# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8bb79ad0-f2e3-484f-ad70-3571092258a3/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 ZnAg2GeO4 / Pc (7) / materials id 15144](https://mdr.nims.go.jp/datasets/7e2474bd-657f-454f-99f0-869b53b94504) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.603893910000000, 0.000000000000000, 0.017628210000000 ] # a - [ 0.000000000000000, 5.462388670000000, 0.000000000000000 ] # b - [ -5.509360360000000, 0.000000000000000, 7.039039700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.405911990000000, 0.700799590000000, 0.213312680000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.405911990000000, 0.299200410000000, 0.713312680000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.717366930000000, 0.200537350000000, 0.555119140000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.717366930000000, 0.799462650000000, 0.055119140000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.851330630000000, 0.362171470000000, 0.271359900000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.036669460000000, 0.830610840000000, 0.463629090000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.851330630000000, 0.637828530000000, 0.771359900000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.036669460000000, 0.169389160000000, 0.963629090000000 ] mass: 15.999400 - symbol: Zn # 9 coordinates: [ 0.008998010000000, 0.179586460000000, 0.502911780000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.008998010000000, 0.820413540000000, 0.002911780000000 ] mass: 65.380000 - symbol: Ge # 11 coordinates: [ 0.753191050000000, 0.324858430000000, 0.750742730000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.753191050000000, 0.675141570000000, 0.250742730000000 ] mass: 72.640000 - symbol: Ag # 13 coordinates: [ 0.460200010000000, 0.811979270000000, 0.477536440000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.460200010000000, 0.188020730000000, 0.977536440000000 ] mass: 107.868200 - symbol: Ag # 15 coordinates: [ 0.268331910000000, 0.698132330000000, 0.773388240000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.268331910000000, 0.301867670000000, 0.273388240000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.178009070278807, 0.000000000000000, 0.139325271246092 ] # a* - [ 0.000000000000000, 0.183070092666987, 0.000000000000000 ] # b* - [ -0.000445796785715, 0.000000000000000, 0.141715914013124 ] # c*unit_cell: lattice: - [ 5.603893910000000, 0.000000000000000, 0.017628210000000 ] # a - [ 0.000000000000000, 5.462388670000000, 0.000000000000000 ] # b - [ -5.509360360000000, 0.000000000000000, 7.039039700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.405911990000000, 0.700799590000000, 0.213312680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.405911990000000, 0.299200410000000, 0.713312680000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.717366930000000, 0.200537350000000, 0.555119140000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.717366930000000, 0.799462650000000, 0.055119140000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.851330630000000, 0.362171470000000, 0.271359900000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.036669460000000, 0.830610840000000, 0.463629090000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.851330630000000, 0.637828530000000, 0.771359900000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.036669460000000, 0.169389160000000, 0.963629090000000 ] mass: 15.999400 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.008998010000000, 0.179586460000000, 0.502911780000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.008998010000000, 0.820413540000000, 0.002911780000000 ] mass: 65.380000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.753191050000000, 0.324858430000000, 0.750742730000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.753191050000000, 0.675141570000000, 0.250742730000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.460200010000000, 0.811979270000000, 0.477536440000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.460200010000000, 0.188020730000000, 0.977536440000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.268331910000000, 0.698132330000000, 0.773388240000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.268331910000000, 0.301867670000000, 0.273388240000000 ] mass: 107.868200 reduced_to: 16supercell: lattice: - [ 11.207787820000000, 0.000000000000000, 0.035256420000000 ] # a - [ 0.000000000000000, 10.924777340000000, 0.000000000000000 ] # b - [ -11.018720719999999, 0.000000000000000, 14.078079400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.202955995000000, 0.350399795000000, 0.106656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.702955995000000, 0.350399795000000, 0.106656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.202955995000000, 0.850399795000000, 0.106656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.702955995000000, 0.850399795000000, 0.106656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.202955995000000, 0.350399795000000, 0.606656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.702955995000000, 0.350399795000000, 0.606656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.202955995000000, 0.850399795000000, 0.606656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.702955995000000, 0.850399795000000, 0.606656340000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.202955995000000, 0.149600205000000, 0.356656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.702955995000000, 0.149600205000000, 0.356656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.202955995000000, 0.649600205000000, 0.356656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.702955995000000, 0.649600205000000, 0.356656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.202955995000000, 0.149600205000000, 0.856656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.702955995000000, 0.149600205000000, 0.856656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.202955995000000, 0.649600205000000, 0.856656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.702955995000000, 0.649600205000000, 0.856656340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.358683465000000, 0.100268675000000, 0.277559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.858683465000000, 0.100268675000000, 0.277559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.358683465000000, 0.600268675000000, 0.277559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.858683465000000, 0.600268675000000, 0.277559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.358683465000000, 0.100268675000000, 0.777559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.858683465000000, 0.100268675000000, 0.777559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.358683465000000, 0.600268675000000, 0.777559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.858683465000000, 0.600268675000000, 0.777559570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.358683465000000, 0.399731325000000, 0.027559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.858683465000000, 0.399731325000000, 0.027559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.358683465000000, 0.899731325000000, 0.027559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.858683465000000, 0.899731325000000, 0.027559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.358683465000000, 0.399731325000000, 0.527559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.858683465000000, 0.399731325000000, 0.527559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.358683465000000, 0.899731325000000, 0.527559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.858683465000000, 0.899731325000000, 0.527559570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.425665315000000, 0.181085735000000, 0.135679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.925665315000000, 0.181085735000000, 0.135679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.425665315000000, 0.681085735000000, 0.135679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.925665315000000, 0.681085735000000, 0.135679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.425665315000000, 0.181085735000000, 0.635679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.925665315000000, 0.181085735000000, 0.635679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.425665315000000, 0.681085735000000, 0.635679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.925665315000000, 0.681085735000000, 0.635679950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.018334730000000, 0.415305420000000, 0.231814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.518334730000000, 0.415305420000000, 0.231814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.018334730000000, 0.915305420000000, 0.231814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.518334730000000, 0.915305420000000, 0.231814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.018334730000000, 0.415305420000000, 0.731814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.518334730000000, 0.415305420000000, 0.731814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.018334730000000, 0.915305420000000, 0.731814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.518334730000000, 0.915305420000000, 0.731814545000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.425665315000000, 0.318914265000000, 0.385679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.925665315000000, 0.318914265000000, 0.385679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.425665315000000, 0.818914265000000, 0.385679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.925665315000000, 0.818914265000000, 0.385679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.425665315000000, 0.318914265000000, 0.885679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.925665315000000, 0.318914265000000, 0.885679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.425665315000000, 0.818914265000000, 0.885679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.925665315000000, 0.818914265000000, 0.885679950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.018334730000000, 0.084694580000000, 0.481814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.518334730000000, 0.084694580000000, 0.481814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.018334730000000, 0.584694580000000, 0.481814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.518334730000000, 0.584694580000000, 0.481814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.018334730000000, 0.084694580000000, 0.981814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.518334730000000, 0.084694580000000, 0.981814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.018334730000000, 0.584694580000000, 0.981814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.518334730000000, 0.584694580000000, 0.981814545000000 ] mass: 15.999400 reduced_to: 57 - symbol: Zn # 65 coordinates: [ 0.004499005000000, 0.089793230000000, 0.251455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.504499005000000, 0.089793230000000, 0.251455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.004499005000000, 0.589793230000000, 0.251455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.504499005000000, 0.589793230000000, 0.251455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.004499005000000, 0.089793230000000, 0.751455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 70 coordinates: [ 0.504499005000000, 0.089793230000000, 0.751455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 71 coordinates: [ 0.004499005000000, 0.589793230000000, 0.751455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 72 coordinates: [ 0.504499005000000, 0.589793230000000, 0.751455890000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 73 coordinates: [ 0.004499005000000, 0.410206770000000, 0.001455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.504499005000000, 0.410206770000000, 0.001455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.004499005000000, 0.910206770000000, 0.001455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.504499005000000, 0.910206770000000, 0.001455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.004499005000000, 0.410206770000000, 0.501455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.504499005000000, 0.410206770000000, 0.501455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.004499005000000, 0.910206770000000, 0.501455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.504499005000000, 0.910206770000000, 0.501455890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Ge # 81 coordinates: [ 0.376595525000000, 0.162429215000000, 0.375371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.876595525000000, 0.162429215000000, 0.375371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.376595525000000, 0.662429215000000, 0.375371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.876595525000000, 0.662429215000000, 0.375371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.376595525000000, 0.162429215000000, 0.875371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 86 coordinates: [ 0.876595525000000, 0.162429215000000, 0.875371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 87 coordinates: [ 0.376595525000000, 0.662429215000000, 0.875371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 88 coordinates: [ 0.876595525000000, 0.662429215000000, 0.875371365000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 89 coordinates: [ 0.376595525000000, 0.337570785000000, 0.125371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.876595525000000, 0.337570785000000, 0.125371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 91 coordinates: [ 0.376595525000000, 0.837570785000000, 0.125371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 92 coordinates: [ 0.876595525000000, 0.837570785000000, 