 0.0000506200000000, -0.0036733200000000 ] - [ 0.0015670800000000, 0.0000506500000000, -0.0036733500000000 ] - [ -0.0015716100000000, -0.0000037900000000, -0.0036687600000000 ] - [ -0.0003117500000000, 0.0021659700000000, -0.0022746700000000 ] - [ -0.0015650600000000, -0.0000040900000000, -0.0036766700000000 ] - [ -0.0028220000000000, 0.0021829600000000, -0.0050862600000000 ] - [ -0.0026688000000000, 0.0028522900000000, 0.0047530700000000 ] - [ -0.0035169000000000, 0.0034645300000000, 0.0058162100000000 ] - [ -0.0038224000000000, 0.0039548300000000, 0.0062185300000000 ] - [ -0.0035210200000000, 0.0035476200000000, 0.0058590400000000 ] - [ 0.0038917900000000, -0.0040962800000000, 0.0064129200000000 ] - [ 0.0035395200000000, -0.0035913600000000, 0.0058648900000000 ] - [ 0.0031156700000000, -0.0028028500000000, 0.0054868100000000 ] - [ 0.0035240700000000, -0.0034672200000000, 0.0058258500000000 ] - [ -0.0034151900000000, -0.0033796800000000, -0.0057893100000000 ] - [ -0.0037507100000000, -0.0031860600000000, -0.0057792900000000 ] - [ -0.0036048400000000, -0.0036325000000000, -0.0058916200000000 ] - [ 0.0017125400000000, -0.0068166100000000, -0.0079255400000000 ] - [ 0.0035005500000000, 0.0034456100000000, -0.0058245000000000 ] - [ 0.0034764400000000, 0.0034668800000000, -0.0059556400000000 ] - [ 0.0035310800000000, 0.0035699700000000, -0.0058570900000000 ] - [ 0.0034753700000000, 0.0036031500000000, -0.0057860400000000 ] - [ 0.0035275600000000, -0.0035724700000000, -0.0058584700000000 ] - [ 0.0035531400000000, -0.0035473100000000, -0.0057240600000000 ] - [ 0.0034973200000000, -0.0034487700000000, -0.0058261100000000 ] - [ 0.0035563700000000, -0.0034179000000000, -0.0058996400000000 ] - [ -0.0034267800000000, 0.0033871500000000, -0.0057925100000000 ] - [ -0.0087103700000000, 0.0002509800000000, -0.0037714600000000 ] - [ -0.0036161000000000, 0.0036394900000000, -0.0058946200000000 ] - [ -0.0032737600000000, 0.0038279000000000, -0.0059029400000000 ] - [ 0.0031371400000000, 0.0029196200000000, 0.0052662000000000 ] - [ 0.0034870200000000, 0.0034248400000000, 0.0058175600000000 ] - [ 0.0039119500000000, 0.0042141900000000, 0.0061951500000000 ] - [ 0.0035053800000000, 0.0035525700000000, 0.0058577200000000 ] - [ -0.0032096800000000, -0.0030655400000000, 0.0054669500000000 ] - [ -0.0035098700000000, -0.0034707500000000, 0.0058243900000000 ] - [ -0.0043635900000000, -0.0041687400000000, 0.0069349600000000 ] - [ -0.0035141000000000, -0.0035553700000000, 0.0058676800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0033555100000000, 0.0000000000000000, -0.0036615600000000 ] - [ -0.0034514500000000, 0.0000000000000000, -0.0036698500000000 ] - [ -0.0033230700000000, 0.0000000000000000, -0.0036560300000000 ] - [ -0.0032947000000000, 0.0000000000000000, -0.0037300800000000 ] - [ 0.0032802300000000, 0.0000020600000000, -0.0039599200000000 ] - [ 0.0032954300000000, 0.0000077600000000, -0.0037487700000000 ] - [ 0.0032802300000000, -0.0000020600000000, -0.0039599200000000 ] - [ 0.0032954300000000, -0.0000077600000000, -0.0037487700000000 ] - [ -0.0032820100000000, 0.0000000000000000, 0.0037334200000000 ] - [ -0.0037279500000000, 0.0000000000000000, 0.0023593700000000 ] - [ -0.0033108700000000, 0.0000000000000000, 0.0037367900000000 ] - [ -0.0033076700000000, 0.0000000000000000, 0.0037021200000000 ] - [ 0.0031781800000000, -0.0000173100000000, 0.0037688000000000 ] - [ 0.0034719000000000, 0.0000322800000000, 0.0038426600000000 ] - [ 0.0031781800000000, 0.0000173100000000, 0.0037688000000000 ] - [ 0.0034719000000000, -0.0000322800000000, 0.0038426600000000 ] - [ -0.0071068500000000, 0.0000000000000000, 0.0066172900000000 ] - [ -0.0057058600000000, 0.0000000000000000, -0.0012604400000000 ] - [ -0.0054375300000000, 0.0000000000000000, -0.0013235300000000 ] - [ -0.0057051300000000, 0.0000000000000000, -0.0012559100000000 ] - [ 0.0058215900000000, 0.0001888300000000, -0.0011031200000000 ] - [ 0.0055824800000000, 0.0001742900000000, -0.0014361600000000 ] - [ 0.0058215900000000, -0.0001888300000000, -0.0011031200000000 ] - [ 0.0055824800000000, -0.0001742900000000, -0.0014361600000000 ] - [ -0.0059000300000000, 0.0000000000000000, 0.0009126900000000 ] - [ -0.0056876500000000, 0.0000000000000000, 0.0012247900000000 ] - [ -0.0058068100000000, 0.0000000000000000, 0.0010790600000000 ] - [ -0.0055875600000000, 0.0000000000000000, 0.0012400100000000 ] - [ 0.0056036300000000, 0.0000121900000000, 0.0012541100000000 ] - [ 0.0060695700000000, 0.0019594900000000, 0.0023701900000000 ] - [ 0.0056036300000000, -0.0000121900000000, 0.0012541100000000 ] - [ 0.0060695700000000, -0.0019594900000000, 0.0023701900000000 ] - [ 0.0036972100000000, 0.0000000000000000, -0.0133066700000000 ] - [ 0.0035361300000000, 0.0000000000000000, -0.0126535400000000 ] - [ 0.0036246100000000, 0.0000000000000000, -0.0128224400000000 ] - [ 0.0036299700000000, 0.0000000000000000, -0.0126487600000000 ] - [ -0.0044670700000000, -0.0006188300000000, -0.0120843300000000 ] - [ -0.0036490500000000, -0.0000499700000000, -0.0124086000000000 ] - [ -0.0044670700000000, 0.0006188300000000, -0.0120843300000000 ] - [ -0.0036490500000000, 0.0000499700000000, -0.0124086000000000 ] - [ 0.0035572000000000, 0.0000000000000000, 0.0127135900000000 ] - [ -0.0049663200000000, 0.0000000000000000, 0.0338136000000000 ] - [ 0.0035575300000000, 0.0000000000000000, 0.0126767600000000 ] - [ 0.0037467500000000, 0.0000000000000000, 0.0127920100000000 ] - [ -0.0036349400000000, 0.0000134900000000, 0.0125769800000000 ] - [ -0.0036450200000000, -0.0002276500000000, 0.0121610100000000 ] - [ -0.0036349400000000, -0.0000134900000000, 0.0125769800000000 ] - [ -0.0036450200000000, 0.0002276500000000, 0.0121610100000000 ] - [ -0.0009436200000000, 0.0000000000000000, 0.0045492900000000 ] - [ -0.0016968900000000, 0.0000000000000000, 0.0028827400000000 ] - [ -0.0016650000000000, 0.0000000000000000, 0.0030542800000000 ] - [ -0.0017148800000000, 0.0000000000000000, 0.0028492700000000 ] - [ 0.0017848100000000, -0.0000143500000000, 0.0021095300000000 ] - [ 0.0018703600000000, -0.0000643200000000, 0.0026401500000000 ] - [ 0.0017848100000000, 0.0000143500000000, 0.0021095300000000 ] - [ 0.0018703600000000, 0.0000643200000000, 0.0026401500000000 ] - [ -0.0016269000000000, 0.0000000000000000, -0.0029372100000000 ] - [ -0.0065553200000000, 0.0000000000000000, -0.0073349800000000 ] - [ -0.0016447400000000, 0.0000000000000000, -0.0028969900000000 ] - [ -0.0018285300000000, 0.0000000000000000, -0.0028980000000000 ] - [ 0.0017183900000000, -0.0000145800000000, -0.0027742500000000 ] - [ 0.0018813500000000, -0.0001308500000000, -0.0023845700000000 ] - [ 0.0017183900000000, 0.0000145800000000, -0.0027742500000000 ] - [ 0.0018813500000000, 0.0001308500000000, -0.0023845700000000 ] - [ 0.0099535500000000, 0.0000000000000000, -0.0219476600000000 ] - [ 0.0016541100000000, 0.0000000000000000, 0.0036687600000000 ] - [ 0.0015066800000000, 0.0000000000000000, 0.0033682600000000 ] - [ 0.0016242400000000, 0.0000000000000000, 0.0036702400000000 ] - [ -0.0015366600000000, -0.0000157700000000, 0.0037659200000000 ] - [ -0.0016333600000000, 0.0000211700000000, 0.0037304100000000 ] - [ -0.0015366600000000, 0.0000157700000000, 0.0037659200000000 ] - [ -0.0016333600000000, -0.0000211700000000, 0.0037304100000000 ] - [ 0.0012416600000000, 0.0000000000000000, -0.0036305600000000 ] - [ 0.0016951800000000, 0.0000000000000000, -0.0036314800000000 ] - [ 0.0015316500000000, 0.0000000000000000, -0.0036530400000000 ] - [ 0.0015572600000000, 0.0000000000000000, -0.0036531800000000 ] - [ -0.0015026100000000, 0.0000041500000000, -0.0036858200000000 ] - [ -0.0010938900000000, 0.0014016300000000, -0.0033891000000000 ] - [ -0.0015026100000000, -0.0000041500000000, -0.0036858200000000 ] - [ -0.0010938900000000, -0.0014016300000000, -0.0033891000000000 ] - [ -0.0044562000000000, 0.0039260400000000, 0.0068170600000000 ] - [ -0.0034850800000000, 0.0034809600000000, 0.0058412100000000 ] - [ -0.0036155700000000, 0.0035818900000000, 0.0059180000000000 ] - [ -0.0035002200000000, 0.0035322800000000, 0.0058483200000000 ] - [ 0.0040386400000000, -0.0030091800000000, 0.0059436900000000 ] - [ 0.0034417400000000, -0.0034335000000000, 0.0058050600000000 ] - [ 0.0036886700000000, -0.0037638700000000, 0.0059658900000000 ] - [ 0.0034956000000000, -0.0034801100000000, 0.0058208500000000 ] - [ -0.0035044600000000, -0.0035311900000000, -0.0058732000000000 ] - [ -0.0034698500000000, -0.0034869000000000, -0.0059008800000000 ] - [ -0.0035148100000000, -0.0035219100000000, -0.0058808600000000 ] - [ 0.0002619200000000, -0.0046051700000000, -0.0077445400000000 ] - [ 0.0035424500000000, 0.0035034400000000, -0.0058244500000000 ] - [ 0.0029594800000000, 0.0031544500000000, -0.0054144600000000 ] - [ 0.0035314000000000, 0.0034930100000000, -0.0058297800000000 ] - [ 0.0034505600000000, 0.0034793500000000, -0.0057732300000000 ] - [ 0.0035424500000000, -0.0035034400000000, -0.0058244500000000 ] - [ 0.0029594800000000, -0.0031544500000000, -0.0054144600000000 ] - [ 0.0035314000000000, -0.0034930100000000, -0.0058297800000000 ] - [ 0.0034505600000000, -0.0034793500000000, -0.0057732300000000 ] - [ -0.0035148100000000, 0.0035219100000000, -0.0058808600000000 ] - [ 0.0002619200000000, 0.0046051700000000, -0.0077445400000000 ] - [ -0.0035044600000000, 0.0035311900000000, -0.0058732000000000 ] - [ -0.0034698500000000, 0.0034869000000000, -0.0059008800000000 ] - [ 0.0040386400000000, 0.0030091800000000, 0.0059436900000000 ] - [ 0.0034417400000000, 0.0034335000000000, 0.0058050600000000 ] - [ 0.0036886700000000, 0.0037638700000000, 0.0059658900000000 ] - [ 0.0034956000000000, 0.0034801100000000, 0.0058208500000000 ] - [ -0.0036155700000000, -0.0035818900000000, 0.0059180000000000 ] - [ -0.0035002200000000, -0.0035322800000000, 0.0058483200000000 ] - [ -0.0044562000000000, -0.0039260400000000, 0.0068170600000000 ] - [ -0.0034850800000000, -0.0034809600000000, 0.0058412100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0032165600000000, 0.0000000000000000, -0.0038168900000000 ] - [ -0.0031442700000000, 0.0000000000000000, -0.0038083300000000 ] - [ -0.0032797100000000, 0.0000000000000000, -0.0038215300000000 ] - [ -0.0033069900000000, 0.0000000000000000, -0.0037472200000000 ] - [ 0.0033210000000000, 0.0000001200000000, -0.0035167900000000 ] - [ 0.0033075100000000, -0.0000079200000000, -0.0037284900000000 ] - [ 0.0033210000000000, -0.0000001200000000, -0.0035167900000000 ] - [ 0.0033075100000000, 0.0000079200000000, -0.0037284900000000 ] - [ -0.0033187100000000, 0.0000000000000000, 0.0037436300000000 ] - [ -0.0028786200000000, 0.0000000000000000, 0.0051180000000000 ] - [ -0.0032907400000000, 0.0000000000000000, 0.0037403100000000 ] - [ -0.0032957700000000, 0.0000000000000000, 0.0037754300000000 ] - [ 0.0034252900000000, 0.0000176400000000, 0.0037079000000000 ] - [ 0.0031301900000000, -0.0000351000000000, 0.0036318900000000 ] - [ 0.0034252900000000, -0.0000176400000000, 0.0037079000000000 ] - [ 0.0031301900000000, 0.0000351000000000, 0.0036318900000000 ] - [ -0.0042208300000000, 0.0000000000000000, -0.0096132600000000 ] - [ -0.0056175000000000, 0.0000000000000000, -0.0012355800000000 ] - [ -0.0058920000000000, 0.0000000000000000, -0.0011741500000000 ] - [ -0.0056189500000000, 0.0000000000000000, -0.0012402600000000 ] - [ 0.0055058400000000, -0.0001867500000000, -0.0013921800000000 ] - [ 0.0057480800000000, -0.0001785200000000, -0.0010546400000000 ] - [ 0.0055058400000000, 0.0001867500000000, -0.0013921800000000 ] - [ 0.0057480800000000, 0.0001785200000000, -0.0010546400000000 ] - [ -0.0054215900000000, 0.0000000000000000, 0.0015819200000000 ] - [ -0.0056383600000000, 0.0000000000000000, 0.0012656500000000 ] - [ -0.0055182700000000, 0.0000000000000000, 0.0014168500000000 ] - [ -0.0057390600000000, 0.0000000000000000, 0.0012546700000000 ] - [ 0.0057245800000000, -0.0000120300000000, 0.0012419300000000 ] - [ 0.0052365700000000, -0.0019683600000000, 0.0001331800000000 ] - [ 0.0057245800000000, 0.0000120300000000, 0.0012419300000000 ] - [ 0.0052365700000000, 0.0019683600000000, 0.0001331800000000 ] - [ 0.0035217100000000, 0.0000000000000000, -0.0119098700000000 ] - [ 0.0036921200000000, 0.0000000000000000, -0.0125771800000000 ] - [ 0.0036014100000000, 0.0000000000000000, -0.0124088200000000 ] - [ 0.0035956600000000, 0.0000000000000000, -0.0125814500000000 ] - [ -0.0027609000000000, 0.0006248400000000, -0.0131491800000000 ] - [ -0.0035743500000000, 0.0000489100000000, -0.0128232100000000 ] - [ -0.0027609000000000, -0.0006248400000000, -0.0131491800000000 ] - [ -0.0035743500000000, -0.0000489100000000, -0.0128232100000000 ] - [ 0.0036706400000000, 0.0000000000000000, 0.0125167600000000 ] - [ 0.0115581300000000, 0.0000000000000000, -0.0084826400000000 ] - [ 0.0036694500000000, 0.0000000000000000, 0.0125539600000000 ] - [ 0.0034723900000000, 0.0000000000000000, 0.0124323100000000 ] - [ -0.0035886900000000, -0.0000132100000000, 0.0126536800000000 ] - [ -0.0035802800000000, 0.0002316900000000, 0.0130745200000000 ] - [ -0.0035886900000000, 0.0000132100000000, 0.0126536800000000 ] - [ -0.0035802800000000, -0.0002316900000000, 0.0130745200000000 ] - [ -0.0024999700000000, 0.0000000000000000, 0.0010837000000000 ] - [ -0.0017399600000000, 0.0000000000000000, 0.0027599800000000 ] - [ -0.0017704200000000, 0.0000000000000000, 0.0025893100000000 ] - [ -0.0017216100000000, 0.0000000000000000, 0.0027935900000000 ] - [ 0.0016514400000000, 0.0000125000000000, 0.0035352300000000 ] - [ 0.0015631800000000, 0.0000650200000000, 0.0030045900000000 ] - [ 0.0016514400000000, -0.0000125000000000, 0.0035352300000000 ] - [ 0.0015631800000000, -0.0000650200000000, 0.0030045900000000 ] - [ -0.0018104100000000, 0.0000000000000000, -0.0027049900000000 ] - [ 0.0031635100000000, 0.0000000000000000, 0.0017258000000000 ] - [ -0.0017918600000000, 0.0000000000000000, -0.0027460200000000 ] - [ -0.0016073400000000, 0.0000000000000000, -0.0027427700000000 ] - [ 0.0017161700000000, 0.0000144600000000, -0.0028703100000000 ] - [ 0.0015543800000000, 0.0001317300000000, -0.0032660800000000 ] - [ 0.0017161700000000, -0.0000144600000000, -0.0028703100000000 ] - [ 0.0015543800000000, -0.0001317300000000, -0.0032660800000000 ] - [ -0.0062295900000000, 0.0000000000000000, 0.0297346300000000 ] - [ 0.0014725300000000, 0.0000000000000000, 0.0036755000000000 ] - [ 0.0016289400000000, 0.0000000000000000, 0.0039763900000000 ] - [ 0.0015031500000000, 0.0000000000000000, 0.0036739100000000 ] - [ -0.0015952000000000, 0.0000150000000000, 0.0035802200000000 ] - [ -0.0014948100000000, -0.0000210500000000, 0.0036150800000000 ] - [ -0.0015952000000000, -0.0000150000000000, 0.0035802200000000 ] - [ -0.0014948100000000, 0.0000210500000000, 0.0036150800000000 ] - [ 0.0018829500000000, 0.0000000000000000, -0.0037160600000000 ] - [ 0.0014323800000000, 0.0000000000000000, -0.0037170100000000 ] - [ 0.0015975700000000, 0.0000000000000000, -0.0036934100000000 ] - [ 0.0015718900000000, 0.0000000000000000, -0.0036935800000000 ] - [ -0.0016296400000000, -0.0000039300000000, -0.0036587000000000 ] - [ -0.0020313600000000, -0.0014100800000000, -0.0039550700000000 ] - [ -0.0016296400000000, 0.0000039300000000, -0.0036587000000000 ] - [ -0.0020313600000000, 0.0014100800000000, -0.0039550700000000 ] - [ -0.0025798800000000, 0.0030860100000000, 0.0048778300000000 ] - [ -0.0035454400000000, 0.0035365500000000, 0.0058424500000000 ] - [ -0.0034129200000000, 0.0034347100000000, 0.0057650800000000 ] - [ -0.0035302500000000, 0.0034843700000000, 0.0058351000000000 ] - [ 