0.125371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 93 coordinates: [ 0.376595525000000, 0.337570785000000, 0.625371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 94 coordinates: [ 0.876595525000000, 0.337570785000000, 0.625371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 95 coordinates: [ 0.376595525000000, 0.837570785000000, 0.625371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 96 coordinates: [ 0.876595525000000, 0.837570785000000, 0.625371365000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ag # 97 coordinates: [ 0.230100005000000, 0.405989635000000, 0.238768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 98 coordinates: [ 0.730100005000000, 0.405989635000000, 0.238768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 99 coordinates: [ 0.230100005000000, 0.905989635000000, 0.238768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 100 coordinates: [ 0.730100005000000, 0.905989635000000, 0.238768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 101 coordinates: [ 0.230100005000000, 0.405989635000000, 0.738768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 102 coordinates: [ 0.730100005000000, 0.405989635000000, 0.738768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 103 coordinates: [ 0.230100005000000, 0.905989635000000, 0.738768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 104 coordinates: [ 0.730100005000000, 0.905989635000000, 0.738768220000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 105 coordinates: [ 0.230100005000000, 0.094010365000000, 0.488768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 106 coordinates: [ 0.730100005000000, 0.094010365000000, 0.488768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 107 coordinates: [ 0.230100005000000, 0.594010365000000, 0.488768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 108 coordinates: [ 0.730100005000000, 0.594010365000000, 0.488768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 109 coordinates: [ 0.230100005000000, 0.094010365000000, 0.988768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 110 coordinates: [ 0.730100005000000, 0.094010365000000, 0.988768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 111 coordinates: [ 0.230100005000000, 0.594010365000000, 0.988768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 112 coordinates: [ 0.730100005000000, 0.594010365000000, 0.988768220000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 113 coordinates: [ 0.134165955000000, 0.349066165000000, 0.386694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 114 coordinates: [ 0.634165955000000, 0.349066165000000, 0.386694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 115 coordinates: [ 0.134165955000000, 0.849066165000000, 0.386694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 116 coordinates: [ 0.634165955000000, 0.849066165000000, 0.386694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 117 coordinates: [ 0.134165955000000, 0.349066165000000, 0.886694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 118 coordinates: [ 0.634165955000000, 0.349066165000000, 0.886694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 119 coordinates: [ 0.134165955000000, 0.849066165000000, 0.886694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 120 coordinates: [ 0.634165955000000, 0.849066165000000, 0.886694120000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 121 coordinates: [ 0.134165955000000, 0.150933835000000, 0.136694120000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 122 coordinates: [ 0.634165955000000, 0.150933835000000, 0.136694120000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 123 coordinates: [ 0.134165955000000, 0.650933835000000, 0.136694120000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 124 coordinates: [ 0.634165955000000, 0.650933835000000, 0.136694120000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 125 coordinates: [ 0.134165955000000, 0.150933835000000, 0.636694120000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 126 coordinates: [ 0.634165955000000, 0.150933835000000, 0.636694120000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 127 coordinates: [ 0.134165955000000, 0.650933835000000, 0.636694120000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 128 coordinates: [ 0.634165955000000, 0.650933835000000, 0.636694120000000 ] mass: 107.868200 reduced_to: 121born_effective_charge:- # 1 (O) - [ -3.129127330000000, 0.183998510000000, -0.124463470000000 ] - [ 0.464108580000000, -1.442479730000000, 0.153647970000000 ] - [ -0.021904250000000, -0.082933610000000, -2.290957010000000 ]- # 2 (O) - [ -3.129127330000000, -0.183998510000000, -0.124463470000000 ] - [ -0.464108580000000, -1.442479730000000, -0.153647970000000 ] - [ -0.021904250000000, 0.082933610000000, -2.290957010000000 ]- # 3 (O) - [ -2.338594010000000, 0.183104460000000, 0.109599680000000 ] - [ 0.364442790000000, -1.649768030000000, -0.099273220000000 ] - [ 0.522216310000000, -0.279831120000000, -2.630231770000000 ]- # 4 (O) - [ -2.338594010000000, -0.183104460000000, 0.109599680000000 ] - [ -0.364442790000000, -1.649768030000000, 0.099273220000000 ] - [ 0.522216310000000, 0.279831120000000, -2.630231770000000 ]- # 5 (O) - [ -1.897615230000000, 0.020527060000000, -0.144816740000000 ] - [ 0.112404580000000, -2.414721120000000, 0.045106370000000 ] - [ 0.045641680000000, 0.339265890000000, -1.931132040000000 ]- # 6 (O) - [ -1.914508450000000, -0.102493820000000, 0.139620820000000 ] - [ -0.106718330000000, -2.084384640000000, -0.161701980000000 ] - [ -0.300087240000000, -0.651207520000000, -2.598776380000000 ]- # 7 (O) - [ -1.897615230000000, -0.020527060000000, -0.144816740000000 ] - [ -0.112404580000000, -2.414721120000000, -0.045106370000000 ] - [ 0.045641680000000, -0.339265890000000, -1.931132040000000 ]- # 8 (O) - [ -1.914508450000000, 0.102493820000000, 0.139620820000000 ] - [ 0.106718330000000, -2.084384640000000, 0.161701980000000 ] - [ -0.300087240000000, 0.651207520000000, -2.598776380000000 ]- # 9 (Zn) - [ 2.418845590000000, 0.068780650000000, -0.030073190000000 ] - [ -0.107367720000000, 2.495216670000000, -0.091403230000000 ] - [ 0.019458510000000, 0.027443310000000, 2.440223540000000 ]- # 10 (Zn) - [ 2.418845590000000, -0.068780650000000, -0.030073190000000 ] - [ 0.107367720000000, 2.495216670000000, 0.091403230000000 ] - [ 0.019458510000000, -0.027443310000000, 2.440223540000000 ]- # 11 (Ge) - [ 3.087141070000000, -0.027531810000000, 0.410352820000000 ] - [ 0.355137410000000, 2.811554710000000, -0.205169040000000 ] - [ -0.298989830000000, -0.056956040000000, 3.100761440000000 ]- # 12 (Ge) - [ 3.087141070000000, 0.027531810000000, 0.410352820000000 ] - [ -0.355137410000000, 2.811554710000000, 0.205169040000000 ] - [ -0.298989830000000, 0.056956040000000, 3.100761440000000 ]- # 13 (Ag) - [ 2.065425360000000, -0.213693970000000, -0.133434540000000 ] - [ -0.080598300000000, 1.226982850000000, -0.326140330000000 ] - [ -0.004549460000000, 0.226710630000000, 1.871963710000000 ]- # 14 (Ag) - [ 2.065425360000000, 0.213693970000000, -0.133434540000000 ] - [ 0.080598300000000, 1.226982850000000, 0.326140330000000 ] - [ -0.004549460000000, -0.226710630000000, 1.871963710000000 ]- # 15 (Ag) - [ 1.708433010000000, 0.133036380000000, -0.226785370000000 ] - [ 0.263370220000000, 1.057599300000000, -0.245972110000000 ] - [ 0.038214290000000, 0.114042640000000, 2.038148520000000 ]- # 16 (Ag) - [ 1.708433010000000, -0.133036380000000, -0.226785370000000 ] - [ -0.263370220000000, 1.057599300000000, 0.245972110000000 ] - [ 0.038214290000000, -0.114042640000000, 2.038148520000000 ]dielectric_constant: - [ 15.069856890000001, 0.000000000000000, -3.313076930000000 ] - [ 0.000000000000000, 11.922521910000000, 0.000000000000000 ] - [ -3.312279510000000, 0.000000000000000, 16.446404489999999 ]displacements:- atom: 1 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ -0.2539859400000000, 0.0327338100000000, -0.0523399700000000 ] - [ 0.0042012500000000, -0.0011919900000000, 0.0021568000000000 ] - [ -0.0019387000000000, -0.0012080100000000, 0.0016967100000000 ] - [ 0.0002010700000000, -0.0012451900000000, 0.0018091000000000 ] - [ -0.0002679900000000, -0.0011619400000000, 0.0018688700000000 ] - [ -0.0011458400000000, -0.0012209300000000, 0.0017982800000000 ] - [ -0.0003706700000000, -0.0012116700000000, 0.0017927200000000 ] - [ -0.0008795400000000, -0.0011523300000000, 0.0017428300000000 ] - [ -0.0005205800000000, 0.0014111400000000, 0.0012131800000000 ] - [ -0.0001065700000000, 0.0006211600000000, 0.0030664800000000 ] - [ -0.0004926500000000, 0.0009962500000000, 0.0014070700000000 ] - [ -0.0002182900000000, 0.0019897300000000, 0.0025106500000000 ] - [ -0.0005274700000000, 0.0008577500000000, 0.0010676000000000 ] - [ -0.0000956300000000, 0.0015430400000000, 0.0020311600000000 ] - [ -0.0004955700000000, 0.0015270600000000, 0.0011999800000000 ] - [ -0.0002139100000000, 0.0009408700000000, 0.0023103600000000 ] - [ -0.0051082200000000, 0.0005144600000000, -0.0004843900000000 ] - [ -0.0020637000000000, -0.0004476300000000, 0.0010869600000000 ] - [ -0.0049740900000000, -0.0018525400000000, -0.0009571700000000 ] - [ -0.0021382200000000, -0.0000156700000000, 0.0009500900000000 ] - [ -0.0028316900000000, -0.0004798500000000, 0.0003522200000000 ] - [ -0.0038027100000000, 0.0002706000000000, 0.0015495200000000 ] - [ -0.0029075200000000, -0.0002354000000000, 0.0005707300000000 ] - [ -0.0036767100000000, -0.0002643100000000, 0.0015327400000000 ] - [ 0.0141483800000000, 0.0042019600000000, -0.0083250700000000 ] - [ 0.0068514800000000, -0.0002503500000000, 0.0023312900000000 ] - [ -0.0034025500000000, -0.0003303700000000, 0.0007110400000000 ] - [ -0.0028687400000000, 0.0003014000000000, 0.0009521300000000 ] - [ -0.0029506300000000, 0.0003101300000000, 0.0008768600000000 ] - [ -0.0034818700000000, 0.0001470800000000, 0.0013245700000000 ] - [ -0.0031318000000000, 0.0002337700000000, 0.0007754100000000 ] - [ -0.0034039000000000, 0.0001290100000000, 0.0009906100000000 ] - [ 0.0092753100000000, -0.0099215100000000, 0.0031795000000000 ] - [ 0.0014869200000000, 0.0036361500000000, -0.0002084100000000 ] - [ -0.0024065800000000, 0.0039489200000000, 0.0000039200000000 ] - [ -0.0010678100000000, 0.0024548000000000, -0.0000480300000000 ] - [ -0.0014765900000000, 0.0030184000000000, 0.0001086900000000 ] - [ -0.0020021700000000, 0.0029412200000000, 0.0001019700000000 ] - [ -0.0015557800000000, 0.0030065700000000, 0.0001313600000000 ] - [ -0.0019212300000000, 0.0030032500000000, 0.0001018600000000 ] - [ 0.0038106200000000, -0.0005656400000000, -0.0001697200000000 ] - [ 0.0095747700000000, 0.0058012800000000, 0.0135666900000000 ] - [ -0.0012579600000000, 0.0003013900000000, 0.0008523000000000 ] - [ -0.0022036200000000, -0.0008438500000000, 0.0013350100000000 ] - [ -0.0021806700000000, 0.0000993900000000, 0.0008747600000000 ] - [ -0.0013322400000000, 0.0003080500000000, 0.0012141500000000 ] - [ -0.0020312900000000, 0.0001086600000000, 0.0010230200000000 ] - [ -0.0015286100000000, 0.0001999300000000, 0.0011770900000000 ] - [ -0.0021689400000000, -0.0035157400000000, -0.0013112100000000 ] - [ -0.0007134300000000, -0.0032827700000000, 0.0007900000000000 ] - [ -0.0018537700000000, -0.0035464500000000, -0.0002742400000000 ] - [ -0.0014571900000000, -0.0028850400000000, 0.0001573600000000 ] - [ 0.0000537000000000, -0.0036317000000000, -0.0011799000000000 ] - [ -0.0023717800000000, -0.0021379300000000, 0.0053215500000000 ] - [ -0.0014678300000000, -0.0028033100000000, -0.0001065100000000 ] - [ -0.0020852000000000, -0.0037957200000000, 0.0005319100000000 ] - [ -0.0014188700000000, -0.0004340900000000, 0.0014508200000000 ] - [ -0.0020184300000000, -0.0000763100000000, 0.0008151500000000 ] - [ -0.0015010300000000, -0.0001626800000000, 0.0012439100000000 ] - [ -0.0019499000000000, -0.0000971400000000, 0.0006679300000000 ] - [ -0.0028238200000000, 0.0012759500000000, 0.0027867200000000 ] - [ -0.0007996600000000, -0.0005714200000000, 0.0003766700000000 ] - [ -0.0023143900000000, -0.0040878500000000, 0.0046597500000000 ] - [ -0.0000350600000000, 0.0011829000000000, 0.0004352400000000 ] - [ -0.0001690800000000, -0.0012794800000000, -0.0002435400000000 ] - [ 0.0034071400000000, 0.0019230300000000, -0.0050402400000000 ] - [ -0.0000336600000000, 0.0006002400000000, -0.0006215300000000 ] - [ 0.0034096500000000, -0.0048537200000000, -0.0026270900000000 ] - [ 0.0017294300000000, -0.0005496600000000, -0.0010335300000000 ] - [ 0.0004297200000000, -0.0007678500000000, -0.0014862900000000 ] - [ 0.0015887100000000, -0.0008208100000000, -0.0010605500000000 ] - [ 0.0005244600000000, -0.0007262000000000, -0.0015893200000000 ] - [ 0.0218499300000000, -0.0115071300000000, 0.0277422900000000 ] - [ -0.0058068400000000, 0.0002062800000000, -0.0001544500000000 ] - [ 0.0011505800000000, 0.0002804000000000, -0.0013551400000000 ] - [ 0.0005701800000000, 0.0010943100000000, -0.0012457400000000 ] - [ 0.0007524600000000, 0.0005579500000000, -0.0016735800000000 ] - [ 0.0010425200000000, 0.0008665100000000, -0.0010852800000000 ] - [ 0.0009366800000000, 0.0008447800000000, -0.0014483200000000 ] - [ 0.0010115200000000, 0.0007148600000000, -0.0011542800000000 ] - [ 0.0013580000000000, 0.0018738900000000, 0.0033806100000000 ] - [ 0.0002769100000000, 0.0027763700000000, 0.0017656100000000 ] - [ 0.0006091800000000, 0.0027578100000000, 0.0034362100000000 ] - [ 0.0004379700000000, 0.0021075500000000, 0.0020240100000000 ] - [ 0.0007073900000000, 0.0030258100000000, 0.0030861600000000 ] - [ 0.0010185200000000, 0.0007992400000000, 0.0014506500000000 ] - [ 0.0008684200000000, 0.0019072000000000, 0.0031914400000000 ] - [ 0.0009210100000000, 0.0029836000000000, 0.0005463100000000 ] - [ 0.1745042900000000, -0.0152007100000000, 0.0274633300000000 ] - [ -0.0037657500000000, -0.0037064700000000, 0.0033764800000000 ] - [ 0.0029052000000000, -0.0024611200000000, 0.0026945900000000 ] - [ 0.0000989500000000, -0.0019689100000000, 0.0023003600000000 ] - [ 0.0007857900000000, -0.0023973500000000, 0.0022103800000000 ] - [ 0.0019901700000000, -0.0021985400000000, 0.0021733200000000 ] - [ 0.0008507300000000, -0.0023649200000000, 0.0023071300000000 ] - [ 0.0016022400000000, -0.0023825900000000, 0.0023178500000000 ] - [ 0.0073748600000000, -0.0029471600000000, -0.0169443800000000 ] - [ -0.0014562600000000, -0.0002759900000000, -0.0051503300000000 ] - [ 0.0019394600000000, -0.0007004600000000, -0.0044460600000000 ] - [ 0.0017439700000000, -0.0003672400000000, -0.0045909000000000 ] - [ 0.0018250300000000, -0.0005322100000000, -0.0043970000000000 ] - [ 0.0017993900000000, -0.0000640300000000, -0.0051850700000000 ] - [ 0.0019563300000000, -0.0003648000000000, -0.0045554700000000 ] - [ 0.0018151500000000, -0.0004227800000000, -0.0048381700000000 ] - [ 0.0015564100000000, 0.0003375400000000, -0.0045357100000000 ] - [ 0.0023606200000000, 0.0006123100000000, -0.0049572100000000 ] - [ 0.0016314700000000, 0.0003515400000000, -0.0045928600000000 ] - [ 0.0022909000000000, 0.0003971300000000, -0.0047926100000000 ] - [ 0.0034108100000000, 0.0011071600000000, -0.0029492600000000 ] - [ 0.0010487600000000, 0.0001132800000000, -0.0050659500000000 ] - [ 0.0041766800000000, -0.0011662300000000, -0.0041953200000000 ] - [ 0.0007011400000000, 0.0012307700000000, -0.0050573500000000 ] - [ 0.0023984500000000, -0.0006818700000000, 0.0006279900000000 ] - [ 0.0046277900000000, 0.0005271100000000, -0.0021641700000000 ] - [ 0.0030628000000000, -0.0002463500000000, 0.0000198200000000 ] - [ 0.0037079900000000, -0.0001510100000000, -0.0003908800000000 ] - [ 0.0057906800000000, 0.0008115100000000, 0.0020637600000000 ] - [ 0.0019289300000000, -0.0008666000000000, -0.0012159200000000 ] - [ 0.0037860000000000, -0.0001635900000000, 0.0001099700000000 ] - [ 0.0029509300000000, -0.0002184400000000, -0.0002749800000000 ] - [ 0.0046828600000000, 0.0045441600000000, -0.0006316800000000 ] - [ 0.0000711500000000, 0.0006470100000000, 0.0000794800000000 ] - [ 0.0036456500000000, -0.0000655300000000, 0.0002375600000000 ] - [ 0.0029059400000000, 0.0000085100000000, -0.0003710400000000 ] - [ 0.0033081500000000, 0.0001816600000000, -0.0001102900000000 ] - [ 0.0032389800000000, 0.0002919700000000, -0.0002202600000000 ] - [ 0.0032893000000000, 0.0001852200000000, -0.0001146500000000 ] - [ 0.0032093400000000, 0.0003642800000000, -0.0002176400000000 ]- atom: 1 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ 0.2415131600000000, -0.0344727400000000, 0.0544745900000000 ] - [ -0.0054896400000000, -0.0011620100000000, 0.0013318700000000 ] - [ 0.0006447400000000, -0.0011383500000000, 0.0017852900000000 ] - [ -0.0014743500000000, -0.0011026600000000, 0.0016739600000000 ] - [ -0.0010098300000000, -0.0011857600000000, 0.0016163800000000 ] - [ -0.0001412400000000, -0.0011265700000000, 0.0016821900000000 ] - [ -0.0009119700000000, -0.0011359200000000, 0.0016912000000000 ] - [ -0.0004087700000000, -0.0011942900000000, 0.0017403400000000 ] - [ -0.0007503600000000, 0.0009406700000000, 0.0022700500000000 ] - [ -0.0011774700000000, 0.0017238600000000, 0.0004263300000000 ] - [ -0.0007802900000000, 0.0013456900000000, 0.0020738100000000 ] - [ -0.0010635000000000, 0.0003670700000000, 0.0009820600000000 ] - [ -0.0007593700000000, 0.0014867700000000, 0.0024135300000000 ] - [ -0.0011688700000000, 0.0008092900000000, 0.0014557000000000 ] - [ -0.0007862500000000, 0.0008265500000000, 0.0022774000000000 ] - [ -0.0010609600000000, 0.0014066900000000, 0.0011759100000000 ] - [ -0.0014613800000000, -0.0009491800000000, 0.0021061100000000 ] - [ -0.0044864200000000, -0.0000038100000000, 0.0005710700000000 ] - [ -0.0015944500000000, 0.0013697000000000, 0.0026029800000000 ] - [ -0.0044082400000000, -0.0004338100000000, 0.0007064700000000 ] - [ -0.0037197700000000, 0.0000263700000000, 0.0013014000000000 ] - [ -0.0027559000000000, -0.0007132600000000, 0.0001239200000000 ] - [ -0.0036426600000000, -0.0002165600000000, 0.0010803200000000 ] - [ -0.0028811000000000, -0.0001893300000000, 0.0001279600000000 ] - [ -0.0202859200000000, -0.0036299000000000, 0.0097103900000000 ] - [ -0.0135264000000000, 0.0007223100000000, -0.0007154900000000 ] - [ -0.0031566100000000, 0.0007784800000000, 0.0009423400000000 ] - [ -0.0036790300000000, 0.0001520700000000, 0.0007059400000000 ] - [ -0.0036001400000000, 0.0001396700000000, 0.0007734300000000 ] - [ -0.0030792000000000, 0.0003002400000000, 0.0003351500000000 ] - [ -0.0034171900000000, 0.0002205500000000, 0.0008796500000000 ] - [ -0.0031507900000000, 0.0003247000000000, 0.0006665200000000 ] - [ -0.0125503400000000, 0.0155991100000000, -0.0030190200000000 ] - [ -0.0049703200000000, 0.0023500400000000, 0.0003116900000000 ] - [ -0.0010880800000000, 0.0020562600000000, 0.0000901400000000 ] - [ -0.0024089800000000, 0.0035417300000000, 0.0001474500000000 ] - [ -0.0020048300000000, 0.0029776100000000, -0.0000130000000000 ] - [ -0.0014870700000000, 0.0030551900000000, -0.0000051000000000 ] - [ -0.0019260300000000, 0.0029845600000000, -0.0000338000000000 ] - [ -0.0015667000000000, 0.0029930300000000, -0.0000055700000000 ] - [ -0.0074001200000000, 0.0009091100000000, 0.0023544200000000 ] - [ -0.0129278300000000, -0.0053258000000000, -0.0110854500000000 ] - [ -0.0022920900000000, 0.0000442800000000, 0.0013174200000000 ] - [ -0.0013608300000000, 0.0011814700000000, 0.0008357400000000 ] - [ -0.0013836400000000, 0.0002397800000000, 0.0012926000000000 ] - [ -0.0022191600000000, 0.0000348000000000, 0.0009589300000000 ] - [ -0.0015293900000000, 0.0002339600000000, 0.0011486600000000 ] - [ -0.0020250200000000, 0.0001435100000000, 0.0009949500000000 ] - [ -0.0013334800000000, -0.0024515600000000, 0.0013678800000000 ] - [ -0.0027663600000000, -0.0027141000000000, -0.0006888100000000 ] - [ -0.0016336000000000, -0.0024482000000000, 0.0003663200000000 ] - [ -0.0020235400000000, -0.0031039900000000, -0.0000561200000000 ] - [ -0.0035254500000000, -0.0023682300000000, 0.0012623600000000 ] - [ -0.0011034200000000, -0.0038136100000000, -0.0051642100000000 ] - [ -0.0020146200000000, -0.0031880700000000, 0.0002020700000000 ] - [ -0.0014003400000000, -0.0022007700000000, -0.0004301800000000 ] - [ -0.0021370100000000, 0.0000897300000000, 0.0007220600000000 ] - [ -0.0015368600000000, -0.0002559100000000, 0.0013404200000000 ] - [ -0.0020540300000000, -0.0001804900000000, 0.0009318900000000 ] - [ -0.0016098100000000, -0.0002474600000000, 0.0014973700000000 ] - [ -0.0007362900000000, -0.0015993400000000, -0.0005902000000000 ] - [ -0.0027526300000000, 0.0002272600000000, 0.0017945100000000 ] - [ -0.0012358400000000, 0.0036878600000000, -0.0024656700000000 ] - [ -0.0035085700000000, -0.0015125400000000, 0.0017303200000000 ] - [ 0.0021556700000000, -0.0001417200000000, -0.0023735600000000 ] - [ -0.0013726800000000, -0.0033308900000000, 0.0023909600000000 ] - [ 0.0020184700000000, -0.0020173700000000, -0.0019976500000000 ] - [ -0.0013766300000000, 0.0034067700000000, 0.0000060300000000 ] - [ 0.0002793000000000, -0.0008699500000000, -0.0015829700000000 ] - [ 0.0015644100000000, -0.0006533000000000, -0.0011326500000000 ] - [ 0.0004180900000000, -0.0005970100000000, -0.0015537600000000 ] - [ 0.0014700500000000, -0.0006918000000000, -0.0010275500000000 ] - [ -0.0202824600000000, 0.0134156500000000, -0.0314979400000000 ] - [ 0.0077558400000000, 0.0012111400000000, -0.0024591800000000 ] - [ 0.0008472400000000, 0.0011208800000000, -0.0012610100000000 ] - [ 0.0014292700000000, 0.0003202300000000, -0.0013685200000000 ] - [ 0.0012477800000000, 0.0008584100000000, -0.0009461800000000 ] - [ 0.0009569300000000, 0.0005554800000000, -0.0015156000000000 ] - [ 0.0010639400000000, 0.0005696300000000, -0.0011701400000000 ] - [ 0.0009869800000000, 0.0006956300000000, -0.0014581100000000 ] - [ 0.0010234000000000, 0.0028344600000000, 0.0014014300000000 ] - [ 0.0021219100000000, 0.0019519800000000, 0.0029946000000000 ] - [ 0.0017812900000000, 0.0019866800000000, 0.0013484600000000 ] - [ 0.0019573800000000, 0.0026162700000000, 0.0027340200000000 ] - [ 0.0016922800000000, 0.0017082800000000, 0.0016808800000000 ] - [ 0.0013635000000000, 0.0039020300000000, 0.0032942300000000 ] - [ 0.0015310200000000, 0.0028131200000000, 0.0015797900000000 ] - [ 0.0014735800000000, 0.0017583100000000, 0.0041839800000000 ] - [ -0.1610745700000000, 0.0094049400000000, -0.0206580400000000 ] - [ 0.0061435700000000, -0.0010160200000000, 0.0013699100000000 ] - [ -0.0004857200000000, -0.0022660400000000, 0.0020716200000000 ] - [ 0.0022909100000000, -0.0027578700000000, 0.0024602700000000 ] - [ 0.0016075900000000, -0.0023327300000000, 0.0025533600000000 ] - [ 0.0004197200000000, -0.0025267900000000, 0.0025909700000000 ] - [ 0.0015470100000000, -0.0023615100000000, 0.0024552500000000 ] - [ 0.0008058600000000, -0.0023450500000000, 0.0024452400000000 ] - [ -0.0035217600000000, 0.0022257600000000, 0.0080336800000000 ] - [ 0.0053079600000000, -0.0005519900000000, -0.0041251700000000 ] - [ 0.0019352600000000, -0.0001325400000000, -0.0048258000000000 ] - [ 0.0021235200000000, -0.0004621700000000, -0.0046877200000000 ] - [ 0.0020497100000000, -0.0002995900000000, -0.0048789900000000 ] - [ 0.0020671700000000, -0.0007583600000000, -0.0041019300000000 ] - [ 0.0019175700000000, -0.0004660400000000, -0.0047224100000000 ] - [ 0.0020547300000000, -0.0004093300000000, -0.0044441500000000 ] - [ 0.0023144400000000, 0.0004919700000000, -0.0047430100000000 ] - [ 0.0015161100000000, 0.0002201300000000, -0.0043250400000000 ] - [ 0.0022365600000000, 0.0004805200000000, -0.0046840000000000 ] - [ 0.0015868900000000, 0.0004364300000000, -0.0044874500000000 ] - [ 0.0004859700000000, -0.0002714800000000, -0.0063185100000000 ] - [ 0.0028159900000000, 0.0007171200000000, -0.0042112100000000 ] - [ -0.0002797000000000, 0.0019782600000000, -0.0050773900000000 ] - [ 0.0031638800000000, -0.0004061800000000, -0.0042192800000000 ] - [ 0.0041985600000000, 0.0001957200000000, -0.0009085800000000 ] - [ 0.0020001500000000, -0.0010023600000000, 0.0018637500000000 ] - [ 0.0035345800000000, -0.0002428500000000, -0.0002944100000000 ] - [ 0.0028994600000000, -0.0003409500000000, 0.0001133900000000 ] - [ 0.0008473200000000, -0.0012854200000000, -0.0023136200000000 ] - [ 0.0046685300000000, 0.0003809600000000, 0.0009460000000000 ] - [ 0.0028225400000000, -0.0003272800000000, -0.0003854700000000 ] - [ 0.0036478600000000, -0.0002708100000000, -0.0000018600000000 ] - [ 0.0019014000000000, -0.0041666000000000, 0.0003612500000000 ] - [ 0.0065141400000000, -0.0001608400000000, -0.0003588900000000 ] - [ 0.0029544500000000, 0.0005646100000000, -0.0005136200000000 ] - [ 0.0036941000000000, 0.0004779100000000, 0.0000935400000000 ] - [ 0.0032960900000000, 0.0003075000000000, -0.0001657400000000 ] - [ 0.0033586500000000, 0.0001999100000000, -0.0000544800000000 ] - [ 0.0033151200000000, 0.0003030800000000, -0.0001623700000000 ] - [ 0.0033942200000000, 0.0001273400000000, -0.0000575300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0334784000000000, -0.0397946300000000, 0.0237872100000000 ] - [ -0.0006580600000000, -0.0018968100000000, 0.0019772800000000 ] - [ -0.0006740400000000, 0.0001677000000000, 0.0017923800000000 ] - [ -0.0007100700000000, -0.0008415800000000, 0.0017786700000000 ] - [ -0.0006285800000000, -0.0012599000000000, 0.0017485700000000 ] - [ -0.0006873700000000, -0.0014129500000000, 0.0017573500000000 ] - [ -0.0006778800000000, -0.0010846800000000, 0.0017389800000000 ] - [ -0.0006193500000000, -0.0009512900000000, 0.0017291000000000 ] - [ -0.0003228300000000, 0.0008714300000000, 0.0013226800000000 ] - [ -0.0010031100000000, 0.0007918600000000, 0.0008611600000000 ] - [ -0.0009899000000000, 0.0013126500000000, 0.0019698000000000 ] - [ -0.0004078400000000, 0.0013859700000000, 0.0019613000000000 ] - [ -0.0008757200000000, 0.0008713600000000, 0.0020711300000000 ] - [ -0.0000901500000000, 0.0007921000000000, 0.0021335100000000 ] - [ -0.0004661700000000, 0.0013118600000000, 0.0016351700000000 ] - [ -0.0014527500000000, 0.0013883900000000, 0.0011393700000000 ] - [ -0.0033984900000000, 0.0010684300000000, -0.0034978700000000 ] - [ -0.0035506800000000, -0.0001273200000000, 0.0002685500000000 ] - [ -0.0032246100000000, 0.0018206300000000, 0.0028230000000000 ] - [ -0.0033058800000000, -0.0001091800000000, 0.0008968700000000 ] - [ -0.0033006300000000, -0.0002735900000000, 0.0010412200000000 ] - [ -0.0033555100000000, -0.0003201200000000, 0.0016908800000000 ] - [ -0.0033280400000000, -0.0002105200000000, 0.0007596200000000 ] - [ -0.0031977700000000, -0.0002253700000000, -0.0000548100000000 ] - [ 0.0004338900000000, -0.0022169100000000, -0.0002657600000000 ] - [ -0.0053080400000000, -0.0004338600000000, 0.0004060500000000 ] - [ -0.0032862600000000, 0.0011032700000000, 0.0007623500000000 ] - [ -0.0029686600000000, 0.0008231400000000, 0.0009233200000000 ] - [ -0.0033685800000000, 0.0000662700000000, 0.0007740000000000 ] - [ -0.0033395100000000, 0.0000682600000000, 0.0008999500000000 ] - [ -0.0032475100000000, 0.0003782300000000, 0.0008611000000000 ] - [ -0.0032548100000000, 0.0003734900000000, 0.0008041000000000 ] - [ -0.0135320100000000, 0.0083650500000000, -0.0023113800000000 ] - [ 0.0000593300000000, 0.0024477200000000, 0.0000004600000000 ] - [ -0.0013260700000000, 0.0042514100000000, 0.0002126500000000 ] - [ -0.0022165700000000, 0.0035273500000000, 0.0000700900000000 ] - [ -0.0016421700000000, 0.0028482400000000, 0.0000852200000000 ] - [ -0.0017940600000000, 0.0028324900000000, 0.0000815800000000 ] - [ -0.0018456200000000, 0.0031261400000000, -0.0000490300000000 ] - [ -0.0016873400000000, 0.0031420900000000, 0.0000050300000000 ] - [ -0.0031855100000000, -0.0002313000000000, 0.0017156400000000 ] - [ 