0.0029864600000000, -0.0040149300000000, 0.0057404800000000 ] - [ 0.0035857600000000, -0.0035824700000000, 0.0058783500000000 ] - [ 0.0033403700000000, -0.0032515500000000, 0.0057166300000000 ] - [ 0.0035333100000000, -0.0035375800000000, 0.0058628800000000 ] - [ -0.0035259200000000, -0.0034864200000000, -0.0058108800000000 ] - [ -0.0035580700000000, -0.0035253700000000, -0.0057807400000000 ] - [ -0.0035160500000000, -0.0034955300000000, -0.0058033500000000 ] - [ -0.0072785400000000, -0.0024527500000000, -0.0039830600000000 ] - [ 0.0034854400000000, 0.0035134500000000, -0.0058589400000000 ] - [ 0.0040780300000000, 0.0038683000000000, -0.0062720800000000 ] - [ 0.0034968500000000, 0.0035234700000000, -0.0058535700000000 ] - [ 0.0035791700000000, 0.0035371000000000, -0.0059103900000000 ] - [ 0.0034854400000000, -0.0035134500000000, -0.0058589400000000 ] - [ 0.0040780300000000, -0.0038683000000000, -0.0062720800000000 ] - [ 0.0034968500000000, -0.0035234700000000, -0.0058535700000000 ] - [ 0.0035791700000000, -0.0035371000000000, -0.0059103900000000 ] - [ -0.0035160500000000, 0.0034955300000000, -0.0058033500000000 ] - [ -0.0072785400000000, 0.0024527500000000, -0.0039830600000000 ] - [ -0.0035259200000000, 0.0034864200000000, -0.0058108800000000 ] - [ -0.0035580700000000, 0.0035253700000000, -0.0057807400000000 ] - [ 0.0029864600000000, 0.0040149300000000, 0.0057404800000000 ] - [ 0.0035857600000000, 0.0035824700000000, 0.0058783500000000 ] - [ 0.0033403700000000, 0.0032515500000000, 0.0057166300000000 ] - [ 0.0035333100000000, 0.0035375800000000, 0.0058628800000000 ] - [ -0.0034129200000000, -0.0034347100000000, 0.0057650800000000 ] - [ -0.0035302500000000, -0.0034843700000000, 0.0058351000000000 ] - [ -0.0025798800000000, -0.0030860100000000, 0.0048778300000000 ] - [ -0.0035454400000000, -0.0035365500000000, 0.0058424500000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0027703200000000, -0.0001442300000000, -0.0041448300000000 ] - [ -0.0035572500000000, -0.0000441400000000, -0.0037013700000000 ] - [ -0.0031121400000000, 0.0000766300000000, -0.0037496800000000 ] - [ -0.0034784800000000, 0.0000380700000000, -0.0037149100000000 ] - [ 0.0042109900000000, -0.0002686500000000, -0.0041462400000000 ] - [ 0.0029951300000000, -0.0000030500000000, -0.0037393700000000 ] - [ 0.0035169200000000, 0.0003854800000000, -0.0035941100000000 ] - [ 0.0031207700000000, 0.0000003600000000, -0.0037539900000000 ] - [ -0.0038978400000000, 0.0000238500000000, 0.0037001800000000 ] - [ -0.0026666200000000, -0.0003575400000000, 0.0035492000000000 ] - [ -0.0034062500000000, -0.0000413900000000, 0.0037172300000000 ] - [ -0.0032016900000000, 0.0002581900000000, 0.0037376500000000 ] - [ 0.0033786700000000, -0.0000509300000000, 0.0037721800000000 ] - [ 0.0031640900000000, 0.0000507500000000, 0.0037696000000000 ] - [ 0.0033015300000000, 0.0000461400000000, 0.0037421500000000 ] - [ 0.0032634100000000, -0.0000428200000000, 0.0037836900000000 ] - [ -0.0047083600000000, -0.0001128200000000, -0.0003175800000000 ] - [ -0.0060842800000000, -0.0000080200000000, -0.0012391400000000 ] - [ -0.0053431500000000, 0.0002403300000000, -0.0012769400000000 ] - [ -0.0059988200000000, 0.0000013200000000, -0.0012102300000000 ] - [ 0.0142760700000000, 0.0025424900000000, -0.0018394100000000 ] - [ 0.0049058100000000, 0.0000480400000000, -0.0010340000000000 ] - [ 0.0056310300000000, 0.0010352200000000, -0.0015688300000000 ] - [ 0.0054318700000000, -0.0000835500000000, -0.0013022400000000 ] - [ -0.0059337800000000, -0.0000548500000000, 0.0024639000000000 ] - [ -0.0060274300000000, -0.0002145500000000, 0.0011980000000000 ] - [ -0.0053129400000000, -0.0000433800000000, 0.0012852800000000 ] - [ -0.0059497400000000, 0.0001946200000000, 0.0012175900000000 ] - [ 0.0051551100000000, -0.0000464200000000, 0.0011597400000000 ] - [ 0.0084451300000000, -0.0014812900000000, -0.0010785900000000 ] - [ 0.0052851800000000, 0.0000513100000000, 0.0012345100000000 ] - [ 0.0066164200000000, 0.0002437700000000, 0.0008615700000000 ] - [ 0.0462516600000000, -0.0467515900000000, -0.0390380300000000 ] - [ 0.0031099200000000, -0.0000574200000000, -0.0126263400000000 ] - [ 0.0043756900000000, 0.0006756900000000, -0.0133934700000000 ] - [ 0.0032858300000000, 0.0000372400000000, -0.0126181100000000 ] - [ -0.0028552200000000, -0.0003329600000000, -0.0122442500000000 ] - [ -0.0039594900000000, 0.0000152500000000, -0.0125702900000000 ] - [ -0.0031128800000000, 0.0002159300000000, -0.0127595000000000 ] - [ -0.0039025100000000, -0.0000133400000000, -0.0126136700000000 ] - [ 0.0032468900000000, 0.0002129400000000, 0.0123990000000000 ] - [ 0.0030012100000000, -0.0002655200000000, 0.0128883300000000 ] - [ 0.0033918900000000, -0.0002886700000000, 0.0125122100000000 ] - [ 0.0038415100000000, 0.0004976300000000, 0.0128657100000000 ] - [ -0.0041347500000000, -0.0001677100000000, 0.0129549000000000 ] - [ -0.0040905700000000, -0.0003880300000000, 0.0106450800000000 ] - [ -0.0039560200000000, 0.0002738800000000, 0.0127069000000000 ] - [ -0.0037379700000000, -0.0000429200000000, 0.0126596700000000 ] - [ -0.0065974700000000, 0.0033411800000000, -0.0022169200000000 ] - [ -0.0015041500000000, 0.0000170100000000, 0.0030168100000000 ] - [ -0.0017661100000000, 0.0000141100000000, 0.0030555500000000 ] - [ -0.0015438100000000, -0.0000179100000000, 0.0029434300000000 ] - [ 0.0010578000000000, 0.0004004300000000, 0.0034180000000000 ] - [ 0.0019596600000000, -0.0000107400000000, 0.0026464200000000 ] - [ 0.0015680100000000, -0.0001265200000000, 0.0032411100000000 ] - [ 0.0018700900000000, 0.0000075500000000, 0.0027188700000000 ] - [ -0.0016636700000000, -0.0000022300000000, -0.0027974200000000 ] - [ -0.0016245200000000, 0.0000416700000000, -0.0032571800000000 ] - [ -0.0017535400000000, 0.0000042200000000, -0.0027371400000000 ] - [ -0.0016604900000000, -0.0000557300000000, -0.0029768700000000 ] - [ 0.0022661300000000, 0.0000456400000000, -0.0030407600000000 ] - [ 0.0037890400000000, -0.0008977000000000, -0.0009868900000000 ] - [ 0.0019142100000000, -0.0001553900000000, -0.0027337200000000 ] - [ 0.0015706500000000, 0.0001331400000000, -0.0028440900000000 ] - [ 0.0021009800000000, 0.0008510300000000, 0.0027295500000000 ] - [ 0.0020081300000000, -0.0000012900000000, 0.0037028200000000 ] - [ 0.0013958400000000, -0.0003080600000000, 0.0035707300000000 ] - [ 0.0018911800000000, -0.0000056200000000, 0.0036876500000000 ] - [ -0.0011085400000000, 0.0003792300000000, 0.0031467700000000 ] - [ -0.0008939500000000, 0.0000265400000000, 0.0037459500000000 ] - [ -0.0013721200000000, -0.0003989400000000, 0.0034988800000000 ] - [ -0.0014552000000000, 0.0000093800000000, 0.0036923300000000 ] - [ 0.0039706500000000, -0.0051617400000000, -0.0074146800000000 ] - [ 0.0023144000000000, 0.0000894800000000, -0.0036742200000000 ] - [ 0.0008867400000000, 0.0002381000000000, -0.0037174800000000 ] - [ 0.0019372300000000, -0.0001009200000000, -0.0036842700000000 ] - [ -0.0011780500000000, 0.0000136800000000, -0.0036439300000000 ] - [ -0.0024203900000000, 0.0000388200000000, -0.0042344300000000 ] - [ -0.0012438000000000, -0.0000171400000000, -0.0036551800000000 ] - [ -0.0020505200000000, 0.0000406200000000, -0.0037370200000000 ] - [ -0.0536948500000000, 0.0530930100000000, 0.0389725200000000 ] - [ -0.0032317800000000, 0.0034236600000000, 0.0057423300000000 ] - [ -0.0036839800000000, 0.0029277500000000, 0.0059446600000000 ] - [ -0.0033444000000000, 0.0034124400000000, 0.0057666000000000 ] - [ 0.0032163000000000, -0.0028704700000000, 0.0052651000000000 ] - [ 0.0037083200000000, -0.0035688400000000, 0.0059231200000000 ] - [ 0.0034001500000000, -0.0036659800000000, 0.0058706800000000 ] - [ 0.0036477700000000, -0.0035721800000000, 0.0058974600000000 ] - [ -0.0031053600000000, -0.0029599900000000, -0.0052863300000000 ] - [ -0.0031028100000000, -0.0042669500000000, -0.0060279700000000 ] - [ -0.0033724000000000, -0.0035369500000000, -0.0057080100000000 ] - [ -0.0033731600000000, -0.0030983800000000, -0.0057411400000000 ] - [ 0.0037366600000000, 0.0034402400000000, -0.0059707700000000 ] - [ 0.0033584900000000, 0.0036943900000000, -0.0057380000000000 ] - [ 0.0037365000000000, 0.0038243100000000, -0.0060209600000000 ] - [ 0.0033587700000000, 0.0030659700000000, -0.0055826700000000 ] - [ 0.0037310500000000, -0.0036412200000000, -0.0060430800000000 ] - [ 0.0032856600000000, -0.0028710700000000, -0.0054655200000000 ] - [ 0.0036510500000000, -0.0036906800000000, -0.0059485800000000 ] - [ 0.0034675500000000, -0.0035796300000000, -0.0058477100000000 ] - [ -0.0031226100000000, 0.0032432900000000, -0.0054232300000000 ] - [ -0.0031229500000000, 0.0037942700000000, -0.0060988600000000 ] - [ -0.0035281000000000, 0.0035219000000000, -0.0058540100000000 ] - [ -0.0035291400000000, 0.0032209100000000, -0.0057491000000000 ] - [ 0.0033098700000000, 0.0033024500000000, 0.0056045300000000 ] - [ 0.0036754800000000, 0.0035927500000000, 0.0059118800000000 ] - [ 0.0033102100000000, 0.0033711500000000, 0.0057701900000000 ] - [ 0.0036755200000000, 0.0035473300000000, 0.0059067700000000 ] - [ -0.0053119400000000, -0.0045091700000000, 0.0066109200000000 ] - [ -0.0032928500000000, -0.0034750100000000, 0.0057692200000000 ] - [ -0.0088098700000000, -0.0061160800000000, 0.0108112400000000 ] - [ -0.0033117900000000, -0.0033445300000000, 0.0057268800000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038337900000000, 0.0001468800000000, -0.0033441400000000 ] - [ -0.0030472100000000, 0.0000436400000000, -0.0037754000000000 ] - [ -0.0034898800000000, -0.0000751600000000, -0.0037268400000000 ] - [ -0.0031251200000000, -0.0000376700000000, -0.0037620000000000 ] - [ 0.0023977300000000, 0.0002599200000000, -0.0033328900000000 ] - [ 0.0036050700000000, 0.0000029500000000, -0.0037379900000000 ] - [ 0.0030883500000000, -0.0003786000000000, -0.0038797700000000 ] - [ 0.0034800300000000, -0.0000002700000000, -0.0037232300000000 ] - [ -0.0027095900000000, -0.0000236800000000, 0.0037770400000000 ] - [ -0.0038693500000000, 0.0003931900000000, 0.0039440200000000 ] - [ -0.0031970100000000, 0.0000418200000000, 0.0037592300000000 ] - [ -0.0033999900000000, -0.0002559800000000, 0.0037391000000000 ] - [ 0.0032237500000000, 0.0000499600000000, 0.0037051900000000 ] - [ 0.0034370800000000, -0.0000503900000000, 0.0037078100000000 ] - [ 0.0032998600000000, -0.0000452500000000, 0.0037350100000000 ] - [ 0.0033389000000000, 0.0000425700000000, 0.0036937400000000 ] - [ -0.0066071700000000, 0.0001106900000000, -0.0021657500000000 ] - [ -0.0052452100000000, 0.0000076300000000, -0.0012564800000000 ] - [ -0.0059802900000000, -0.0002379700000000, -0.0012182300000000 ] - [ -0.0053294000000000, -0.0000011000000000, -0.0012846100000000 ] - [ -0.0032657200000000, -0.0027776000000000, -0.0006794900000000 ] - [ 0.0064141900000000, -0.0000477400000000, -0.0014597000000000 ] - [ 0.0056868200000000, -0.0010262100000000, -0.0009283700000000 ] - [ 0.0058926800000000, 0.0000829000000000, -0.0011941000000000 ] - [ -0.0054021500000000, 0.0000544700000000, 0.0000407500000000 ] - [ -0.0053007500000000, 0.0002126100000000, 0.0012968700000000 ] - [ -0.0060118200000000, 0.0000440000000000, 0.0012103600000000 ] - [ -0.0053778900000000, -0.0001926800000000, 0.0012775900000000 ] - [ 0.0061681200000000, 0.0000450300000000, 0.0013356300000000 ] - [ 0.0029303400000000, 0.0014070900000000, 0.0034849800000000 ] - [ 0.0060378600000000, -0.0000501900000000, 0.0012606300000000 ] - [ 0.0047191800000000, -0.0002400500000000, 0.0016286900000000 ] - [ -0.0388448800000000, 0.0472490100000000, 0.0141004400000000 ] - [ 0.0041114200000000, 0.0000563000000000, -0.0126047700000000 ] - [ 0.0028465400000000, -0.0006679700000000, -0.0118363200000000 ] - [ 0.0039375900000000, -0.0000364500000000, -0.0126128200000000 ] - [ -0.0043631500000000, 0.0003286400000000, -0.0129814100000000 ] - [ -0.0032685900000000, -0.0000152500000000, -0.0126599700000000 ] - [ -0.0041068000000000, -0.0002106600000000, -0.0124715600000000 ] - [ -0.0033252400000000, 0.0000134000000000, -0.0126169400000000 ] - [ 0.0039756100000000, -0.0002125200000000, 0.0128307400000000 ] - [ 0.0042212000000000, 0.0002621400000000, 0.0123448900000000 ] - [ 0.0038324600000000, 0.0002920000000000, 0.0127187000000000 ] - [ 0.0033845200000000, -0.0004934000000000, 0.0123665300000000 ] - [ -0.0030954900000000, 0.0001653300000000, 0.0122725300000000 ] - [ -0.0031350500000000, 0.0003810100000000, 0.0145662600000000 ] - [ -0.0032724800000000, -0.0002726600000000, 0.0125234100000000 ] - [ -0.0034882500000000, 0.0000430900000000, 0.0125708800000000 ] - [ 0.0031453300000000, -0.0033685000000000, 0.0078134100000000 ] - [ -0.0019302500000000, -0.0000167500000000, 0.0026280100000000 ] - [ -0.0016703400000000, -0.0000135300000000, 0.0025891700000000 ] - [ -0.0018912800000000, 0.0000176600000000, 0.0027003300000000 ] - [ 0.0023740600000000, -0.0003990200000000, 0.0022207100000000 ] - [ 0.0014773700000000, 0.0000106600000000, 0.0029949600000000 ] - [ 0.0018660700000000, 0.0001245200000000, 0.0024040700000000 ] - [ 0.0015665300000000, -0.0000075700000000, 0.0029232100000000 ] - [ -0.0017713500000000, 0.0000023900000000, -0.0028458900000000 ] - [ -0.0018112700000000, -0.0000413400000000, -0.0023895800000000 ] - [ -0.0016822200000000, -0.0000045100000000, -0.0029068000000000 ] - [ -0.0017753900000000, 0.0000551500000000, -0.0026675300000000 ] - [ 0.0011690200000000, -0.0000428900000000, -0.0025984500000000 ] - [ -0.0003297000000000, 0.0008860600000000, -0.0046366800000000 ] - [ 0.0015234200000000, 0.0001544300000000, -0.0029087200000000 ] - [ 0.0018628500000000, -0.0001321600000000, -0.0027995100000000 ] - [ 0.0010302800000000, -0.0008435700000000, 0.0046049900000000 ] - [ 0.0011249300000000, 0.0000014100000000, 0.0036417600000000 ] - [ 0.0017329800000000, 0.0003045700000000, 0.0037724300000000 ] - [ 0.0012394200000000, 0.0000055400000000, 0.0036566900000000 ] - [ -0.0020157100000000, -0.0003754700000000, 0.0041983000000000 ] - [ -0.0022314900000000, -0.0000259100000000, 0.0036013100000000 ] - [ -0.0017543600000000, 0.0003973800000000, 0.0038465200000000 ] - [ -0.0016747600000000, -0.0000094200000000, 0.0036540200000000 ] - [ -0.0008198500000000, 0.0052616800000000, 0.0001268100000000 ] - [ 0.0008212200000000, -0.0000887500000000, -0.0036721100000000 ] - [ 0.0022427200000000, -0.0002387000000000, -0.0036284400000000 ] - [ 0.0011949200000000, 0.0001000700000000, -0.0036620800000000 ] - [ -0.0019495700000000, -0.0000132800000000, -0.0037005800000000 ] - [ -0.0007170700000000, -0.0000378500000000, -0.0031153700000000 ] - [ -0.0018841100000000, 0.0000167700000000, -0.0036893000000000 ] - [ -0.0010850200000000, -0.0000404700000000, -0.0036080800000000 ] - [ 0.0466964000000000, -0.0463572600000000, -0.0274640100000000 ] - [ -0.0037961800000000, 0.0035937800000000, 0.0059411200000000 ] - [ -0.0033430700000000, 0.0040802200000000, 0.0057362300000000 ] - [ -0.0036842100000000, 0.0036040200000000, 0.0059168000000000 ] - [ 0.0038103400000000, -0.0041400200000000, 0.0064132800000000 ] - [ 0.0033222600000000, -0.0034489100000000, 0.0057610800000000 ] - [ 0.0036294200000000, -0.0033544200000000, 0.0058138200000000 ] - [ 0.0033822300000000, -0.0034456400000000, 0.0057864000000000 ] - [ -0.0039272200000000, -0.0040598900000000, -0.0064009800000000 ] - [ -0.0039245800000000, -0.0027556000000000, -0.0056570700000000 ] - [ -0.0036550900000000, -0.0034799600000000, -0.0059739100000000 ] - [ -0.0036559500000000, -0.0039158100000000, -0.0059424600000000 ] - [ 0.0032941200000000, 0.0035765100000000, -0.0057135800000000 ] - [ 0.0036679200000000, 