0.0024014000000000, -0.0027616000000000, 0.0037585600000000 ] - [ -0.0014618500000000, 0.0007470000000000, 0.0010292400000000 ] - [ -0.0017938600000000, 0.0013938400000000, 0.0011606300000000 ] - [ -0.0017914300000000, 0.0000220500000000, 0.0009706700000000 ] - [ -0.0017991200000000, -0.0000130500000000, 0.0009886800000000 ] - [ -0.0017652200000000, 0.0003318800000000, 0.0011621700000000 ] - [ -0.0017918100000000, 0.0003312600000000, 0.0011084400000000 ] - [ -0.0022170300000000, -0.0035020900000000, 0.0000148800000000 ] - [ -0.0017385600000000, -0.0034288800000000, 0.0001484200000000 ] - [ -0.0018144700000000, -0.0020823100000000, 0.0003559200000000 ] - [ -0.0017060000000000, -0.0027790500000000, 0.0000154600000000 ] - [ -0.0016357800000000, -0.0034950100000000, -0.0002560100000000 ] - [ -0.0019101400000000, -0.0044054000000000, 0.0001213300000000 ] - [ -0.0017306200000000, -0.0027373200000000, 0.0001422200000000 ] - [ -0.0016907200000000, -0.0011675200000000, -0.0003222500000000 ] - [ -0.0018498300000000, -0.0001228700000000, 0.0008523000000000 ] - [ -0.0016559600000000, -0.0000225200000000, 0.0003127400000000 ] - [ -0.0017553100000000, -0.0002020400000000, 0.0011584000000000 ] - [ -0.0018716900000000, -0.0002784300000000, 0.0015406100000000 ] - [ -0.0015600400000000, 0.0021822700000000, 0.0056207100000000 ] - [ -0.0021031300000000, -0.0000414500000000, 0.0018401500000000 ] - [ -0.0030466100000000, 0.0057103400000000, -0.0037537200000000 ] - [ -0.0016539200000000, -0.0000430800000000, 0.0009819700000000 ] - [ 0.0006158800000000, -0.0009366300000000, -0.0007985600000000 ] - [ 0.0015485300000000, -0.0024857800000000, 0.0012949900000000 ] - [ 0.0012662700000000, -0.0008618500000000, -0.0014604800000000 ] - [ -0.0003814300000000, -0.0017178500000000, -0.0020679200000000 ] - [ 0.0011704200000000, -0.0008104300000000, -0.0015404700000000 ] - [ 0.0009134300000000, -0.0008544700000000, -0.0014624100000000 ] - [ 0.0007658900000000, -0.0006439500000000, -0.0010833900000000 ] - [ 0.0011806200000000, -0.0005418100000000, -0.0010467300000000 ] - [ -0.0107325400000000, 0.0073388700000000, -0.0199073900000000 ] - [ 0.0000657500000000, 0.0007546100000000, -0.0012803600000000 ] - [ 0.0008603900000000, -0.0015089300000000, -0.0015149500000000 ] - [ 0.0011217300000000, 0.0002654200000000, -0.0014512200000000 ] - [ 0.0009615800000000, 0.0008088900000000, -0.0013482900000000 ] - [ 0.0010411500000000, 0.0009981000000000, -0.0013317700000000 ] - [ 0.0010151100000000, 0.0005673100000000, -0.0012718100000000 ] - [ 0.0009835500000000, 0.0002767300000000, -0.0013450200000000 ] - [ -0.0000170500000000, 0.0041458800000000, 0.0041974000000000 ] - [ 0.0015017200000000, 0.0028780000000000, 0.0029410800000000 ] - [ 0.0024095800000000, 0.0014896300000000, 0.0008182500000000 ] - [ 0.0009923200000000, 0.0020824500000000, 0.0022379700000000 ] - [ 0.0014444700000000, 0.0031209100000000, 0.0019472200000000 ] - [ 0.0002833500000000, 0.0045669800000000, -0.0001792900000000 ] - [ 0.0010009100000000, 0.0020055200000000, 0.0025733300000000 ] - [ 0.0021004400000000, 0.0007211900000000, 0.0059233200000000 ] - [ -0.0143751500000000, 0.0150907100000000, -0.0010211500000000 ] - [ 0.0018006400000000, -0.0001056600000000, 0.0021443100000000 ] - [ 0.0012175800000000, -0.0043244300000000, 0.0022110300000000 ] - [ 0.0013040900000000, -0.0034584800000000, 0.0023197000000000 ] - [ 0.0011779400000000, -0.0021177700000000, 0.0024682800000000 ] - [ 0.0012950800000000, -0.0020446400000000, 0.0024234400000000 ] - [ 0.0012345600000000, -0.0025725400000000, 0.0023910800000000 ] - [ 0.0011427800000000, -0.0026086600000000, 0.0023835900000000 ] - [ -0.0010004100000000, -0.0021787300000000, 0.0003863900000000 ] - [ 0.0012111400000000, -0.0003177700000000, -0.0047908700000000 ] - [ 0.0017884000000000, -0.0015300000000000, -0.0044878000000000 ] - [ 0.0019706200000000, -0.0005509500000000, -0.0046649200000000 ] - [ 0.0019500400000000, -0.0003906500000000, -0.0046056400000000 ] - [ 0.0019356600000000, -0.0001960700000000, -0.0046569900000000 ] - [ 0.0019188200000000, -0.0004650200000000, -0.0046816100000000 ] - [ 0.0019372700000000, -0.0006820200000000, -0.0045943000000000 ] - [ 0.0018779100000000, 0.0003307800000000, -0.0045250800000000 ] - [ 0.0019916300000000, 0.0003656800000000, -0.0044554800000000 ] - [ 0.0020139300000000, 0.0004879800000000, -0.0046991700000000 ] - [ 0.0018836300000000, 0.0004458200000000, -0.0047166000000000 ] - [ 0.0025229200000000, -0.0001726600000000, -0.0058689100000000 ] - [ 0.0017748200000000, 0.0003092400000000, -0.0048466700000000 ] - [ 0.0012549000000000, 0.0003954000000000, -0.0049448500000000 ] - [ 0.0022176000000000, 0.0003455900000000, -0.0046767100000000 ] - [ 0.0034767700000000, 0.0000404600000000, -0.0002661100000000 ] - [ 0.0034852100000000, 0.0002936900000000, -0.0005737400000000 ] - [ 0.0032886100000000, -0.0004214700000000, -0.0000523300000000 ] - [ 0.0032128900000000, -0.0005251100000000, -0.0000207700000000 ] - [ 0.0035880500000000, -0.0000373500000000, 0.0002169000000000 ] - [ 0.0034080900000000, 0.0000178800000000, 0.0001273700000000 ] - [ 0.0031680800000000, -0.0005919100000000, -0.0002507800000000 ] - [ 0.0033510600000000, -0.0004663800000000, -0.0002664300000000 ] - [ 0.0065750800000000, 0.0068701600000000, -0.0016612000000000 ] - [ 0.0055088400000000, 0.0000945600000000, -0.0004216800000000 ] - [ 0.0033927300000000, 0.0004757300000000, -0.0007874800000000 ] - [ 0.0030875000000000, 0.0001303200000000, -0.0001404400000000 ] - [ 0.0032736100000000, 0.0003081800000000, -0.0001365200000000 ] - [ 0.0032308700000000, 0.0003783100000000, -0.0001817800000000 ] - [ 0.0032983400000000, 0.0002148800000000, -0.0001243800000000 ] - [ 0.0033940300000000, 0.0001225600000000, -0.0000532400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0335536300000000, 0.0380662400000000, -0.0200858500000000 ] - [ -0.0006312400000000, -0.0004492000000000, 0.0015086400000000 ] - [ -0.0006094300000000, -0.0025075100000000, 0.0016941600000000 ] - [ -0.0005718500000000, -0.0015039900000000, 0.0017057300000000 ] - [ -0.0006547300000000, -0.0010861100000000, 0.0017332300000000 ] - [ -0.0005961000000000, -0.0009318800000000, 0.0017226100000000 ] - [ -0.0006056600000000, -0.0012623200000000, 0.0017459400000000 ] - [ -0.0006646300000000, -0.0013956700000000, 0.0017541700000000 ] - [ -0.0009563600000000, 0.0014786000000000, 0.0021610700000000 ] - [ -0.0002785600000000, 0.0015590500000000, 0.0026241100000000 ] - [ -0.0002924900000000, 0.0010341400000000, 0.0015163400000000 ] - [ -0.0008752100000000, 0.0009586600000000, 0.0015220500000000 ] - [ -0.0004066700000000, 0.0014781900000000, 0.0014152500000000 ] - [ -0.0011916600000000, 0.0015593100000000, 0.0013494400000000 ] - [ -0.0008187700000000, 0.0010346300000000, 0.0018510600000000 ] - [ 0.0001623500000000, 0.0009610800000000, 0.0023391100000000 ] - [ -0.0031509000000000, -0.0015397900000000, 0.0051788400000000 ] - [ -0.0030033400000000, -0.0003223300000000, 0.0013888300000000 ] - [ -0.0033305500000000, -0.0022766300000000, -0.0011489600000000 ] - [ -0.0032475400000000, -0.0003455400000000, 0.0007603700000000 ] - [ -0.0032533500000000, -0.0001756400000000, 0.0006157400000000 ] - [ -0.0031973200000000, -0.0001262400000000, -0.0000323800000000 ] - [ -0.0032279700000000, -0.0002406800000000, 0.0008942000000000 ] - [ -0.0033541700000000, -0.0002275500000000, 0.0016980900000000 ] - [ -0.0070311800000000, 0.0026395300000000, 0.0019409800000000 ] - [ -0.0012551600000000, 0.0008807700000000, 0.0012449300000000 ] - [ -0.0032678400000000, -0.0006488500000000, 0.0008932700000000 ] - [ -0.0035869400000000, -0.0003688400000000, 0.0007341400000000 ] - [ -0.0031827700000000, 0.0003855700000000, 0.0008792000000000 ] - [ -0.0032135500000000, 0.0003839700000000, 0.0007525600000000 ] - [ -0.0033060300000000, 0.0000749900000000, 0.0007932900000000 ] - [ -0.0032998200000000, 0.0000794400000000, 0.0008496200000000 ] - [ 0.0101918100000000, -0.0024370700000000, 0.0024380000000000 ] - [ -0.0035494400000000, 0.0035348100000000, 0.0001003500000000 ] - [ -0.0021514500000000, 0.0017530200000000, -0.0001104400000000 ] - [ -0.0012697200000000, 0.0024688000000000, 0.0000295900000000 ] - [ -0.0018430000000000, 0.0031463400000000, 0.0000123500000000 ] - [ -0.0016895600000000, 0.0031612200000000, 0.0000141800000000 ] - [ -0.0016390000000000, 0.0028689900000000, 0.0001440000000000 ] - [ -0.0017965900000000, 0.0028507000000000, 0.0000920700000000 ] - [ -0.0003724400000000, 0.0005670500000000, 0.0004523300000000 ] - [ -0.0059910500000000, 0.0030723500000000, -0.0016068600000000 ] - [ -0.0020929400000000, -0.0004006300000000, 0.0011427700000000 ] - [ -0.0017639900000000, -0.0010458600000000, 0.0010121900000000 ] - [ -0.0017653600000000, 0.0003220000000000, 0.0012002600000000 ] - [ -0.0017569700000000, 0.0003540700000000, 0.0011816300000000 ] - [ -0.0017908800000000, 0.0000111000000000, 0.0010079300000000 ] - [ -0.0017660100000000, 0.0000145400000000, 0.0010603300000000 ] - [ -0.0012730900000000, -0.0024812900000000, 0.0000595200000000 ] - [ -0.0017480000000000, -0.0025628100000000, -0.0000523100000000 ] - [ -0.0016707300000000, -0.0039084300000000, -0.0002604900000000 ] - [ -0.0017778100000000, -0.0032151700000000, 0.0000818300000000 ] - [ -0.0018512300000000, -0.0024948200000000, 0.0003578500000000 ] - [ -0.0015794500000000, -0.0015646900000000, 0.0000082300000000 ] - [ -0.0017534400000000, -0.0032568000000000, -0.0000447700000000 ] - [ -0.0017922800000000, -0.0048153800000000, 0.0004161500000000 ] - [ -0.0017070600000000, -0.0002172200000000, 0.0013160500000000 ] - [ -0.0018995000000000, -0.0003166600000000, 0.0018543000000000 ] - [ -0.0018020800000000, -0.0001424800000000, 0.0010128800000000 ] - [ -0.0016854000000000, -0.0000657500000000, 0.0006321700000000 ] - [ -0.0020019800000000, -0.0025462500000000, -0.0034769900000000 ] - [ -0.0014519100000000, -0.0002988900000000, 0.0003300000000000 ] - [ -0.0005304400000000, -0.0060028300000000, 0.0058671500000000 ] - [ -0.0019037700000000, -0.0003063600000000, 0.0011897100000000 ] - [ 0.0013814200000000, -0.0004845200000000, -0.0018168800000000 ] - [ 0.0004529000000000, 0.0010655600000000, -0.0039156600000000 ] - [ 0.0007337100000000, -0.0005516300000000, -0.0011581300000000 ] - [ 0.0023684100000000, 0.0003133300000000, -0.0005599000000000 ] - [ 0.0008291200000000, -0.0006096500000000, -0.0010757700000000 ] - [ 0.0010879300000000, -0.0005656000000000, -0.0011546100000000 ] - [ 0.0012323000000000, -0.0007731600000000, -0.0015307600000000 ] - [ 0.0008217400000000, -0.0008745900000000, -0.0015669700000000 ] - [ 0.0125505800000000, -0.0061490500000000, 0.0170811000000000 ] - [ 0.0019564100000000, 0.0006641300000000, -0.0013413700000000 ] - [ 0.0011427800000000, 0.0029192200000000, -0.0011050000000000 ] - [ 0.0008781800000000, 0.0011477400000000, -0.0011630500000000 ] - [ 0.0010405000000000, 0.0006076900000000, -0.0012654900000000 ] - [ 0.0009585300000000, 0.0004212500000000, -0.0012768600000000 ] - [ 0.0009861000000000, 0.0008474000000000, -0.0013436300000000 ] - [ 0.0010166300000000, 0.0011383200000000, -0.0012688300000000 ] - [ 0.0024153500000000, 0.0005671200000000, 0.0005739100000000 ] - [ 0.0008993000000000, 0.0018456300000000, 0.0018233700000000 ] - [ -0.0000052700000000, 0.0032346300000000, 0.0039401400000000 ] - [ 0.0014104400000000, 0.0026460400000000, 0.0025254200000000 ] - [ 0.0009554000000000, 0.0016010900000000, 0.0028159200000000 ] - [ 0.0021150300000000, 0.0001391300000000, 0.0049434000000000 ] - [ 0.0013985400000000, 0.0027231900000000, 0.0021884600000000 ] - [ 0.0003037900000000, 0.0040003100000000, -0.0011421600000000 ] - [ 0.0159851500000000, -0.0196266000000000, 0.0057037400000000 ] - [ 0.0006036300000000, -0.0046195900000000, 0.0026159800000000 ] - [ 0.0011856900000000, -0.0004112100000000, 0.0025503300000000 ] - [ 0.0010962300000000, -0.0012725300000000, 0.0024405400000000 ] - [ 0.0012226800000000, -0.0026097600000000, 0.0022963500000000 ] - [ 0.0011061500000000, -0.0026818800000000, 0.0023417400000000 ] - [ 0.0011682000000000, -0.0021545600000000, 0.0023746800000000 ] - [ 0.0012586000000000, -0.0021175800000000, 0.0023819200000000 ] - [ 0.0049022500000000, 0.0012701800000000, -0.0096859200000000 ] - [ 0.0026692200000000, -0.0005137200000000, -0.0044872100000000 ] - [ 0.0020871700000000, 0.0007005500000000, -0.0047889900000000 ] - [ 0.0018993600000000, -0.0002789000000000, -0.0046146500000000 ] - [ 0.0019210500000000, -0.0004388900000000, -0.0046732600000000 ] - [ 0.0019347700000000, -0.0006300700000000, -0.0046236300000000 ] - [ 0.0019536300000000, -0.0003660900000000, -0.0045973700000000 ] - [ 0.0019346200000000, -0.0001490000000000, -0.0046840000000000 ] - [ 0.0019945000000000, 0.0005005600000000, -0.0047539600000000 ] - [ 0.0018800400000000, 0.0004644200000000, -0.0048244100000000 ] - [ 0.0018576100000000, 0.0003452400000000, -0.0045803900000000 ] - [ 0.0019865100000000, 0.0003875500000000, -0.0045624600000000 ] - [ 0.0013499900000000, 0.0010057900000000, -0.0034122100000000 ] - [ 0.0020956900000000, 0.0005214600000000, -0.0044349000000000 ] - [ 0.0026020100000000, 0.0004324500000000, -0.0043287200000000 ] - [ 0.0016537300000000, 0.0004878500000000, -0.0046036400000000 ] - [ 0.0031248700000000, -0.0005274900000000, -0.0000094700000000 ] - [ 0.0031218100000000, -0.0007833500000000, 0.0003027500000000 ] - [ 0.0033137600000000, -0.0000661000000000, -0.0002235000000000 ] - [ 0.0033921900000000, 0.0000382800000000, -0.0002540300000000 ] - [ 0.0030106600000000, -0.0004519100000000, -0.0004945100000000 ] - [ 0.0031952500000000, -0.0005054900000000, -0.0004040000000000 ] - [ 0.0034332200000000, 0.0001042600000000, -0.0000238400000000 ] - [ 0.0032526100000000, -0.0000233000000000, -0.0000085500000000 ] - [ -0.0002269200000000, -0.0068078200000000, 0.0014893800000000 ] - [ 0.0010872100000000, 