0.0033240700000000, -0.0059443300000000 ] - [ 0.0032940000000000, 0.0031948100000000, -0.0056637900000000 ] - [ 0.0036681800000000, 0.0039480800000000, -0.0060992500000000 ] - [ 0.0033001300000000, -0.0033743000000000, -0.0056416800000000 ] - [ 0.0037376200000000, -0.0041386700000000, -0.0062157000000000 ] - [ 0.0033791600000000, -0.0033292200000000, -0.0057367100000000 ] - [ 0.0035607600000000, -0.0034386200000000, -0.0058365000000000 ] - [ -0.0039037800000000, 0.0037751900000000, -0.0062575200000000 ] - [ -0.0039041900000000, 0.0032272300000000, -0.0055872400000000 ] - [ -0.0034998200000000, 0.0034924700000000, -0.0058275900000000 ] - [ -0.0035009100000000, 0.0037940800000000, -0.0059337100000000 ] - [ 0.0037176300000000, 0.0037101000000000, 0.0060733700000000 ] - [ 0.0033547800000000, 0.0034250000000000, 0.0057723000000000 ] - [ 0.0037179500000000, 0.0036452500000000, 0.0059125300000000 ] - [ 0.0033548000000000, 0.0034705300000000, 0.0057775200000000 ] - [ -0.0017235600000000, -0.0024972400000000, 0.0050783000000000 ] - [ -0.0037357100000000, -0.0035426100000000, 0.0059142600000000 ] - [ 0.0017684100000000, -0.0009369000000000, 0.0008571800000000 ] - [ -0.0037162400000000, -0.0036716800000000, 0.0059560400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0036099900000000, 0.0011539700000000, -0.0034046600000000 ] - [ -0.0031975600000000, 0.0000686300000000, -0.0037394900000000 ] - [ -0.0034193400000000, -0.0005087200000000, -0.0039211000000000 ] - [ -0.0032083100000000, -0.0000671600000000, -0.0037599000000000 ] - [ 0.0032595900000000, 0.0011563300000000, -0.0031226300000000 ] - [ 0.0033541300000000, 0.0000453500000000, -0.0037127800000000 ] - [ 0.0029907700000000, -0.0012455300000000, -0.0042571700000000 ] - [ 0.0034295700000000, -0.0000502300000000, -0.0037425000000000 ] - [ -0.0023062100000000, 0.0001101500000000, 0.0037184000000000 ] - [ -0.0030924800000000, 0.0018587800000000, 0.0043716300000000 ] - [ -0.0034326600000000, -0.0001773500000000, 0.0038075800000000 ] - [ -0.0030472800000000, -0.0004052100000000, 0.0038275000000000 ] - [ 0.0030608000000000, 0.0001757900000000, 0.0036900300000000 ] - [ 0.0034923300000000, 0.0000550700000000, 0.0036860400000000 ] - [ 0.0034037800000000, -0.0001480900000000, 0.0036731000000000 ] - [ 0.0032494800000000, -0.0000542300000000, 0.0036696500000000 ] - [ -0.0067366000000000, 0.0004448600000000, -0.0031686300000000 ] - [ -0.0054102800000000, 0.0001498500000000, -0.0012835900000000 ] - [ -0.0055863100000000, -0.0006785200000000, -0.0011043900000000 ] - [ -0.0056075000000000, -0.0001460500000000, -0.0013471400000000 ] - [ 0.0056274200000000, 0.0038564100000000, -0.0008021700000000 ] - [ 0.0061773600000000, 0.0001223000000000, -0.0013709300000000 ] - [ 0.0071108800000000, -0.0026175700000000, -0.0005393200000000 ] - [ 0.0056298300000000, -0.0000851700000000, -0.0010884800000000 ] - [ -0.0041479900000000, 0.0007270400000000, -0.0010843200000000 ] - [ -0.0056453000000000, 0.0002806500000000, 0.0011798100000000 ] - [ -0.0061078000000000, -0.0005469700000000, 0.0014346000000000 ] - [ -0.0055188700000000, -0.0002872200000000, 0.0012214200000000 ] - [ 0.0056512900000000, 0.0002517200000000, 0.0012029600000000 ] - [ 0.0050651600000000, 0.0009144900000000, 0.0028485800000000 ] - [ 0.0058766600000000, -0.0002192100000000, 0.0013742100000000 ] - [ 0.0042977000000000, -0.0014869300000000, 0.0022572600000000 ] - [ -0.0432583100000000, 0.1174053500000000, 0.0471669700000000 ] - [ 0.0037696200000000, 0.0001796600000000, -0.0125775400000000 ] - [ 0.0028241200000000, -0.0034273000000000, -0.0113199400000000 ] - [ 0.0037760800000000, -0.0001587800000000, -0.0126133200000000 ] - [ -0.0035104900000000, 0.0011822300000000, -0.0150441000000000 ] - [ -0.0035253900000000, 0.0000701400000000, -0.0126837600000000 ] - [ -0.0040821000000000, -0.0008309900000000, -0.0121874700000000 ] - [ -0.0034641000000000, -0.0000709300000000, -0.0126031100000000 ] - [ 0.0038152700000000, 0.0004834300000000, 0.0126455600000000 ] - [ 0.0036959300000000, 0.0004130600000000, 0.0124537100000000 ] - [ 0.0035805100000000, -0.0008176000000000, 0.0125541000000000 ] - [ 0.0037024600000000, -0.0006831900000000, 0.0124324200000000 ] - [ -0.0040459000000000, 0.0005654400000000, 0.0128913100000000 ] - [ -0.0033181900000000, 0.0008816900000000, 0.0144933000000000 ] - [ -0.0028998700000000, -0.0005864800000000, 0.0123753100000000 ] - [ -0.0037643100000000, -0.0004390200000000, 0.0123636900000000 ] - [ 0.0031187700000000, -0.0027693700000000, 0.0149796800000000 ] - [ -0.0018372900000000, -0.0000577400000000, 0.0027902400000000 ] - [ -0.0021314800000000, 0.0001806400000000, 0.0017393300000000 ] - [ -0.0017770800000000, 0.0000565600000000, 0.0027614900000000 ] - [ 0.0019673600000000, 0.0008374600000000, 0.0070195300000000 ] - [ 0.0016068600000000, -0.0000291100000000, 0.0029279000000000 ] - [ 0.0018149300000000, 0.0003528600000000, 0.0021527000000000 ] - [ 0.0016649700000000, 0.0000303600000000, 0.0028497000000000 ] - [ -0.0018508300000000, -0.0000744900000000, -0.0026560700000000 ] - [ -0.0016922600000000, -0.0000989400000000, -0.0025375000000000 ] - [ -0.0016730200000000, 0.0001020100000000, -0.0027098700000000 ] - [ -0.0018101200000000, 0.0001080100000000, -0.0026317000000000 ] - [ 0.0022909300000000, -0.0005044600000000, -0.0033013500000000 ] - [ 0.0000334900000000, 0.0002925700000000, -0.0045197400000000 ] - [ 0.0014046900000000, 0.0002905800000000, -0.0028865300000000 ] - [ 0.0021298400000000, 0.0002057800000000, -0.0025600600000000 ] - [ 0.0014734000000000, -0.0006609200000000, 0.0041026800000000 ] - [ 0.0013275600000000, -0.0000454100000000, 0.0036443000000000 ] - [ 0.0014125700000000, 0.0004441000000000, 0.0037458700000000 ] - [ 0.0016535800000000, 0.0000384800000000, 0.0036959500000000 ] - [ -0.0006803900000000, -0.0005871600000000, 0.0031696300000000 ] - [ -0.0020116400000000, -0.0000829600000000, 0.0035985700000000 ] - [ -0.0022043200000000, 0.0007048600000000, 0.0039293000000000 ] - [ -0.0013758600000000, 0.0000421800000000, 0.0036440800000000 ] - [ -0.0108340200000000, -0.0033244800000000, -0.0047798400000000 ] - [ 0.0015568800000000, -0.0001227900000000, -0.0036863100000000 ] - [ 0.0026331300000000, 0.0003215400000000, -0.0036558500000000 ] - [ 0.0013514900000000, 0.0001301200000000, -0.0036953800000000 ] - [ -0.0016463700000000, -0.0000632400000000, -0.0036671800000000 ] - [ -0.0017649800000000, -0.0000392100000000, -0.0033162100000000 ] - [ -0.0017477400000000, 0.0000605100000000, -0.0036569800000000 ] - [ -0.0011455700000000, 0.0000915200000000, -0.0036432900000000 ] - [ 0.0472826700000000, -0.1356866900000000, -0.0658763700000000 ] - [ -0.0036010300000000, 0.0033088500000000, 0.0057843300000000 ] - [ -0.0040900800000000, 0.0063904700000000, 0.0067680700000000 ] - [ -0.0036115200000000, 0.0036923300000000, 0.0059061900000000 ] - [ 0.0041499200000000, -0.0053354800000000, 0.0070198100000000 ] - [ 0.0034550700000000, -0.0036051600000000, 0.0058593200000000 ] - [ 0.0033602500000000, -0.0027234400000000, 0.0054885900000000 ] - [ 0.0034518900000000, -0.0033857100000000, 0.0058027600000000 ] - [ -0.0027600800000000, -0.0027449400000000, -0.0050453000000000 ] - [ -0.0040630900000000, -0.0027463000000000, -0.0057140600000000 ] - [ -0.0039236400000000, -0.0038034600000000, -0.0063094100000000 ] - [ -0.0034880800000000, -0.0038061800000000, -0.0060318600000000 ] - [ 0.0032003400000000, 0.0036006900000000, -0.0056333400000000 ] - [ 0.0039561300000000, 0.0036799600000000, -0.0058911200000000 ] - [ 0.0035833400000000, 0.0036010300000000, -0.0058844300000000 ] - [ 0.0033308300000000, 0.0036822800000000, -0.0059051300000000 ] - [ 0.0033816000000000, -0.0043168200000000, -0.0060129800000000 ] - [ 0.0041490500000000, -0.0046385600000000, -0.0062264600000000 ] - [ 