0.0003940200000000, 0.0001449900000000 ] - [ 0.0032163200000000, 0.0000056000000000, 0.0005011300000000 ] - [ 0.0035114600000000, 0.0003613600000000, -0.0001356000000000 ] - [ 0.0033304300000000, 0.0001802400000000, -0.0001386900000000 ] - [ 0.0033689400000000, 0.0001124100000000, -0.0000914400000000 ] - [ 0.0033064500000000, 0.0002738800000000, -0.0001518900000000 ] - [ 0.0032112800000000, 0.0003651200000000, -0.0002206900000000 ]- atom: 1 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ 0.1096292800000000, -0.0047223700000000, -0.0491258300000000 ] - [ -0.0032947300000000, -0.0009834400000000, 0.0004544300000000 ] - [ 0.0001165900000000, -0.0011120500000000, 0.0010256200000000 ] - [ -0.0011019400000000, -0.0011009000000000, 0.0013117400000000 ] - [ -0.0007711000000000, -0.0011750800000000, 0.0021598200000000 ] - [ -0.0002932100000000, -0.0011305500000000, 0.0028689800000000 ] - [ -0.0007698100000000, -0.0011531200000000, 0.0020579600000000 ] - [ -0.0005005500000000, -0.0011966800000000, 0.0023255600000000 ] - [ -0.0012425400000000, 0.0007730700000000, 0.0021778200000000 ] - [ -0.0007457200000000, 0.0012061100000000, 0.0010678500000000 ] - [ -0.0011532500000000, 0.0013586300000000, 0.0021436700000000 ] - [ -0.0004576700000000, 0.0011453500000000, 0.0017795600000000 ] - [ -0.0011323100000000, 0.0016967700000000, 0.0022697200000000 ] - [ 0.0000693400000000, 0.0016428000000000, 0.0017069600000000 ] - [ -0.0009961700000000, 0.0007822000000000, 0.0022721700000000 ] - [ -0.0003006500000000, 0.0011444600000000, 0.0019029400000000 ] - [ -0.0019490000000000, -0.0016313900000000, 0.0027936700000000 ] - [ -0.0038827800000000, -0.0001658400000000, 0.0005454300000000 ] - [ -0.0021809400000000, 0.0035509800000000, 0.0037670300000000 ] - [ -0.0037497100000000, -0.0000927200000000, 0.0008100900000000 ] - [ -0.0035855800000000, 0.0000643900000000, 0.0013773500000000 ] - [ -0.0032409700000000, 0.0004754700000000, 0.0014273900000000 ] - [ -0.0034500200000000, -0.0002771500000000, 0.0011978800000000 ] - [ -0.0031714400000000, -0.0004804100000000, 0.0011623100000000 ] - [ -0.0206061800000000, -0.0032020400000000, 0.0060101400000000 ] - [ -0.0058263400000000, 0.0001918900000000, -0.0002617100000000 ] - [ -0.0032872300000000, 0.0006959500000000, 0.0002108400000000 ] - [ -0.0033347200000000, 0.0002714300000000, 0.0001289800000000 ] - [ -0.0038394000000000, 0.0001111700000000, 0.0014346600000000 ] - [ -0.0032496000000000, 0.0001773100000000, 0.0013603700000000 ] - [ -0.0035094900000000, 0.0001551300000000, 0.0013524400000000 ] - [ -0.0032136300000000, 0.0002526700000000, 0.0012644600000000 ] - [ -0.0052996100000000, 0.0084442500000000, -0.0044945200000000 ] - [ -0.0041033700000000, 0.0027832700000000, -0.0005521700000000 ] - [ -0.0013101600000000, 0.0027032000000000, -0.0010063800000000 ] - [ -0.0022487600000000, 0.0033940500000000, -0.0004588000000000 ] - [ -0.0018507800000000, 0.0029549700000000, 0.0004565900000000 ] - [ -0.0016272700000000, 0.0029784400000000, 0.0005118500000000 ] - [ -0.0018201300000000, 0.0029065800000000, 0.0004245300000000 ] - [ -0.0016645300000000, 0.0029317500000000, 0.0004604300000000 ] - [ -0.0068302400000000, 0.0010319600000000, 0.0023263700000000 ] - [ 0.0013316500000000, -0.0003355200000000, -0.0024226100000000 ] - [ -0.0022247900000000, -0.0000333800000000, 0.0008618400000000 ] - [ -0.0014292000000000, 0.0005871900000000, 0.0004295000000000 ] - [ -0.0017160700000000, 0.0002771300000000, 0.0020830200000000 ] - [ -0.0016041100000000, 0.0001557600000000, 0.0017160900000000 ] - [ -0.0017278600000000, 0.0003892500000000, 0.0016219500000000 ] - [ -0.0017813800000000, 0.0003111600000000, 0.0014834300000000 ] - [ -0.0019010800000000, -0.0034067500000000, 0.0039840000000000 ] - [ -0.0020986000000000, -0.0030950300000000, 0.0000942800000000 ] - [ -0.0018455700000000, -0.0020298300000000, 0.0007737400000000 ] - [ -0.0017703400000000, -0.0028590600000000, 0.0001404100000000 ] - [ -0.0031069500000000, -0.0022791100000000, 0.0011078900000000 ] - [ 0.0000448800000000, -0.0003283700000000, 0.0050922000000000 ] - [ -0.0019376900000000, -0.0032852700000000, 0.0000817100000000 ] - [ -0.0015882100000000, -0.0034201200000000, 0.0001438900000000 ] - [ -0.0019215800000000, -0.0001742100000000, 0.0012117600000000 ] - [ -0.0015917500000000, -0.0007260000000000, 0.0020529700000000 ] - [ -0.0018265800000000, -0.0002439100000000, 0.0013901200000000 ] - [ -0.0017765300000000, -0.0002471300000000, 0.0021196000000000 ] - [ -0.0010476000000000, 0.0003469700000000, -0.0002893600000000 ] - [ -0.0023745400000000, 0.0002217700000000, 0.0010444400000000 ] - [ -0.0003711500000000, -0.0030205200000000, 0.0014723400000000 ] - [ -0.0030758000000000, -0.0015495000000000, 0.0013682000000000 ] - [ 0.0018258300000000, -0.0002808100000000, -0.0016797300000000 ] - [ -0.0011349000000000, -0.0016851400000000, 0.0009202800000000 ] - [ 0.0017373200000000, -0.0019152700000000, -0.0014879400000000 ] - [ -0.0010307100000000, -0.0006086100000000, -0.0003390800000000 ] - [ 0.0009416800000000, -0.0009541600000000, -0.0020511400000000 ] - [ 0.0011425300000000, -0.0007867200000000, -0.0017246100000000 ] - [ 0.0009241200000000, -0.0004125800000000, -0.0020027100000000 ] - [ 0.0010719300000000, -0.0005632000000000, -0.0016041400000000 ] - [ 0.0091767200000000, -0.0057359000000000, 0.0125738200000000 ] - [ 0.0069466900000000, 0.0010906500000000, -0.0018809400000000 ] - [ 0.0007421400000000, 0.0006349800000000, -0.0003517600000000 ] - [ 0.0013036400000000, 0.0004502800000000, -0.0009751700000000 ] - [ 0.0010616300000000, 0.0007988500000000, -0.0016263700000000 ] - [ 0.0011871200000000, 0.0002241300000000, -0.0026630900000000 ] - [ 0.0009921200000000, 0.0006484700000000, -0.0015669600000000 ] - [ 0.0010843000000000, 0.0008231200000000, -0.0020514800000000 ] - [ 0.0019930600000000, 0.0040471600000000, 0.0009479100000000 ] - [ 0.0014677400000000, 0.0025628700000000, 0.0025212600000000 ] - [ 0.0028151400000000, 0.0016554400000000, 0.0001899200000000 ] - [ 0.0011270500000000, 0.0023415100000000, 0.0021803700000000 ] - [ 0.0019477600000000, 0.0013354000000000, 0.0021206200000000 ] - [ 0.0000804500000000, -0.0009645100000000, 0.0024474800000000 ] - [ 0.0016790800000000, 0.0028376000000000, 0.0016771900000000 ] - [ 0.0007810600000000, 0.0027089500000000, 0.0011885400000000 ] - [ -0.0784808700000000, 0.0024647500000000, 0.0069580000000000 ] - [ 0.0042472900000000, -0.0021016500000000, 0.0049705100000000 ] - [ 0.0001827000000000, -0.0023862600000000, 0.0030745700000000 ] - [ 0.0017721400000000, -0.0026478100000000, 0.0031694800000000 ] - [ 0.0013539000000000, -0.0024221000000000, 0.0014852300000000 ] - [ 0.0008663900000000, -0.0025249400000000, 0.0014012200000000 ] - [ 0.0013904800000000, -0.0023429000000000, 0.0017496600000000 ] - [ 0.0010311800000000, -0.0023779800000000, 0.0016963100000000 ] - [ -0.0128336700000000, 0.0059477100000000, 0.0175762000000000 ] - [ 0.0020162400000000, -0.0002296400000000, -0.0044242900000000 ] - [ 0.0020737100000000, 0.0000046200000000, -0.0044263800000000 ] - [ 0.0019648400000000, -0.0003808400000000, -0.0044927000000000 ] - [ 0.0021393200000000, -0.0003448800000000, -0.0050755600000000 ] - [ 0.0016373400000000, -0.0000244700000000, -0.0056655900000000 ] - [ 0.0019998000000000, -0.0005303200000000, -0.0048475100000000 ] - [ 0.0019095200000000, -0.0005667400000000, -0.0049631800000000 ] - [ 0.0022015600000000, 0.0004720400000000, -0.0050185000000000 ] - [ 0.0015163100000000, 0.0003206100000000, -0.0047969400000000 ] - [ 0.0021366200000000, 0.0004391600000000, -0.0049260600000000 ] - [ 0.0016995700000000, 0.0004458000000000, -0.0048766300000000 ] - [ 0.0016268300000000, 0.0003291200000000, -0.0049168900000000 ] - [ 0.0023783700000000, 0.0005719700000000, -0.0039413200000000 ] - [ 0.0009698900000000, 0.0020465300000000, -0.0044942700000000 ] - [ 0.0024854700000000, 0.0003020800000000, -0.0041296600000000 ] - [ 0.0040987100000000, 0.0000462300000000, -0.0009111600000000 ] - [ 0.0021341100000000, -0.0004213800000000, -0.0002896600000000 ] - [ 0.0033705400000000, -0.0003903800000000, -0.0003100500000000 ] - [ 0.0028411500000000, -0.0005542900000000, -0.0001003700000000 ] - [ 0.0024741200000000, -0.0009743400000000, -0.0016855500000000 ] - [ 0.0038165400000000, 0.0001120100000000, 0.0001499400000000 ] - [ 0.0033200200000000, -0.0001302100000000, -0.0002786300000000 ] - [ 0.0034909100000000, -0.0000855300000000, -0.0000052500000000 ] - [ 0.0012227400000000, -0.0054001000000000, -0.0000081600000000 ] - [ 0.0047637300000000, -0.0000108000000000, 0.0000855100000000 ] - [ 0.0028410300000000, 0.0009044200000000, 0.0010806400000000 ] - [ 0.0034513500000000, 0.0004691700000000, 0.0004715000000000 ] - [ 0.0032853500000000, 0.0002917000000000, -0.0004402500000000 ] - [ 0.0032241200000000, 0.0002632300000000, -0.0007098600000000 ] - [ 0.0032962700000000, 0.0002826800000000, -0.0004469600000000 ] - [ 0.0033380500000000, 0.0002252000000000, -0.0006592800000000 ]- atom: 1 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ -0.1119173600000000, 0.0020646200000000, 0.0499034700000000 ] - [ 0.0020187100000000, -0.0013700700000000, 0.0030412300000000 ] - [ -0.0014119300000000, -0.0012302500000000, 0.0024580600000000 ] - [ -0.0001816200000000, -0.0012456500000000, 0.0021751900000000 ] - [ -0.0005143300000000, -0.0011709300000000, 0.0013249900000000 ] - [ -0.0009989200000000, -0.0012140000000000, 0.0006151400000000 ] - [ -0.0005170200000000, -0.0011929800000000, 0.0014287400000000 ] - [ -0.0007910000000000, -0.0011501400000000, 0.0011621100000000 ] - [ -0.0000418800000000, 0.0015801400000000, 0.0013059300000000 ] - [ -0.0005455600000000, 0.0011440100000000, 0.0024156200000000 ] - [ -0.0001270100000000, 0.0009733900000000, 0.0013356800000000 ] - [ -0.0008327400000000, 0.0011968200000000, 0.0017041500000000 ] - [ -0.0001568900000000, 0.0006466900000000, 0.0012189100000000 ] - [ -0.0013540800000000, 0.0007022900000000, 0.0017828700000000 ] - [ -0.0002880600000000, 0.0015712000000000, 0.0012137800000000 ] - [ -0.0009824100000000, 0.0012029500000000, 0.0015856000000000 ] - [ -0.0046133700000000, 0.0011825500000000, -0.0011656800000000 ] - [ -0.0026746200000000, -0.0002861700000000, 0.0011008300000000 ] - [ -0.0043699500000000, -0.0040056700000000, -0.0020976000000000 ] - [ -0.0028037900000000, -0.0003679900000000, 0.0008409400000000 ] - [ -0.0029663200000000, -0.0005225000000000, 0.0002766000000000 ] - [ -0.0033166800000000, -0.0009315000000000, 0.0002392300000000 ] - [ -0.0031044200000000, -0.0001796900000000, 0.0004516700000000 ] - [ -0.0033917600000000, 0.0000261900000000, 0.0004923100000000 ] - [ 0.0144059400000000, 0.0037532500000000, -0.0044688900000000 ] - [ -0.0007204000000000, 0.0002650000000000, 0.0019165500000000 ] - [ -0.0032731000000000, -0.0002372000000000, 0.0014425900000000 ] - [ -0.0032166100000000, 0.0001893900000000, 0.0015237400000000 ] - [ -0.0027170700000000, 0.0003418400000000, 0.0002064900000000 ] - [ -0.0033075700000000, 0.0002776300000000, 0.0002889600000000 ] - [ -0.0030463200000000, 0.0003023600000000, 0.0002988100000000 ] - [ -0.0033423600000000, 0.0002053500000000, 0.0003889300000000 ] - [ 0.0018019300000000, -0.0024964000000000, 0.0046335300000000 ] - [ 0.0006332300000000, 0.0032047300000000, 0.0006475600000000 ] - [ -0.0021725900000000, 0.0032857900000000, 0.0011030000000000 ] - [ -0.0012297600000000, 0.0025931900000000, 0.0005564100000000 ] - [ -0.0016300600000000, 0.0030337500000000, -0.0003629200000000 ] - [ -0.0018562300000000, 0.0030093500000000, -0.0004186100000000 ] - [ -0.0016597100000000, 0.0030817300000000, -0.0003332300000000 ] - [ -0.0018176800000000, 0.0030596300000000, -0.0003718200000000 ] - [ 0.0032401600000000, -0.0006780200000000, -0.0001071100000000 ] - [ -0.0049373400000000, 0.0006787700000000, 0.0045918900000000 ] - [ -0.0013239200000000, 0.0003797000000000, 0.0013147900000000 ] - [ -0.0021274700000000, -0.0002390500000000, 0.0017427400000000 ] - [ -0.0018401900000000, 0.0000588500000000, 0.0000906600000000 ] - [ -0.0019465300000000, 0.0001840700000000, 0.0004572400000000 ] - [ -0.0018286800000000, -0.0000466900000000, 0.0005534500000000 ] - [ -0.0017706600000000, 0.0000334400000000, 0.0006909600000000 ] - [ -0.0015934400000000, -0.0025614000000000, -0.0038698800000000 ] - [ -0.0013815600000000, -0.0028888000000000, -0.0000034900000000 ] - [ -0.0016400100000000, -0.0039522200000000, -0.0006832500000000 ] - [ -0.0017079200000000, -0.0031275600000000, -0.0000453800000000 ] - [ -0.0003618200000000, -0.0037119200000000, -0.0010213000000000 ] - [ -0.0035481700000000, -0.0056575900000000, -0.0049865000000000 ] - [ -0.0015412300000000, -0.0026996400000000, 0.0000110500000000 ] - [ -0.0018932200000000, -0.0025673900000000, -0.0000442000000000 ] - [ -0.0016314500000000, -0.0001654600000000, 0.0009594000000000 ] - [ -0.0019591000000000, 0.0003900000000000, 0.0001099300000000 ] - [ -0.0017249400000000, -0.0001005100000000, 0.0007858900000000 ] - [ -0.0017829700000000, -0.0001012900000000, 0.0000517000000000 ] - [ -0.0025179600000000, -0.0006842400000000, 0.0025052500000000 ] - [ -0.0011780900000000, -0.0005607100000000, 0.0011421400000000 ] - [ -0.0031853600000000, 0.0026563400000000, 0.0007229400000000 ] - [ -0.0004647900000000, 0.0012160800000000, 0.0008033500000000 ] - [ 0.0001660500000000, -0.0011459700000000, -0.0009327700000000 ] - [ 0.0031484700000000, 0.0002552900000000, -0.0035319600000000 ] - [ 0.0002473200000000, 0.0005089500000000, -0.0011350500000000 ] - [ 0.0030372700000000, -0.0007885900000000, -0.0022709500000000 ] - [ 0.0010633700000000, -0.0004645800000000, -0.0005657200000000 ] - [ 0.0008544700000000, -0.0006348300000000, -0.0008930300000000 ] - [ 0.0010799700000000, -0.0010072400000000, -0.0006104500000000 ] - [ 0.0009251500000000, -0.0008544100000000, -0.0010111600000000 ] - [ -0.0073835200000000, 0.0071551000000000, -0.0149730200000000 ] - [ -0.0049843000000000, 0.0003307100000000, -0.0007357900000000 ] - [ 0.0012568600000000, 0.0007658500000000, -0.0022659700000000 ] - [ 0.0006985300000000, 0.0009594800000000, -0.0016409400000000 ] - [ 0.0009387700000000, 0.0006202700000000, -0.0009857500000000 ] - [ 0.0008188900000000, 0.0011926300000000, 0.0000638400000000 ] - [ 0.0010081600000000, 0.0007645400000000, -0.0010482100000000 ] - [ 0.0009168200000000, 0.0005894600000000, -0.0005616300000000 ] - [ 0.0003961600000000, 0.0006629900000000, 0.0038455400000000 ] - [ 0.0009337300000000, 0.0021552600000000, 0.0022491400000000 ] - [ -0.0004045600000000, 0.0030995100000000, 0.0045957300000000 ] - [ 0.0012743600000000, 0.0023866000000000, 0.0025851900000000 ] - [ 0.0004491800000000, 0.0033964400000000, 0.0026379400000000 ] - [ 0.0023114100000000, 0.0056947100000000, 0.0022966000000000 ] - [ 0.0007175400000000, 0.0018826400000000, 0.0030898100000000 ] - [ 0.0016162200000000, 0.0020164700000000, 0.0035622400000000 ] - [ 0.0827169600000000, -0.0073817200000000, -0.0010996400000000 ] - [ -0.0018652800000000, -0.0026234400000000, -0.0002182300000000 ] - [ 0.0022253900000000, -0.0023418600000000, 0.0016873400000000 ] - [ 0.0006210000000000, -0.0020802800000000, 0.0015915900000000 ] - [ 0.0010410400000000, -0.0023058800000000, 0.0032864900000000 ] - [ 0.0015392300000000, -0.0021997000000000, 0.0033687700000000 ] - [ 0.0010092100000000, -0.0023825200000000, 0.0030157800000000 ] - [ 0.0013767600000000, -0.0023479600000000, 0.0030682600000000 ] - [ 0.0158801600000000, -0.0062720100000000, -0.0254760400000000 ] - [ 0.0018683400000000, -0.0005976700000000, -0.0048526700000000 ] - [ 0.0018040300000000, -0.0008376400000000, -0.0048417400000000 ] - [ 0.0019068200000000, -0.0004495100000000, -0.0047868100000000 ] - [ 0.0017360800000000, -0.0004839800000000, -0.0042019400000000 ] - [ 0.0022345700000000, -0.0008034400000000, -0.0036166400000000 ] - [ 0.0018745100000000, -0.0002991000000000, -0.0044306900000000 ] - [ 0.0019635100000000, -0.0002622500000000, -0.0043195600000000 ] - [ 0.0016732600000000, 0.0003547600000000, -0.0042588800000000 ] - [ 0.0023566800000000, 0.0005069800000000, -0.0044816000000000 ] - [ 0.0017334900000000, 0.0003921700000000, -0.0043488400000000 ] - [ 0.0021772300000000, 0.0003866800000000, -0.0044013000000000 ] - [ 0.0022594800000000, 0.0005012700000000, -0.0043705600000000 ] - [ 0.0014910700000000, 0.0002553200000000, -0.0053405300000000 ] - [ 0.0029180400000000, -0.0012351200000000, -0.0047773000000000 ] - [ 0.0013801400000000, 0.0005297100000000, -0.0051503300000000 ] - [ 0.0025045100000000, -0.0005251500000000, 0.0006294700000000 ] - [ 0.0044702200000000, -0.0000635600000000, 0.0000164400000000 ] - [ 0.0032274900000000, -0.0000934700000000, 0.0000333400000000 ] - [ 0.0037602200000000, 0.0000662600000000, -0.0001747300000000 ] - [ 0.0041472200000000, 0.0004988600000000, 0.0014238400000000 ] - [ 0.0027789600000000, -0.0005982900000000, -0.0004325000000000 ] - [ 0.0032841200000000, -0.0003555900000000, -0.0000004400000000 ] - [ 0.0031079400000000, -0.0004013300000000, -0.0002723100000000 ] - [ 0.0053716900000000, 0.0057832100000000, -0.0003253700000000 ] - [ 0.0018517400000000, 0.0004906500000000, -0.0003711400000000 ] - [ 0.0037548600000000, -0.0004135700000000, -0.0013641800000000 ] - [ 0.0031489700000000, 0.0000176800000000, -0.0007507900000000 ] - [ 0.0033157000000000, 0.0001938100000000, 0.0001616400000000 ] - [ 0.0033746300000000, 0.0002268600000000, 0.0004332100000000 ] - [ 0.0033065000000000, 0.0002010200000000, 0.0001693100000000 ] - [ 0.0032651800000000, 0.0002610900000000, 0.0003825500000000 ]- atom: 17 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ -0.0024716400000000, -0.0013235500000000, 0.0020174800000000 ] - [ 0.0005748200000000, -0.0014512900000000, 0.0019246100000000 ] - [ -0.0023380300000000, -0.0011141700000000, 0.0018273100000000 ] - [ 0.0005003600000000, -0.0012048800000000, 0.0020307400000000 ] - [ -0.0001931700000000, -0.0011996300000000, 0.0017014500000000 ] - [ -0.0011582000000000, -0.0012547500000000, 0.0013877600000000 ] - [ -0.0002673100000000, -0.0012265700000000, 0.0018131800000000 ] - [ -0.0010330600000000, -0.0011003700000000, 0.0015709900000000 ] - [ 0.0163720400000000, -0.0025108400000000, -0.0068876600000000 ] - [ 0.0096060300000000, 0.0032157900000000, 0.0064925800000000 ] - [ -0.0007544800000000, 0.0011863200000000, 0.0016371500000000 ] - [ -0.0002322600000000, 0.0008652800000000, 0.0019844300000000 ] - [ -0.0003099300000000, 0.0012683700000000, 0.0012920700000000 ] - [ -0.0008329500000000, 0.0012393800000000, 0.0016310200000000 ] - [ -0.0004950900000000, 0.0011479600000000, 0.0015643300000000 ] - [ -0.0007627700000000, 0.0011540900000000, 0.0017281400000000 ] - [ -0.1639413900000000, 0.0386178600000000, 0.0768484900000000 ] - [ -0.0003845400000000, -0.0003553800000000, 0.0005437100000000 ] - [ -0.0040404500000000, -0.0001656600000000, 0.0009111100000000 ] - [ -0.0028169600000000, -0.0002706100000000, 0.0007650700000000 ] - [ -0.0029877200000000, -0.0002593900000000, 0.0006638100000000 ] - [ -0.0034172500000000, -0.0002066600000000, 0.0003245700000000 ] - [ -0.0031311100000000, -0.0002721100000000, 0.0007550900000000 ] - [ -0.0033887400000000, -0.0002595400000000, 0.0007696700000000 ] - [ -0.0031880400000000, 0.0014035300000000, -0.0000740100000000 ] - [ -0.0034030000000000, -0.0000291900000000, 0.0012580400000000 ] - [ -0.0032212100000000, -0.0000895900000000, -0.0003051700000000 ] - [ -0.0032816000000000, 0.0003297100000000, 0.0013932400000000 ] - [ -0.0031854400000000, -0.0001879100000000, -0.0000967400000000 ] - [ -0.0034039800000000, 0.0003698100000000, 0.0010638800000000 ] - [ -0.0032179200000000, 0.0007474100000000, 0.0003132400000000 ] - [ -0.0032811300000000, -0.0000516200000000, 0.0013862500000000 ] - [ 0.0036857600000000, 0.0074902400000000, -0.0079628900000000 ] - [ 0.0017378000000000, 0.0015075000000000, 0.0011619000000000 ] - [ -0.0020040800000000, 0.0017186100000000, -0.0005971500000000 ] - [ -0.0014337200000000, 0.0033175700000000, 0.0003926500000000 ] - [ -0.0014521400000000, 0.0030104800000000, -0.0006458400000000 ] - [ -0.0018899400000000, 0.0031122500000000, 0.0002438600000000 ] - [ -0.0016280200000000, 0.0030999200000000, -0.0001538200000000 ] - [ -0.0018625300000000, 0.0028856800000000, 0.0001344600000000 ] - [ -0.0016396300000000, -0.0003573600000000, 0.0015594100000000 ] - [ -0.0018998400000000, 0.0011848000000000, 0.0012318300000000 ] - [ 0.0007911900000000, 0.0012040000000000, 0.0020754100000000 ] - [ 0.0035801000000000, -0.0083643200000000, -0.0026638000000000 ] - [ -0.0018872600000000, 0.0001664500000000, 0.0010093600000000 ] - [ -0.0017219400000000, 0.0000617600000000, 0.0007203900000000 ] - [ -0.0018872700000000, 0.0000960400000000, 0.0010965600000000 ] - [ -0.0016872100000000, 0.0001580900000000, 0.0008768800000000 ] - [ -0.0049384900000000, -0.0059351300000000, -0.0018370400000000 ] - [ 0.0005161500000000, -0.0019395700000000, 0.0003008200000000 ] - [ -0.0027407300000000, -0.0021890300000000, -0.0008487300000000 ] - [ -0.0010241200000000, -0.0031413100000000, 0.0003085700000000 ] - [ -0.0015100800000000, -0.0029180100000000, -0.0000033100000000 ] - [ -0.0019521200000000, -0.0029376000000000, -0.0000665000000000 ] - [ -0.0015218600000000, -0.0030665300000000, -0.0000188200000000 ] - [ -0.0019539800000000, -0.0031855000000000, -0.0000933400000000 ] - [ 0.0008568200000000, -0.0005811500000000, 0.0019646500000000 ] - [ -0.0052098800000000, 0.0002485200000000, -0.0018509000000000 ] - [ -0.0014316200000000, -0.0002397200000000, 0.0012081200000000 ] - [ -0.0020944600000000, -0.0003830000000000, 0.0009190000000000 ] - [ -0.0017830600000000, -0.0010129700000000, -0.0004880800000000 ] - [ -0.0012042600000000, -0.0002591300000000, 0.0007203600000000 ] - [ -0.0020649600000000, -0.0001709300000000, 0.0010806200000000 ] - [ -0.0015272900000000, -0.0001349100000000, 0.0010826300000000 ] - [ -0.0024622900000000, -0.0019087800000000, -0.0038197900000000 ] - [ 0.0612471800000000, -0.0018191700000000, -0.0099037700000000 ] - [ 0.0005730000000000, -0.0005110800000000, -0.0012893300000000 ] - [ 0.0016343400000000, -0.0007614200000000, -0.0016487000000000 ] - [ 0.0012175500000000, -0.0006547400000000, -0.0011485100000000 ] - [ 0.0007711400000000, -0.0008290100000000, -0.0009814400000000 ] - [ 0.0011254400000000, -0.0006672000000000, -0.0012424500000000 ] - [ 0.0008730000000000, -0.0006677900000000, -0.0011667000000000 ] - [ 0.0013340600000000, 0.0006923000000000, -0.0013809200000000 ] - [ 0.0003717000000000, 0.0006282600000000, -0.0012850900000000 ] - [ 0.0014648400000000, 0.0009214500000000, -0.0016203600000000 ] - [ 0.0003474400000000, 0.0008962400000000, -0.0011735300000000 ] - [ 0.0006270800000000, 0.0005905900000000, -0.0015563700000000 ] - [ 0.0011555200000000, 0.0013170200000000, -0.0004810600000000 ] - [ 0.0004812900000000, 0.0008500100000000, -0.0014866700000000 ] - [ 0.0015340600000000, 0.0001854600000000, -0.0009922200000000 ] - [ 0.0611203700000000, -0.0291268600000000, -0.0615675900000000 ] - [ -0.0047630700000000, 0.0022375900000000, 0.0021014100000000 ] - [ 0.0015162800000000, 0.0020037500000000, 0.0024475300000000 ] - [ 0.0004680800000000, 0.0025786600000000, 0.0022200900000000 ] - [ 0.0007552900000000, 0.0022329600000000, 0.0025783400000000 ] - [ 0.0016348700000000, 0.0019772800000000, 0.0029855700000000 ] - [ 0.0009448300000000, 0.0024100000000000, 0.0024723700000000 ] - [ 0.0014119700000000, 0.0024584200000000, 0.0024580100000000 ] - [ 0.0033999100000000, -0.0074178200000000, 0.0036605500000000 ] - [ 0.0004878000000000, -0.0005983300000000, 0.0014842200000000 ] - [ 0.0040434300000000, -0.0002228500000000, 0.0064415400000000 ] - [ 0.0001996300000000, -0.0031367900000000, 0.0004907100000000 ] - [ 0.0005524300000000, -0.0021757200000000, 0.0031832000000000 ] - [ 0.0018474800000000, -0.0025879600000000, 0.0021548300000000 ] - [ 0.0006206200000000, -0.0025141500000000, 0.0028816600000000 ] - [ 0.0018470100000000, -0.0021111800000000, 0.0019894500000000 ] - [ 0.0026426300000000, -0.0014131200000000, -0.0050408600000000 ] - [ 0.0013825600000000, -0.0004726000000000, -0.0045007400000000 ] - [ 0.0046967200000000, 0.0078148500000000, -0.0028725600000000 ] - [ 0.0000195800000000, -0.0003851800000000, -0.0047783800000000 ] - [ 0.0018448700000000, -0.0004169500000000, -0.0045728600000000 ] - [ 0.0020097100000000, -0.0003634500000000, -0.0044739400000000 ] - [ 0.0018429100000000, -0.0004020300000000, -0.0046266900000000 ] - [ 0.0020329800000000, -0.0004108700000000, -0.0045256700000000 ] - [ -0.0001643500000000, -0.0008141800000000, -0.0021336900000000 ] - [ 0.0035935400000000, 0.0010387600000000, -0.0051403000000000 ] - [ 0.0016954800000000, 0.0005580300000000, -0.0044978600000000 ] - [ 0.0022490400000000, 0.0004643500000000, -0.0048132700000000 ] - [ 0.0023172400000000, 0.0008667200000000, -0.0034378400000000 ] - [ 0.0014317000000000, 0.0001809200000000, -0.0051085800000000 ] - [ 0.0022131000000000, 0.0004051500000000, -0.0043359100000000 ] - [ 0.0017883200000000, 0.0004067200000000, -0.0048007500000000 ] - [ 0.0019490000000000, 0.0013013100000000, 0.0002418300000000 ] - [ 0.0045332900000000, -0.0010477400000000, -0.0004494800000000 ] - [ 0.0028781800000000, -0.0005800300000000, 0.0002162600000000 ] - [ 0.0039046800000000, 0.0002220400000000, -0.0012662800000000 ] - [ 0.0035249800000000, -0.0002388100000000, 0.0001075500000000 ] - [ 0.0031268500000000, -0.0003345600000000, -0.0001293700000000 ] - [ 0.0035083800000000, -0.0000668300000000, 0.0001445200000000 ] - [ 0.0031461100000000, -0.0003294600000000, -0.0001985200000000 ] - [ 0.0070574500000000, -0.0014165600000000, 0.0135604600000000 ] - [ 0.0016167200000000, 0.0003255200000000, 0.0000987300000000 ] - [ 0.0035611300000000, 0.0000781300000000, -0.0004405200000000 ] - [ 0.0029756500000000, 0.0002575100000000, -0.0001650600000000 ] - [ 0.0030511400000000, 0.0001995300000000, -0.0001769100000000 ] - [ 0.0034761300000000, 0.0003362500000000, 0.0003631800000000 ] - [ 0.0032308900000000, 0.0002457000000000, -0.0001430400000000 ] - [ 0.0033499300000000, 0.0002641800000000, -0.0000015000000000 ]- atom: 17 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ 0.0011814000000000, -0.0010470900000000, 0.0014767100000000 ] - [ -0.0018504500000000, -0.0008991600000000, 0.0015649500000000 ] - [ 0.0010496900000000, -0.0012319200000000, 0.0016759900000000 ] - [ -0.0017732900000000, -0.0011474400000000, 0.0014574600000000 ] - [ -0.0010805600000000, -0.0011517800000000, 0.0017906000000000 ] - [ -0.0001224300000000, -0.0011002400000000, 0.0021001400000000 ] - [ -0.0010060200000000, -0.0011257700000000, 0.0016778300000000 ] - [ -0.0002459900000000, -0.0012488300000000, 0.0019151400000000 ] - [ -0.0180646700000000, 0.0049505200000000, 0.0105861600000000 ] - [ -0.0107568000000000, -0.0008381000000000, -0.0029483500000000 ] - [ -0.0005112300000000, 0.0011672600000000, 0.0018545000000000 ] - [ -0.0010439500000000, 0.0014854700000000, 0.0015064700000000 ] - [ -0.0009651000000000, 0.0010826700000000, 0.0021997100000000 ] - [ -0.0004382100000000, 0.0011126000000000, 0.0018630600000000 ] - [ -0.0007833700000000, 0.0012050400000000, 0.0019243600000000 ] - [ -0.0005130300000000, 0.0011986900000000, 0.0017613100000000 ] - [ 0.1534976800000000, -0.0397156800000000, -0.0760379200000000 ] - [ -0.0061831000000000, -0.0000984000000000, 0.0011102700000000 ] - [ -0.0025282500000000, -0.0002820200000000, 0.0007561100000000 ] - [ -0.0037489100000000, -0.0001777100000000, 0.0009006000000000 ] - [ -0.0035816800000000, -0.0001875100000000, 0.0010003800000000 ] - [ -0.0031471500000000, -0.0002450800000000, 0.0013442000000000 ] - [ -0.0034324100000000, -0.0001780100000000, 0.0009039200000000 ] - [ -0.0031753900000000, -0.0001898300000000, 