0.0033344300000000, -0.0029042800000000, -0.0055813500000000 ] - [ 0.0034452600000000, -0.0030532200000000, -0.0056505300000000 ] - [ -0.0032311600000000, 0.0029104000000000, -0.0057666600000000 ] - [ -0.0037830400000000, 0.0029144600000000, -0.0055908600000000 ] - [ -0.0038023300000000, 0.0041174600000000, -0.0062243300000000 ] - [ -0.0034999600000000, 0.0041166800000000, -0.0060540600000000 ] - [ 0.0036526000000000, 0.0040239500000000, 0.0065283100000000 ] - [ 0.0034765900000000, 0.0034954500000000, 0.0058484500000000 ] - [ 0.0037193200000000, 0.0040256600000000, 0.0061805600000000 ] - [ 0.0034314100000000, 0.0034964400000000, 0.0058141100000000 ] - [ -0.0025041000000000, 0.0072194400000000, 0.0047635800000000 ] - [ -0.0035496400000000, -0.0034562900000000, 0.0058310100000000 ] - [ -0.0009284100000000, 0.0088570800000000, 0.0022253000000000 ] - [ -0.0036796000000000, -0.0035699600000000, 0.0058701400000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030073700000000, -0.0011414700000000, -0.0040949200000000 ] - [ -0.0034029700000000, -0.0000686000000000, -0.0037380700000000 ] - [ -0.0031831400000000, 0.0005090400000000, -0.0035552000000000 ] - [ -0.0033941700000000, 0.0000672700000000, -0.0037174200000000 ] - [ 0.0033487400000000, -0.0011810100000000, -0.0043173000000000 ] - [ 0.0032488700000000, -0.0000456000000000, -0.0037649000000000 ] - [ 0.0036086500000000, 0.0012458300000000, -0.0032246900000000 ] - [ 0.0031733500000000, 0.0000504600000000, -0.0037349900000000 ] - [ -0.0042946000000000, -0.0001112100000000, 0.0037583300000000 ] - [ -0.0034733000000000, -0.0018406200000000, 0.0031222600000000 ] - [ -0.0031679200000000, 0.0001776600000000, 0.0036694700000000 ] - [ -0.0035568500000000, 0.0004048100000000, 0.0036491900000000 ] - [ 0.0035418200000000, -0.0001764400000000, 0.0037869700000000 ] - [ 0.0031089900000000, -0.0000567300000000, 0.0037911600000000 ] - [ 0.0031982300000000, 0.0001487100000000, 0.0038038900000000 ] - [ 0.0033531900000000, 0.0000557200000000, 0.0038071300000000 ] - [ -0.0045940800000000, -0.0004484700000000, 0.0006624800000000 ] - [ -0.0059146900000000, -0.0001501500000000, -0.0012124200000000 ] - [ -0.0057418400000000, 0.0006801100000000, -0.0013931500000000 ] - [ -0.0057172300000000, 0.0001459800000000, -0.0011484400000000 ] - [ 0.0055652900000000, -0.0039345600000000, -0.0017064200000000 ] - [ 0.0051504900000000, -0.0001248800000000, -0.0011239600000000 ] - [ 0.0042242300000000, 0.0026180900000000, -0.0019516100000000 ] - [ 0.0056974600000000, 0.0000871400000000, -0.0014065300000000 ] - [ -0.0071785200000000, -0.0007286700000000, 0.0035778700000000 ] - [ -0.0056788000000000, -0.0002809400000000, 0.0013146200000000 ] - [ -0.0052165800000000, 0.0005469800000000, 0.0010582800000000 ] - [ -0.0058069200000000, 0.0002875900000000, 0.0012738900000000 ] - [ 0.0056760000000000, -0.0002524900000000, 0.0012927900000000 ] - [ 0.0063290600000000, -0.0009612600000000, -0.0004422800000000 ] - [ 0.0054504200000000, 0.0002199700000000, 0.0011214700000000 ] - [ 0.0070213800000000, 0.0014917700000000, 0.0002430400000000 ] - [ 0.0484170100000000, -0.1136153200000000, -0.0697156300000000 ] - [ 0.0034595300000000, -0.0001797400000000, -0.0126537300000000 ] - [ 0.0043967400000000, 0.0034207900000000, -0.0139072200000000 ] - [ 0.0034499200000000, 0.0001590300000000, -0.0126176700000000 ] - [ -0.0037174200000000, -0.0011836600000000, -0.0101906500000000 ] - [ -0.0036993300000000, -0.0000709500000000, -0.0125476400000000 ] - [ -0.0031448800000000, 0.0008358200000000, -0.0130432000000000 ] - [ -0.0037606000000000, 0.0000717700000000, -0.0126281400000000 ] - [ 0.0034094000000000, -0.0004833800000000, 0.0125849100000000 ] - [ 0.0035564700000000, -0.0004166000000000, 0.0127797000000000 ] - [ 0.0036459900000000, 0.0008181800000000, 0.0126769200000000 ] - [ 0.0035219500000000, 0.0006874300000000, 0.0127992800000000 ] - [ -0.0031834000000000, -0.0005652000000000, 0.0123344600000000 ] - [ -0.0039048400000000, -0.0008844000000000, 0.0107404300000000 ] - [ -0.0043249200000000, 0.0005874500000000, 0.0128553300000000 ] - [ -0.0034609600000000, 0.0004415700000000, 0.0128676800000000 ] - [ -0.0064787700000000, 0.0026926000000000, -0.0092828400000000 ] - [ -0.0015994000000000, 0.0000578000000000, 0.0028523400000000 ] - [ -0.0012968100000000, -0.0001791300000000, 0.0039150600000000 ] - [ -0.0016592600000000, -0.0000566000000000, 0.0028814900000000 ] - [ 0.0014606700000000, -0.0008316400000000, -0.0013833500000000 ] - [ 0.0018281000000000, 0.0000295800000000, 0.0027155300000000 ] - [ 0.0016213300000000, -0.0003550900000000, 0.0034892700000000 ] - [ 0.0017700000000000, -0.0000308100000000, 0.0027938400000000 ] - [ -0.0015841300000000, 0.0000746300000000, -0.0029868400000000 ] - [ -0.0017462800000000, 0.0000993400000000, -0.0030982500000000 ] - [ -0.0017630100000000, -0.0001021900000000, -0.0029337600000000 ] - [ -0.0016253800000000, -0.0001083900000000, -0.0030123100000000 ] - [ 0.0011408400000000, 0.0005055300000000, -0.0023374800000000 ] - [ 0.0034008600000000, -0.0002876700000000, -0.0011252200000000 ] - [ 0.0020300100000000, -0.0002913400000000, -0.0027571500000000 ] - [ 0.0013059900000000, -0.0002081700000000, -0.0030842900000000 ] - [ 0.0016277600000000, 0.0006552100000000, 0.0032628200000000 ] - [ 0.0018014900000000, 0.0000453600000000, 0.0037002300000000 ] - [ 0.0017179500000000, -0.0004449600000000, 0.0035991900000000 ] - [ 0.0014745700000000, -0.0000384500000000, 0.0036484100000000 ] - [ -0.0024434700000000, 0.0005896500000000, 0.0041756600000000 ] - [ -0.0011182200000000, 0.0000832700000000, 0.0037478700000000 ] - [ -0.0009262300000000, -0.0007066400000000, 0.0034174300000000 ] - [ -0.0017541900000000, -0.0000426100000000, 0.0037019800000000 ] - [ 0.0138934900000000, 0.0032415200000000, -0.0026273000000000 ] - [ 0.0015679200000000, 0.0001228200000000, -0.0036605200000000 ] - [ 0.0004858400000000, -0.0003203200000000, -0.0036947700000000 ] - [ 0.0017778900000000, -0.0001301200000000, -0.0036509500000000 ] - [ -0.0014847000000000, 0.0000635300000000, -0.0036776400000000 ] - [ -0.0013609500000000, 0.0000410100000000, -0.0040303000000000 ] - [ -0.0013832200000000, -0.0000608300000000, -0.0036878900000000 ] - [ -0.0019830300000000, -0.0000936200000000, -0.0037013400000000 ] - [ -0.0521981900000000, 0.1392263600000000, 0.0749790600000000 ] - [ -0.0034295800000000, 0.0037098300000000, 0.0058999200000000 ] - [ -0.0029359100000000, 0.0006208000000000, 0.0049115100000000 ] - [ -0.0034185400000000, 0.0033246000000000, 0.0057775100000000 ] - [ 0.0028789100000000, -0.0016783300000000, 0.0046630500000000 ] - [ 0.0035734300000000, -0.0034114300000000, 0.0058237800000000 ] - [ 0.0036701100000000, -0.0042968100000000, 0.0061966600000000 ] - [ 0.0035772900000000, -0.0036320900000000, 0.0058807100000000 ] - [ -0.0042698500000000, -0.0042729900000000, -0.0066394600000000 ] - [ -0.0029617700000000, -0.0042743900000000, -0.0059684400000000 ] - [ -0.0031047400000000, -0.0032152700000000, -0.0053747900000000 ] - [ -0.0035436300000000, -0.0032180700000000, -0.0056543200000000 ] - [ 0.0038285100000000, 0.0034158000000000, -0.0060502200000000 ] - [ 0.0030727600000000, 0.0033346700000000, -0.0057929400000000 ] - [ 0.0034457100000000, 0.0034163300000000, -0.0057990100000000 ] - [ 0.0036999100000000, 0.0033368400000000, -0.0057802300000000 ] - [ 0.0036471800000000, -0.0026992000000000, -0.0056699500000000 ] - [ 0.0028798600000000, -0.0023766000000000, -0.0054583800000000 ] - [ 0.0036943200000000, -0.0041135700000000, -0.0061024700000000 ] - [ 0.0035853100000000, -0.0039658600000000, -0.0060344200000000 ] - [ -0.0037962800000000, 0.0041082600000000, -0.0059174500000000 ] - [ -0.0032494500000000, 0.0041124800000000, -0.0060960100000000 ] - [ -0.0032277700000000, 