0.0008908400000000 ] - [ -0.0033790700000000, -0.0009495100000000, 0.0017333400000000 ] - [ -0.0031597200000000, 0.0004778000000000, 0.0004042100000000 ] - [ -0.0033483600000000, 0.0005390300000000, 0.0019663300000000 ] - [ -0.0032822200000000, 0.0001207500000000, 0.0002699200000000 ] - [ -0.0033736400000000, 0.0006410400000000, 0.0017636500000000 ] - [ -0.0031635200000000, 0.0000816500000000, 0.0006021300000000 ] - [ -0.0033401900000000, -0.0002981900000000, 0.0013545300000000 ] - [ -0.0032864300000000, 0.0004997400000000, 0.0002775400000000 ] - [ -0.0071020800000000, -0.0014688600000000, 0.0079666300000000 ] - [ -0.0052291100000000, 0.0044926500000000, -0.0010737300000000 ] - [ -0.0014834300000000, 0.0042835000000000, 0.0006851100000000 ] - [ -0.0020441900000000, 0.0026891200000000, -0.0003054900000000 ] - [ -0.0020239400000000, 0.0029935200000000, 0.0007347400000000 ] - [ -0.0015955600000000, 0.0028905600000000, -0.0001546900000000 ] - [ -0.0018530500000000, 0.0029037500000000, 0.0002429600000000 ] - [ -0.0016216400000000, 0.0031187400000000, -0.0000447000000000 ] - [ -0.0019122500000000, 0.0006898900000000, 0.0005978900000000 ] - [ -0.0016630000000000, -0.0008494200000000, 0.0009299900000000 ] - [ -0.0043507600000000, -0.0008741500000000, 0.0000771100000000 ] - [ -0.0070674500000000, 0.0086140400000000, 0.0048009400000000 ] - [ -0.0016716600000000, 0.0001647000000000, 0.0011530300000000 ] - [ -0.0018342900000000, 0.0002693500000000, 0.0014426100000000 ] - [ -0.0016712100000000, 0.0002335900000000, 0.0010654400000000 ] - [ -0.0018679500000000, 0.0001712300000000, 0.0012855000000000 ] - [ 0.0014975400000000, -0.0001125800000000, 0.0018797700000000 ] - [ -0.0039917300000000, -0.0040491700000000, -0.0002087500000000 ] - [ -0.0007445700000000, -0.0038090900000000, 0.0009310600000000 ] - [ -0.0024585400000000, -0.0028639700000000, -0.0002163400000000 ] - [ -0.0019718600000000, -0.0030874000000000, 0.0000923000000000 ] - [ -0.0015291300000000, -0.0030684500000000, 0.0001557100000000 ] - [ -0.0019588900000000, -0.0029323500000000, 0.0001078400000000 ] - [ -0.0015266200000000, -0.0028144700000000, 0.0001818500000000 ] - [ -0.0044072300000000, 0.0002415900000000, 0.0002133600000000 ] - [ 0.0016805500000000, -0.0005813600000000, 0.0039621900000000 ] - [ -0.0021248800000000, -0.0000908600000000, 0.0009555700000000 ] - [ -0.0014627000000000, 0.0000529800000000, 0.0012368600000000 ] - [ -0.0017754900000000, 0.0006945800000000, 0.0026804100000000 ] - [ -0.0023512900000000, -0.0000717200000000, 0.0014390100000000 ] - [ -0.0014911100000000, -0.0001593400000000, 0.0010840600000000 ] - [ -0.0020276500000000, -0.0001968200000000, 0.0010795500000000 ] - [ 0.0044693100000000, 0.0005034900000000, 0.0012381300000000 ] - [ -0.0550293200000000, 0.0001058000000000, 0.0063153300000000 ] - [ 0.0014232400000000, -0.0009098900000000, -0.0013275300000000 ] - [ 0.0003703800000000, -0.0006576200000000, -0.0009696300000000 ] - [ 0.0007854900000000, -0.0007643600000000, -0.0014684000000000 ] - [ 0.0012274600000000, -0.0005905500000000, -0.0016358200000000 ] - [ 0.0008762300000000, -0.0007522000000000, -0.0013735800000000 ] - [ 0.0011266400000000, -0.0007514200000000, -0.0014501300000000 ] - [ 0.0006631800000000, 0.0007291000000000, -0.0012398900000000 ] - [ 0.0016282500000000, 0.0007872200000000, -0.0013291500000000 ] - [ 0.0005329200000000, 0.0004849500000000, -0.0009998400000000 ] - [ 0.0016537000000000, 0.0005190600000000, -0.0014410600000000 ] - [ 0.0013749800000000, 0.0008209700000000, -0.0010652400000000 ] - [ 0.0008386700000000, 0.0001090800000000, -0.0021131900000000 ] - [ 0.0015204400000000, 0.0005702100000000, -0.0011328100000000 ] - [ 0.0004583600000000, 0.0012180800000000, -0.0016177500000000 ] - [ -0.0590873800000000, 0.0348125300000000, 0.0682922600000000 ] - [ 0.0071646900000000, 0.0024958700000000, 0.0026719100000000 ] - [ 0.0008792100000000, 0.0027161300000000, 0.0023120000000000 ] - [ 0.0019328200000000, 0.0021489500000000, 0.0025404500000000 ] - [ 0.0016445800000000, 0.0024949300000000, 0.0021860800000000 ] - [ 0.0007592300000000, 0.0027593100000000, 0.0017627900000000 ] - [ 0.0014558900000000, 0.0023161300000000, 0.0022919100000000 ] - [ 0.0009864900000000, 0.0022676900000000, 0.0023045500000000 ] - [ -0.0009810900000000, 0.0026920700000000, 0.0011074600000000 ] - [ 0.0019058300000000, -0.0041272500000000, 0.0032838200000000 ] - [ -0.0016280500000000, -0.0045078500000000, -0.0016778000000000 ] - [ 0.0021928500000000, -0.0015894700000000, 0.0042745000000000 ] - [ 0.0018449400000000, -0.0025522500000000, 0.0015766700000000 ] - [ 0.0005597200000000, -0.0021389400000000, 0.0026061700000000 ] - [ 0.0017803300000000, -0.0022151000000000, 0.0018795900000000 ] - [ 0.0005596300000000, -0.0026167300000000, 0.0027729700000000 ] - [ 0.0012319300000000, 0.0005844500000000, -0.0042379900000000 ] - [ 0.0024965400000000, -0.0003647700000000, -0.0047729300000000 ] - [ -0.0007897800000000, -0.0087636900000000, -0.0064172800000000 ] - [ 0.0038555600000000, -0.0004462700000000, -0.0044964600000000 ] - [ 0.0020351100000000, -0.0004182000000000, -0.0047027400000000 ] - [ 0.0018676600000000, -0.0004674300000000, -0.0048023900000000 ] - [ 0.0020348200000000, -0.0004307500000000, -0.0046469300000000 ] - [ 0.0018420300000000, -0.0004206400000000, -0.0047509600000000 ] - [ 0.0040586800000000, 0.0016661800000000, -0.0071802200000000 ] - [ 0.0002904100000000, -0.0001966300000000, -0.0041501200000000 ] - [ 0.0021784200000000, 0.0002770900000000, -0.0047764300000000 ] - [ 0.0016332600000000, 0.0003699700000000, -0.0044632100000000 ] - [ 0.0015676000000000, -0.0000271300000000, -0.0058337600000000 ] - [ 0.0024456000000000, 0.0006553400000000, -0.0041629400000000 ] - [ 0.0016674100000000, 0.0004274400000000, -0.0049405000000000 ] - [ 0.0020872500000000, 0.0004292200000000, -0.0044740100000000 ] - [ 0.0046546000000000, -0.0018178000000000, -0.0005247600000000 ] - [ 0.0020783300000000, 0.0005477500000000, 0.0001699600000000 ] - [ 0.0037202500000000, 0.0000925400000000, -0.0004917900000000 ] - [ 0.0026993400000000, -0.0007075600000000, 0.0009857400000000 ] - [ 0.0030777400000000, -0.0002494000000000, -0.0003798400000000 ] - [ 0.0034726700000000, -0.0001540500000000, -0.0001481700000000 ] - [ 0.0030951100000000, -0.0004249600000000, -0.0004215900000000 ] - [ 0.0034550900000000, -0.0001607100000000, -0.0000762300000000 ] - [ -0.0003939000000000, 0.0019652500000000, -0.0140528000000000 ] - [ 0.0049837300000000, 0.0001657600000000, -0.0003694700000000 ] - [ 0.0030382700000000, 0.0004132600000000, 0.0001655600000000 ] - [ 0.0036233700000000, 0.0002344300000000, -0.0001119900000000 ] - [ 0.0035554700000000, 0.0002892400000000, -0.0000999600000000 ] - [ 0.0031172300000000, 0.0001628900000000, -0.0006304300000000 ] - [ 0.0033715800000000, 0.0002424800000000, -0.0001350000000000 ] - [ 0.0032504800000000, 0.0002250000000000, -0.0002689800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001001500000000, 0.0001191700000000, 0.0005290000000000 ] - [ -0.0008544000000000, -0.0010812600000000, 0.0016488400000000 ] - [ -0.0022597700000000, 0.0008588700000000, 0.0052619200000000 ] - [ -0.0004237900000000, -0.0010594400000000, 0.0020848300000000 ] - [ -0.0008877000000000, -0.0012276000000000, 0.0019211500000000 ] - [ -0.0001433700000000, -0.0012763700000000, 0.0030301100000000 ] - [ -0.0006412600000000, -0.0011622400000000, 0.0016794500000000 ] - [ -0.0006694900000000, -0.0011741000000000, 0.0013975800000000 ] - [ -0.0045575900000000, -0.0012671200000000, 0.0030935500000000 ] - [ -0.0001601200000000, 0.0005186100000000, 0.0021670300000000 ] - [ -0.0000816600000000, 0.0020551200000000, 0.0015886600000000 ] - [ -0.0007057400000000, 0.0017749700000000, 0.0016376900000000 ] - [ -0.0007219000000000, 0.0010168600000000, 0.0018249700000000 ] - [ -0.0005563900000000, 0.0010199400000000, 0.0018730300000000 ] - [ -0.0006413800000000, 0.0013301100000000, 0.0018361600000000 ] - [ -0.0005361300000000, 0.0013239700000000, 0.0017925700000000 ] - [ 0.0367276900000000, -0.0641876900000000, -0.0586996600000000 ] - [ -0.0034148500000000, -0.0005827000000000, 0.0006659800000000 ] - [ -0.0032308500000000, 0.0015464400000000, 0.0009482000000000 ] - [ -0.0033357800000000, 0.0000338700000000, 0.0008310000000000 ] - [ -0.0033263400000000, -0.0002835600000000, 0.0008976700000000 ] - [ -0.0032676500000000, -0.0004301400000000, 0.0011841600000000 ] - [ -0.0033328000000000, -0.0001172300000000, 0.0009086200000000 ] - [ -0.0033247700000000, -0.0000122900000000, 0.0009476900000000 ] - [ -0.0028723800000000, 0.0004323200000000, 0.0004064800000000 ] - [ -0.0034332800000000, 0.0003274600000000, 0.0005643100000000 ] - [ -0.0038145100000000, -0.0000276500000000, 0.0018097200000000 ] - [ -0.0030139100000000, 0.0001198000000000, 0.0013258300000000 ] - [ -0.0044737300000000, 0.0004333000000000, 0.0017650000000000 ] - [ -0.0030360200000000, 0.0003279500000000, 0.0011141200000000 ] - [ -0.0029727100000000, -0.0000275300000000, 0.0007544300000000 ] - [ -0.0033949000000000, 0.0001194000000000, 0.0004677700000000 ] - [ -0.0007758300000000, 0.0022304800000000, -0.0012299400000000 ] - [ -0.0030154000000000, 0.0028835800000000, -0.0005639800000000 ] - [ -0.0020441800000000, 0.0043443400000000, 0.0001868400000000 ] - [ -0.0014306900000000, 0.0036476400000000, 0.0002072200000000 ] - [ -0.0017255400000000, 0.0027864500000000, 0.0003100300000000 ] - [ -0.0016916100000000, 0.0027507000000000, 0.0001080000000000 ] - [ -0.0017627800000000, 0.0031262700000000, 0.0001012500000000 ] - [ -0.0017391300000000, 0.0031914900000000, 0.0000233600000000 ] - [ -0.0022981300000000, 0.0004131900000000, 0.0008387700000000 ] - [ -0.0010925700000000, 0.0007927600000000, 0.0006733800000000 ] - [ 0.0005770700000000, 0.0007941500000000, 0.0014797000000000 ] - [ -0.0060216300000000, 0.0042022000000000, 0.0031947000000000 ] - [ -0.0016046300000000, 0.0003095000000000, 0.0013399600000000 ] - [ -0.0018404600000000, 0.0002335600000000, 0.0014402700000000 ] - [ -0.0018293200000000, 0.0001045600000000, 0.0010158300000000 ] - [ -0.0017205300000000, 0.0001410000000000, 0.0011033300000000 ] - [ -0.0056577100000000, 0.0103902300000000, 0.0124463400000000 ] - [ -0.0018647700000000, -0.0031807600000000, -0.0000026900000000 ] - [ -0.0018728200000000, 0.0018392000000000, -0.0037910100000000 ] - [ -0.0018595600000000, -0.0027899300000000, -0.0002079400000000 ] - [ -0.0017473200000000, -0.0031173800000000, 0.0000074600000000 ] - [ -0.0017947300000000, -0.0033128600000000, -0.0000595600000000 ] - [ -0.0017730900000000, -0.0028665200000000, 0.0002132700000000 ] - [ -0.0016309900000000, -0.0026814700000000, 0.0004618500000000 ] - [ -0.0019957400000000, -0.0003908400000000, 0.0012332100000000 ] - [ -0.0007170500000000, -0.0037459100000000, -0.0008108400000000 ] - [ -0.0018646900000000, 0.0000979800000000, 0.0008924500000000 ] - [ -0.0017398700000000, 0.0028218000000000, 0.0007001800000000 ] - [ -0.0022786200000000, -0.0003119500000000, 0.0025262100000000 ] - [ -0.0018272600000000, -0.0004041700000000, 0.0010890500000000 ] - [ -0.0017387400000000, 0.0002874600000000, 0.0009942100000000 ] - [ -0.0017748300000000, 0.0000259700000000, 0.0010768200000000 ] - [ 0.0013150000000000, 0.0008560400000000, -0.0006524700000000 ] - [ -0.0025513400000000, 0.0008423300000000, -0.0002664000000000 ] - [ 0.0010056400000000, -0.0014712500000000, -0.0012324900000000 ] - [ 0.0009299900000000, -0.0018671700000000, -0.0010610500000000 ] - [ 0.0010543300000000, -0.0005335900000000, -0.0014317300000000 ] - [ 0.0010081000000000, -0.0005575200000000, -0.0014787300000000 ] - [ 0.0009865800000000, -0.0009232800000000, -0.0013749300000000 ] - [ 0.0010203500000000, -0.0008636900000000, -0.0014181900000000 ] - [ 0.0014714800000000, 0.0003135000000000, -0.0005236100000000 ] - [ 0.0008659100000000, 0.0005410600000000, -0.0011643800000000 ] - [ 0.0004067900000000, 0.0011048500000000, -0.0024459300000000 ] - [ 0.0012740900000000, 0.0009336200000000, -0.0016220200000000 ] - [ 0.0008905100000000, 0.0005198300000000, -0.0013129400000000 ] - [ 0.0018601300000000, -0.0020091500000000, -0.0057443000000000 ] - [ 0.0011990400000000, 0.0009888500000000, -0.0011870800000000 ] - [ 0.0004099900000000, 0.0015014300000000, 0.0006072500000000 ] - [ -0.0286601200000000, 0.0401139000000000, 0.0503905100000000 ] - [ 0.0010842400000000, 0.0024962500000000, 0.0025868600000000 ] - [ 0.0006626100000000, -0.0020717700000000, 0.0025764700000000 ] - [ 0.0013601700000000, 0.0019004000000000, 0.0025585500000000 ] - [ 0.0012346600000000, 0.0025182800000000, 0.0023497000000000 ] - [ 0.0009794800000000, 0.0030423100000000, 0.0018967000000000 ] - [ 0.0012647100000000, 0.0021431600000000, 0.0022951800000000 ] - [ 0.0011390200000000, 0.0019360800000000, 0.0022710000000000 ] - [ -0.0006477300000000, -0.0026761600000000, 0.0033651600000000 ] - [ 0.0014824300000000, -0.0025197400000000, 0.0028912700000000 ] - [ 0.0026398700000000, -0.0037490400000000, 0.0002902600000000 ] - [ 0.0004100200000000, -0.0030574800000000, 0.0010072600000000 ] - [ 0.0015463800000000, -0.0019649300000000, 0.0016141900000000 ] - [ 0.0005754600000000, -0.0021189500000000, 0.0019829400000000 ] - [ 0.0012234300000000, -0.0025597300000000, 0.0024023100000000 ] - [ 0.0012514900000000, -0.0025883900000000, 0.0026310300000000 ] - [ 0.0022331600000000, -0.0005909100000000, -0.0031485500000000 ] - [ 0.0016885100000000, -0.0005429300000000, -0.0047148800000000 ] - [ 0.0078937100000000, 0.0081391800000000, -0.0016562100000000 ] - [ 0.0029700400000000, -0.0002787000000000, -0.0043589300000000 ] - [ 0.0019137800000000, -0.0004754300000000, -0.0047325200000000 ] - [ 0.0020147800000000, -0.0005402800000000, -0.0049057800000000 ] - [ 0.0019620300000000, -0.0003665400000000, -0.0046410600000000 ] - [ 0.0018477700000000, -0.0003357800000000, -0.0046669000000000 ] - [ 0.0023408000000000, 