0.0028993900000000, -0.0054599600000000 ] - [ -0.0035281600000000, 0.0028983600000000, -0.0056285200000000 ] - [ 0.0033769300000000, 0.0029893800000000, 0.0051536200000000 ] - [ 0.0035518300000000, 0.0035209000000000, 0.0058347500000000 ] - [ 0.0033102500000000, 0.0029913900000000, 0.0055039600000000 ] - [ 0.0035979000000000, 0.0035215200000000, 0.0058696800000000 ] - [ -0.0045143100000000, -0.0143735800000000, 0.0069006100000000 ] - [ -0.0034805300000000, -0.0035609500000000, 0.0058526100000000 ] - [ -0.0061060600000000, -0.0157592700000000, 0.0094609500000000 ] - [ -0.0033509300000000, -0.0034485600000000, 0.0058138900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0039802100000000, 0.0010519200000000, -0.0043868500000000 ] - [ -0.0031350600000000, 0.0000456700000000, -0.0037446000000000 ] - [ -0.0034087000000000, -0.0003413300000000, -0.0037005400000000 ] - [ -0.0031896100000000, -0.0000405300000000, -0.0037508700000000 ] - [ 0.0031281400000000, 0.0003309000000000, -0.0019199900000000 ] - [ 0.0034152500000000, 0.0000139500000000, -0.0037353900000000 ] - [ 0.0031045700000000, -0.0007288800000000, -0.0038808900000000 ] - [ 0.0033985700000000, -0.0000177300000000, -0.0037443500000000 ] - [ -0.0027485200000000, -0.0000076800000000, 0.0037803800000000 ] - [ -0.0032013000000000, 0.0008593800000000, 0.0044630200000000 ] - [ -0.0033128900000000, -0.0000333700000000, 0.0037968800000000 ] - [ -0.0032867500000000, -0.0001529000000000, 0.0038249600000000 ] - [ 0.0030576300000000, 0.0000549500000000, 0.0036067900000000 ] - [ 0.0034815800000000, -0.0000174800000000, 0.0036047000000000 ] - [ 0.0033285500000000, -0.0000441600000000, 0.0036816600000000 ] - [ 0.0033039400000000, 0.0000186100000000, 0.0036554300000000 ] - [ -0.0063986400000000, 0.0003220300000000, -0.0028278200000000 ] - [ -0.0054578300000000, 0.0000270700000000, -0.0013696100000000 ] - [ -0.0056294300000000, -0.0003545500000000, -0.0014314200000000 ] - [ -0.0055253000000000, -0.0000262000000000, -0.0013626700000000 ] - [ 0.0039009800000000, 0.0010860800000000, 0.0006120900000000 ] - [ 0.0060425000000000, -0.0000153700000000, -0.0010851100000000 ] - [ 0.0061246100000000, -0.0011991100000000, -0.0008925400000000 ] - [ 0.0057582900000000, 0.0000127200000000, -0.0010693900000000 ] - [ -0.0045901200000000, 0.0003007600000000, -0.0003121400000000 ] - [ -0.0056176400000000, 0.0000993100000000, 0.0011023000000000 ] - [ -0.0059924700000000, -0.0001316300000000, 0.0011271900000000 ] - [ -0.0055892800000000, -0.0000960200000000, 0.0011702500000000 ] - [ 0.0057501000000000, 0.0000573100000000, 0.0013353200000000 ] - [ 0.0036620000000000, 0.0016487300000000, 0.0045971600000000 ] - [ 0.0058057800000000, -0.0000592500000000, 0.0013452300000000 ] - [ 0.0047925800000000, -0.0004196900000000, 0.0019515100000000 ] - [ -0.0231903100000000, 0.0600651200000000, 0.0393139800000000 ] - [ 0.0037891400000000, 0.0000570400000000, -0.0125783800000000 ] - [ 0.0028994100000000, -0.0009470400000000, -0.0117644800000000 ] - [ 0.0037341900000000, -0.0000460700000000, -0.0125959800000000 ] - [ -0.0033142100000000, 0.0006317000000000, -0.0152673700000000 ] - [ -0.0034801700000000, 0.0000060200000000, -0.0126886400000000 ] - [ -0.0040805700000000, -0.0004764800000000, -0.0125126900000000 ] - [ -0.0034899400000000, -0.0000049500000000, -0.0126315700000000 ] - [ 0.0036339200000000, 0.0002621300000000, 0.0126027800000000 ] - [ 0.0047510400000000, 0.0000314600000000, 0.0126064300000000 ] - [ 0.0036336900000000, -0.0002574900000000, 0.0125814600000000 ] - [ 0.0035454300000000, -0.0005363300000000, 0.0123485200000000 ] - [ -0.0030199600000000, 0.0002838100000000, 0.0128120600000000 ] - [ -0.0036608600000000, 0.0002898900000000, 0.0134048100000000 ] - [ -0.0032342900000000, -0.0002421900000000, 0.0125267500000000 ] - [ -0.0036684000000000, -0.0001968600000000, 0.0125449400000000 ] - [ -0.0029077500000000, 0.0046135300000000, 0.0094606200000000 ] - [ -0.0018239800000000, -0.0000142000000000, 0.0027669100000000 ] - [ -0.0018028800000000, 0.0000137100000000, 0.0025495700000000 ] - [ -0.0017906100000000, 0.0000140200000000, 0.0027622600000000 ] - [ 0.0022699900000000, 0.0018236700000000, 0.0074955400000000 ] - [ 0.0015842300000000, 0.0000028100000000, 0.0029248700000000 ] - [ 0.0017865900000000, 0.0000714800000000, 0.0025551300000000 ] - [ 0.0016417700000000, 0.0000009200000000, 0.0028703800000000 ] - [ -0.0016945900000000, -0.0000310400000000, -0.0026719200000000 ] - [ -0.0018531400000000, -0.0000301400000000, -0.0022771100000000 ] - [ -0.0016681900000000, 0.0000432400000000, -0.0027640500000000 ] - [ -0.0018092400000000, 0.0000607100000000, -0.0025830800000000 ] - [ 0.0018501800000000, -0.0003227600000000, -0.0033534000000000 ] - [ 0.0013728300000000, 0.0000596200000000, -0.0038104500000000 ] - [ 0.0015306700000000, 0.0001457000000000, -0.0029073300000000 ] - [ 0.0019413800000000, 0.0000800800000000, -0.0027563400000000 ] - [ 0.0002235500000000, -0.0010842800000000, 0.0046341900000000 ] - [ 0.0014619800000000, -0.0000257600000000, 0.0036721400000000 ] - [ 0.0015052700000000, 0.0003745200000000, 0.0037487100000000 ] - [ 0.0015315700000000, 0.0000172900000000, 0.0036793900000000 ] - [ -0.0022000000000000, -0.0005722800000000, 0.0037740800000000 ] - [ -0.0016998000000000, -0.0000234900000000, 0.0036369900000000 ] - [ -0.0019069300000000, 0.0003527400000000, 0.0037975100000000 ] - [ -0.0014861900000000, 0.0000155900000000, 0.0036525500000000 ] - [ -0.0051730600000000, -0.0020890500000000, -0.0055582600000000 ] - [ 0.0014558900000000, -0.0000495800000000, -0.0037124800000000 ] - [ 0.0020566300000000, 0.0000625400000000, -0.0037341700000000 ] - [ 0.0014182800000000, 0.0000527500000000, -0.0037049900000000 ] - [ -0.0016948800000000, -0.0000168700000000, -0.0036558000000000 ] - [ -0.0018139000000000, 0.0001153500000000, -0.0032459200000000 ] - [ -0.0017131100000000, 0.0000155100000000, -0.0036612200000000 ] - [ -0.0012011000000000, -0.0000565500000000, -0.0036049400000000 ] - [ 0.0298964100000000, -0.0674432000000000, -0.0523551400000000 ] - [ -0.0036138000000000, 0.0034522900000000, 0.0058172300000000 ] - [ -0.0034092700000000, 0.0044338300000000, 0.0058160100000000 ] - [ -0.0035895300000000, 0.0035741400000000, 0.0058595100000000 ] - [ 0.0040866400000000, -0.0046837200000000, 0.0068080700000000 ] - [ 0.0034339700000000, -0.0035276700000000, 0.0058573600000000 ] - [ 0.0034861300000000, -0.0031564200000000, 0.0057380100000000 ] - [ 0.0034592400000000, -0.0034709300000000, 0.0058380000000000 ] - [ -0.0033280700000000, -0.0033810300000000, -0.0057230000000000 ] - [ -0.0040691400000000, -0.0027158900000000, -0.0057246800000000 ] - [ -0.0036153300000000, -0.0036982500000000, -0.0061204300000000 ] - [ -0.0036467000000000, -0.0039755200000000, -0.0061199500000000 ] - [ 0.0033363600000000, 0.0035522000000000, -0.0057196600000000 ] - [ 0.0037718600000000, 0.0035714800000000, -0.0058279800000000 ] - [ 0.0033862400000000, 0.0033021900000000, -0.0057197000000000 ] - [ 0.0036177300000000, 0.0035598000000000, -0.0058284500000000 ] - [ 0.0033141300000000, -0.0036814700000000, -0.0057334300000000 ] - [ 0.0038856100000000, -0.0038925800000000, -0.0059434600000000 ] - [ 0.0034089000000000, -0.0032501700000000, -0.0057109700000000 ] - [ 0.0035088700000000, -0.0033183700000000, -0.0057359800000000 ] - [ -0.0032585600000000, 0.0032571300000000, -0.0059270500000000 ] - [ -0.0039300300000000, 0.0034332700000000, -0.0059263900000000 ] - [ -0.0036068600000000, 0.0037220700000000, -0.0059862800000000 ] - [ -0.0035009800000000, 0.0038910400000000, -0.0059859000000000 ] - [ 0.0035856000000000, 0.0038481200000000, 0.0065928000000000 ] - [ 0.0034503000000000, 0.0034819300000000, 0.0058472200000000 ] - [ 0.0037479100000000, 0.0041943900000000, 0.0065908100000000 ] - [ 0.0034451400000000, 0.0035170000000000, 0.0058473800000000 ] - [ -0.0027514300000000, -0.0024400700000000, 0.0041363000000000 ] - [ -0.0035869700000000, -0.0034991200000000, 0.0058330700000000 ] - [ 0.0014836900000000, 0.0000987100000000, -0.0014638500000000 ] - [ -0.0036289600000000, -0.0035382700000000, 0.0058478600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0026251400000000, -0.0010490400000000, -0.0031045600000000 ] - [ -0.0034693000000000, -0.0000460100000000, -0.0037327800000000 ] - [ -0.0031926100000000, 0.0003430800000000, -0.0037775000000000 ] - [ -0.0034142700000000, 0.0000407600000000, -0.0037264600000000 ] - [ 0.0034892400000000, -0.0003847000000000, -0.0054667500000000 ] - [ 0.0031866700000000, -0.0000141400000000, -0.0037419600000000 ] - [ 0.0034983500000000, 0.0007317600000000, -0.0035933400000000 ] - [ 0.0032033300000000, 0.0000178900000000, -0.0037330000000000 ] - [ -0.0038574800000000, 0.0000076000000000, 0.0036962600000000 ] - [ -0.0033894900000000, -0.0008549900000000, 0.0030077400000000 ] - [ -0.0032896900000000, 0.0000334200000000, 0.0036797800000000 ] - [ -0.0033165100000000, 0.0001534700000000, 0.0036508900000000 ] - [ 0.0035468300000000, -0.0000553300000000, 0.0038705900000000 ] - [ 0.0031193300000000, 0.0000175200000000, 0.0038738800000000 ] - [ 0.0032745400000000, 0.0000442800000000, 0.0037954900000000 ] - [ 0.0032982000000000, -0.0000187700000000, 0.0038222500000000 ] - [ -0.0049237100000000, -0.0003220400000000, 0.0003449200000000 ] - [ -0.0058693500000000, -0.0000272400000000, -0.0011237700000000 ] - [ -0.0056976100000000, 0.0003564200000000, -0.0010610200000000 ] - [ -0.0058016100000000, 0.0000260600000000, -0.0011309700000000 ] - [ 0.0074517300000000, -0.0010870900000000, -0.0031201500000000 ] - [ 0.0052811000000000, 0.0000156400000000, -0.0014124700000000 ] - [ 0.0051958500000000, 0.0012067500000000, -0.0016065400000000 ] - [ 0.0055660000000000, -0.0000126900000000, -0.0014266800000000 ] - [ -0.0067371900000000, -0.0003004800000000, 0.0028147300000000 ] - [ -0.0057076800000000, -0.0000989400000000, 0.0013933300000000 ] - [ -0.0053300100000000, 0.0001320800000000, 0.0013677400000000 ] - [ -0.0057368300000000, 0.0000961600000000, 0.0013244800000000 ] - [ 0.0055741400000000, -0.0000573100000000, 0.0011575800000000 ] - [ 0.0077653800000000, -0.0017432400000000, -0.0021783500000000 ] - [ 0.0055190100000000, 0.0000594600000000, 0.0011479500000000 ] - [ 0.0065376600000000, 0.0004205300000000, 0.0005374900000000 ] - [ 0.0299048900000000, -0.0588871700000000, -0.0643662600000000 ] - [ 0.0034357000000000, -0.0000568900000000, -0.0126527600000000 ] - [ 0.0043274400000000, 0.0009524600000000, -0.0134638400000000 ] - [ 0.0034904900000000, 0.0000461000000000, -0.0126350400000000 ] - [ -0.0039145100000000, -0.0006357100000000, -0.0099485700000000 ] - [ -0.0037466700000000, -0.0000060800000000, -0.0125418800000000 ] - [ -0.0031426700000000, 0.0004768600000000, -0.0127194300000000 ] - [ -0.0037367200000000, 0.0000049000000000, -0.0125991600000000 ] - [ 0.0035915700000000, -0.0002618500000000, 0.0126269600000000 ] - [ 0.0024622200000000, -0.0000276200000000, 0.0126207200000000 ] - [ 0.0035920200000000, 0.0002569100000000, 0.0126486300000000 ] - [ 0.0036802400000000, 0.0005400800000000, 0.0128841400000000 ] - [ -0.0042094800000000, -0.0002841100000000, 0.0124173600000000 ] - [ -0.0035624200000000, -0.0002927500000000, 0.0118237200000000 ] - [ -0.0039932700000000, 0.0002443000000000, 0.0127039800000000 ] - [ -0.0035574700000000, 0.0001984600000000, 0.0126851400000000 ] - [ -0.0005796200000000, -0.0045226100000000, -0.0038173900000000 ] - [ -0.0016112000000000, 0.0000142700000000, 0.0028753700000000 ] - [ -0.0016319100000000, -0.0000119500000000, 0.0030938200000000 ] - [ -0.0016449900000000, -0.0000139900000000, 0.0028797500000000 ] - [ 0.0011503900000000, -0.0018559300000000, -0.0019044000000000 ] - [ 0.0018526800000000, -0.0000028900000000, 0.0027157300000000 ] - [ 0.0016479500000000, -0.0000715900000000, 0.0030894500000000 ] - [ 0.0017946500000000, -0.0000009100000000, 0.0027710600000000 ] - [ -0.0017421700000000, 0.0000310700000000, -0.0029703300000000 ] - [ -0.0015808700000000, 0.0000298000000000, -0.0033708600000000 ] - [ -0.0017684600000000, -0.0000435200000000, -0.0028774800000000 ] - [ -0.0016256100000000, -0.0000609900000000, -0.0030617700000000 ] - [ 0.0015860300000000, 0.0003230400000000, -0.0022884000000000 ] - [ 0.0020585800000000, -0.0000574100000000, -0.0018285400000000 ] - [ 0.0019063200000000, -0.0001468200000000, -0.0027346600000000 ] - [ 0.0014936500000000, -0.0000810200000000, -0.0028860800000000 ] - [ 0.0029283400000000, 0.0010976400000000, 0.0026942500000000 ] - [ 0.0016719100000000, 0.0000258500000000, 0.0036726900000000 ] - [ 0.0016288200000000, -0.0003769100000000, 0.0035952100000000 ] - [ 0.0016017900000000, -0.0000172900000000, 0.0036655100000000 ] - [ -0.0009267300000000, 0.0005746100000000, 0.0035702300000000 ] - [ -0.0014339800000000, 0.0000238000000000, 0.0037097200000000 ] - [ -0.0012244500000000, -0.0003555300000000, 0.0035475700000000 ] - [ -0.0016459700000000, -0.0000158700000000, 0.0036940000000000 ] - [ 0.0083191300000000, 0.0020649500000000, -0.0017961500000000 ] - [ 0.0016770100000000, 0.0000496300000000, -0.0036342600000000 ] - [ 0.0010711800000000, -0.0000612700000000, -0.0036132400000000 ] - [ 0.0017162400000000, -0.0000527400000000, -0.0036418600000000 ] - [ -0.0014369700000000, 0.0000170600000000, -0.0036895500000000 ] - [ -0.0013151800000000, -0.0001163500000000, -0.0041026700000000 ] - [ -0.0014184300000000, -0.0000156600000000, -0.0036842100000000 ] - [ -0.0019341400000000, 0.0000570200000000, -0.0037412200000000 ] - [ -0.0365520700000000, 0.0733800500000000, 0.0639934400000000 ] - [ -0.0034152400000000, 0.0035672000000000, 0.0058662900000000 ] - [ -0.0036181800000000, 0.0025771200000000, 0.0058631500000000 ] - [ -0.0034398500000000, 0.0034448700000000, 0.0058238400000000 ] - [ 0.0029388900000000, -0.0023263700000000, 0.0048669200000000 ] - [ 0.0035963700000000, -0.0034916300000000, 0.0058256100000000 ] - [ 0.0035433100000000, -0.0038638900000000, 0.0059449700000000 ] - [ 0.0035707400000000, -0.0035479700000000, 0.0058447700000000 ] - [ -0.0036995200000000, -0.0036349400000000, -0.0059577800000000 ] - [ -0.0029552200000000, -0.0043095900000000, -0.0059594900000000 ] - [ -0.0034146000000000, -0.0033200800000000, -0.0055618100000000 ] - [ -0.0033814500000000, -0.0030402100000000, -0.0055613200000000 ] - [ 0.0036941600000000, 0.0034660500000000, -0.0059647900000000 ] - [ 0.0032558400000000, 0.0034461000000000, -0.0058562100000000 ] - [ 0.0036439300000000, 0.0037187600000000, -0.0059649000000000 ] - [ 0.0034121100000000, 0.0034610900000000, -0.0058567400000000 ] - [ 0.0037161500000000, -0.0033378900000000, -0.0059513500000000 ] - [ 0.0031360400000000, -0.0031240700000000, -0.0057417100000000 ] - [ 0.0036211800000000, -0.0037709100000000, -0.0059738300000000 ] - [ 0.0035209200000000, -0.0037015700000000, -0.0059488900000000 ] - [ -0.0037707000000000, 0.0037618300000000, -0.0057536500000000 ] - [ -0.0030962200000000, 0.0035837200000000, -0.0057529600000000 ] - [ -0.0034228800000000, 0.0032959400000000, -0.0056967000000000 ] - [ -0.0035280800000000, 0.0031260400000000, -0.0056963100000000 ] - [ 0.0034436000000000, 0.0031708100000000, 0.0050881500000000 ] - [ 0.0035798900000000, 0.0035369500000000, 0.0058358000000000 ] - [ 0.0032794000000000, 0.0028191700000000, 0.0050861500000000 ] - [ 0.0035851800000000, 0.0035026100000000, 0.0058359300000000 ] - [ -0.0042844400000000, -0.0045772200000000, 0.0075535500000000 ] - [ -0.0034423200000000, -0.0035200900000000, 0.0058501900000000 ] - [ -0.0084709400000000, -0.0071367400000000, 0.0131202800000000 ] - [ -0.0034002100000000, -0.0034813700000000, 0.0058355900000000 ]