0.0008539900000000, -0.0053573200000000 ] - [ 0.0020831300000000, 0.0003794400000000, -0.0046963100000000 ] - [ 0.0020031400000000, 0.0000992900000000, -0.0044613800000000 ] - [ 0.0018340600000000, 0.0001430600000000, -0.0045237000000000 ] - [ 0.0021279100000000, 0.0008294700000000, -0.0045541800000000 ] - [ 0.0019916000000000, 0.0006768400000000, -0.0045805300000000 ] - [ 0.0019056900000000, 0.0000980900000000, -0.0048042600000000 ] - [ 0.0019138500000000, 0.0002573300000000, -0.0047006400000000 ] - [ 0.0038660300000000, -0.0004431500000000, -0.0001131100000000 ] - [ 0.0012385700000000, -0.0003827100000000, -0.0001194700000000 ] - [ 0.0029747700000000, -0.0003750100000000, 0.0003360200000000 ] - [ 0.0041906500000000, -0.0005600700000000, 0.0007207900000000 ] - [ 0.0033125700000000, -0.0001666700000000, -0.0000725700000000 ] - [ 0.0033761900000000, -0.0001546300000000, -0.0001546400000000 ] - [ 0.0032599900000000, -0.0003394700000000, -0.0003871400000000 ] - [ 0.0032326400000000, -0.0003002600000000, -0.0002789100000000 ] - [ 0.0017533000000000, -0.0006775300000000, -0.0053648800000000 ] - [ 0.0031272100000000, 0.0004014900000000, -0.0001029200000000 ] - [ 0.0031583100000000, -0.0008878900000000, -0.0002605400000000 ] - [ 0.0034175700000000, 0.0000666700000000, -0.0001047200000000 ] - [ 0.0033579800000000, 0.0002893500000000, -0.0002201900000000 ] - [ 0.0031367200000000, 0.0006579500000000, -0.0000945300000000 ] - [ 0.0033005700000000, 0.0002004300000000, -0.0001301500000000 ] - [ 0.0032907200000000, 0.0000513500000000, -0.0002059100000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013794900000000, -0.0024844300000000, 0.0029496600000000 ] - [ -0.0004173600000000, -0.0012723000000000, 0.0018413100000000 ] - [ 0.0009823200000000, -0.0032330500000000, -0.0017964100000000 ] - [ -0.0008477800000000, -0.0012909100000000, 0.0014064400000000 ] - [ -0.0003865000000000, -0.0011247300000000, 0.0015703300000000 ] - [ -0.0011286200000000, -0.0010779600000000, 0.0004737700000000 ] - [ -0.0006315500000000, -0.0011871500000000, 0.0018130300000000 ] - [ -0.0006046900000000, -0.0011723200000000, 0.0020938600000000 ] - [ 0.0032749800000000, 0.0035842600000000, 0.0003959000000000 ] - [ -0.0011376800000000, 0.0018276200000000, 0.0013094800000000 ] - [ -0.0011975000000000, 0.0002976600000000, 0.0018999400000000 ] - [ -0.0005652700000000, 0.0005786800000000, 0.0018563700000000 ] - [ -0.0005547000000000, 0.0013335100000000, 0.0016660200000000 ] - [ -0.0007145400000000, 0.0013315500000000, 0.0016226400000000 ] - [ -0.0006342800000000, 0.0010217500000000, 0.0016564200000000 ] - [ -0.0007369200000000, 0.0010263900000000, 0.0016979300000000 ] - [ -0.0419440200000000, 0.0645257000000000, 0.0594701700000000 ] - [ -0.0031471700000000, 0.0001324200000000, 0.0009947800000000 ] - [ -0.0033377400000000, -0.0019904000000000, 0.0007115700000000 ] - [ -0.0032294600000000, -0.0004818900000000, 0.0008334600000000 ] - [ -0.0032421900000000, -0.0001660600000000, 0.0007666200000000 ] - [ -0.0032964800000000, -0.0000200500000000, 0.0004825000000000 ] - [ -0.0032307200000000, -0.0003331000000000, 0.0007530700000000 ] - [ -0.0032437400000000, -0.0004364300000000, 0.0007172400000000 ] - [ -0.0036930100000000, 0.0000161500000000, 0.0012556100000000 ] - [ -0.0031340600000000, 0.0001218400000000, 0.0010991200000000 ] - [ -0.0027517300000000, 0.0004802500000000, -0.0001491200000000 ] - [ -0.0035528000000000, 0.0003308200000000, 0.0003420300000000 ] - [ -0.0021022700000000, 0.0000164400000000, -0.0000964900000000 ] - [ -0.0035289600000000, 0.0001225100000000, 0.0005526600000000 ] - [ -0.0035926400000000, 0.0004825500000000, 0.0009092100000000 ] - [ -0.0031734000000000, 0.0003314500000000, 0.0011976400000000 ] - [ -0.0027146200000000, 0.0037612500000000, 0.0013332800000000 ] - [ -0.0004572800000000, 0.0031082800000000, 0.0006611100000000 ] - [ -0.0014374700000000, 0.0016586700000000, -0.0001026100000000 ] - [ -0.0020482100000000, 0.0023613700000000, -0.0001176400000000 ] - [ -0.0017513100000000, 0.0032157900000000, -0.0002275800000000 ] - [ -0.0017909700000000, 0.0032505300000000, -0.0000190100000000 ] - [ -0.0017200600000000, 0.0028795600000000, -0.0000101900000000 ] - [ -0.0017423200000000, 0.0028151000000000, 0.0000658700000000 ] - [ -0.0012600500000000, -0.0000852200000000, 0.0013232400000000 ] - [ -0.0024551900000000, -0.0004597200000000, 0.0014815000000000 ] - [ -0.0041426500000000, -0.0004794500000000, 0.0006773300000000 ] - [ 0.0025094700000000, -0.0038958200000000, -0.0010427800000000 ] - [ -0.0019498600000000, 0.0000213700000000, 0.0008236700000000 ] - [ -0.0017147000000000, 0.0000990400000000, 0.0007237100000000 ] - [ -0.0017266200000000, 0.0002282000000000, 0.0011463000000000 ] - [ -0.0018327200000000, 0.0001868100000000, 0.0010578300000000 ] - [ 0.0021192800000000, -0.0161508800000000, -0.0121324500000000 ] - [ -0.0016145600000000, -0.0028250300000000, 0.0000917200000000 ] - [ -0.0016099300000000, -0.0078729200000000, 0.0039148500000000 ] - [ -0.0016189200000000, -0.0032123200000000, 0.0002964400000000 ] - [ -0.0017332700000000, -0.0028830800000000, 0.0000820000000000 ] - [ -0.0016865200000000, -0.0026913500000000, 0.0001483700000000 ] - [ -0.0017069100000000, -0.0031334400000000, -0.0001235100000000 ] - [ -0.0018503300000000, -0.0033225700000000, -0.0003727700000000 ] - [ -0.0015574600000000, 0.0000630000000000, 0.0009273300000000 ] - [ -0.0028348100000000, 0.0034137800000000, 0.0029305400000000 ] - [ -0.0016900500000000, -0.0004280400000000, 0.0012705800000000 ] - [ -0.0018152200000000, -0.0031466900000000, 0.0014683400000000 ] - [ -0.0012770400000000, -0.0000205900000000, -0.0003506400000000 ] - [ -0.0017265700000000, 0.0000731100000000, 0.0010748000000000 ] - [ -0.0018164400000000, -0.0006174700000000, 0.0011712100000000 ] - [ -0.0017787300000000, -0.0003586700000000, 0.0010885900000000 ] - [ 0.0006787900000000, -0.0022794700000000, -0.0019667700000000 ] - [ 0.0042136200000000, -0.0022391200000000, -0.0023368800000000 ] - [ 0.0009952700000000, 0.0000503300000000, -0.0013808300000000 ] - [ 0.0010708600000000, 0.0004447100000000, -0.0015532900000000 ] - [ 0.0009479000000000, -0.0008855700000000, -0.0011843700000000 ] - [ 0.0009917300000000, -0.0008623400000000, -0.0011362900000000 ] - [ 0.0010150100000000, -0.0004960500000000, -0.0012426000000000 ] - [ 0.0009807000000000, -0.0005551300000000, -0.0011987900000000 ] - [ 0.0005316700000000, 0.0011020700000000, -0.0020906100000000 ] - [ 0.0011347000000000, 0.0008754200000000, -0.0014513000000000 ] - [ 0.0015957100000000, 0.0003057500000000, -0.0001752700000000 ] - [ 0.0007270200000000, 0.0004813900000000, -0.0009933500000000 ] - [ 0.0011086900000000, 0.0008968700000000, -0.0013018600000000 ] - [ 0.0001513700000000, 0.0034152600000000, 0.0031005200000000 ] - [ 0.0008018000000000, 0.0004246400000000, -0.0014287100000000 ] - [ 0.0015940700000000, -0.0001046100000000, -0.0032265400000000 ] - [ 0.0304511300000000, -0.0356705800000000, -0.0447501700000000 ] - [ 0.0013229200000000, 0.0022349400000000, 0.0021762500000000 ] - [ 0.0017449000000000, 0.0067935700000000, 0.0021956400000000 ] - [ 0.0010380300000000, 0.0028237500000000, 0.0022038500000000 ] - [ 0.0011657400000000, 0.0022103300000000, 0.0024106700000000 ] - [ 0.0014196800000000, 0.0016911900000000, 0.0028587500000000 ] - [ 0.0011349300000000, 0.0025835800000000, 0.0024672800000000 ] - [ 0.0012608600000000, 0.0027917700000000, 0.0024895800000000 ] - [ 0.0030415200000000, -0.0020388800000000, 0.0014130200000000 ] - [ 0.0009167900000000, -0.0021949900000000, 0.0018721300000000 ] - [ -0.0002295800000000, -0.0009788700000000, 0.0044759000000000 ] - [ 0.0019819700000000, -0.0016703300000000, 0.0037503300000000 ] - [ 0.0008531700000000, -0.0027559600000000, 0.0031446600000000 ] - [ 0.0018256700000000, -0.0026033300000000, 0.0027777100000000 ] - [ 0.0011758300000000, -0.0021698700000000, 0.0023635700000000 ] - [ 0.0011504300000000, -0.0021406600000000, 0.0021311300000000 ] - [ 0.0016417000000000, -0.0002466600000000, -0.0061126600000000 ] - [ 0.0021801300000000, -0.0002875600000000, -0.0045610400000000 ] - [ -0.0043702600000000, -0.0095456000000000, -0.0078256700000000 ] - [ 0.0008998100000000, -0.0005560500000000, -0.0049215500000000 ] - [ 0.0019572600000000, -0.0003576000000000, -0.0045444300000000 ] - [ 0.0018596100000000, -0.0002900100000000, -0.0043721300000000 ] - [ 0.0019101400000000, -0.0004664000000000, -0.0046361000000000 ] - [ 0.0020230700000000, -0.0004958700000000, -0.0046117200000000 ] - [ 0.0015292500000000, -0.0000216100000000, -0.0039171300000000 ] - [ 0.0017922600000000, 0.0004549700000000, -0.0045865300000000 ] - [ 0.0018719400000000, 0.0007337300000000, -0.0048190100000000 ] - [ 0.0020392900000000, 0.0006898300000000, -0.0047540700000000 ] - [ 0.0017493700000000, 0.0000053800000000, -0.0047246100000000 ] - [ 0.0018804200000000, 0.0001550000000000, -0.0046995800000000 ] - [ 0.0019699000000000, 0.0007365500000000, -0.0044707600000000 ] - [ 0.0019564200000000, 0.0005773300000000, -0.0045769700000000 ] - [ 0.0027356300000000, -0.0000379100000000, -0.0001632400000000 ] - [ 0.0053447000000000, -0.0001074000000000, -0.0001585300000000 ] - [ 0.0036252700000000, -0.0001139000000000, -0.0006121400000000 ] - [ 0.0024037400000000, 0.0000795600000000, -0.0010000200000000 ] - [ 0.0032886800000000, -0.0003191500000000, -0.0002046400000000 ] - [ 0.0032250400000000, -0.0003316800000000, -0.0001240400000000 ] - [ 0.0033417200000000, -0.0001470400000000, 0.0001078700000000 ] - [ 0.0033666900000000, -0.0001849300000000, 0.0000015500000000 ] - [ 0.0048797700000000, 0.0011066500000000, 0.0051267100000000 ] - [ 0.0034745900000000, 0.0000866800000000, -0.0001723900000000 ] - [ 0.0034445000000000, 0.0013780000000000, -0.0000167000000000 ] - [ 0.0031827700000000, 0.0004234900000000, -0.0001720600000000 ] - [ 0.0032424500000000, 0.0001989700000000, -0.0000554900000000 ] - [ 0.0034592000000000, -0.0001615900000000, -0.0001733500000000 ] - [ 0.0032995400000000, 0.0002868300000000, -0.0001485500000000 ] - [ 0.0033145300000000, 0.0004348400000000, -0.0000706000000000 ]- atom: 17 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ -0.0005445800000000, -0.0045180500000000, 0.0027587900000000 ] - [ -0.0011753100000000, -0.0014515000000000, 0.0015161700000000 ] - [ -0.0010101600000000, 0.0003541200000000, 0.0035391200000000 ] - [ -0.0012394500000000, -0.0011027900000000, 0.0016271000000000 ] - [ -0.0012844900000000, -0.0009931000000000, 0.0020301400000000 ] - [ 0.0002411400000000, -0.0004471100000000, 0.0029989300000000 ] - [ -0.0010666800000000, -0.0011986300000000, 0.0019194700000000 ] - [ 0.0001607000000000, -0.0019186600000000, 0.0026212400000000 ] - [ -0.0186058900000000, 0.0043994200000000, 0.0068672000000000 ] - [ -0.0057334400000000, 0.0002437700000000, -0.0013397500000000 ] - [ -0.0006476400000000, 0.0012238300000000, 0.0011235900000000 ] - [ -0.0007882000000000, 0.0012933600000000, 0.0009757800000000 ] - [ -0.0007985800000000, 0.0011599500000000, 0.0026714600000000 ] - [ -0.0001283200000000, 0.0010790300000000, 0.0026566300000000 ] - [ -0.0007681600000000, 0.0011675300000000, 0.0023498000000000 ] - [ -0.0004304600000000, 0.0012082400000000, 0.0022930700000000 ] - [ 0.1565153500000000, -0.0732306100000000, -0.1800673500000000 ] - [ -0.0052979500000000, -0.0002776100000000, -0.0000206300000000 ] - [ -0.0027544600000000, -0.0001677800000000, -0.0004060900000000 ] - [ -0.0036217100000000, -0.0002004200000000, 0.0001841600000000 ] - [ -0.0036011700000000, -0.0001519800000000, 0.0016685400000000 ] - [ -0.0036069500000000, 0.0000404100000000, 0.0023952900000000 ] - [ -0.0034355000000000, -0.0001357600000000, 0.0014921500000000 ] - [ -0.0032674900000000, -0.0001131200000000, 0.0017233700000000 ] - [ -0.0040791600000000, -0.0012304000000000, 0.0021567600000000 ] - [ -0.0030257100000000, 0.0001593600000000, 0.0007537500000000 ] - [ -0.0037356200000000, 0.0004825200000000, 0.0019276000000000 ] - [ -0.0028467200000000, 0.0004514300000000, 0.0008213100000000 ] - [ -0.0040561600000000, 0.0008197700000000, 0.0021738400000000 ] - [ -0.0028735900000000, 0.0003490400000000, 0.0008699800000000 ] - [ -0.0042215700000000, -0.0008716100000000, 0.0015466900000000 ] - [ -0.0028433300000000, 0.0000086900000000, 0.0008207500000000 ] - [ -0.0092458200000000, -0.0023555900000000, 0.0082546700000000 ] - [ -0.0014957400000000, 0.0027635200000000, -0.0000690800000000 ] - [ -0.0019291100000000, 0.0043307300000000, 0.0001846900000000 ] - [ -0.0017936100000000, 0.0030394000000000, -0.0003482800000000 ] - [ -0.0027913500000000, 0.0032810700000000, 0.0012560700000000 ] - [ -0.0011713800000000, 0.0031397900000000, 0.0006520700000000 ] - [ -0.0019129000000000, 0.0027548500000000, 0.0005394900000000 ] - [ -0.0014537000000000, 0.0028366200000000, 0.0003423900000000 ] - [ -0.0018429700000000, 0.0003672400000000, -0.0002047200000000 ] - [ -0.0020299000000000, -0.0010124200000000, -0.0005465600000000 ] - [ -0.0021090200000000, -0.0003576100000000, -0.0001987600000000 ] - [ -0.0074826700000000, 0.0077609200000000, 0.0027404300000000 ] - [ -0.0014990300000000, 0.0004413300000000, 0.0019176100000000 ] - [ -0.0017931700000000, 0.0005115300000000, 0.0020137000000000 ] - [ -0.0015516500000000, 0.0003282500000000, 0.0017273400000000 ] - [ -0.0019398300000000, 0.0002073500000000, 0.0017838200000000 ] - [ -0.0013318400000000, 0.0085570900000000, 0.0045705800000000 ] - [ -0.0032633200000000, -0.0035115500000000, -0.0005266200000000 ] - [ -0.0013102600000000, -0.0043996200000000, -0.0007972700000000 ] - [ -0.0022280700000000, -0.0029802000000000, -0.0006138200000000 ] - [ -0.0019709500000000, -0.0030080300000000, 0.0005732300000000 ] - [ -0.0015095500000000, -0.0030558800000000, 0.0009333200000000 ] - [ -0.0019061200000000, -0.0029093300000000, 0.0005207400000000 ] - [ -0.0015631800000000, -0.0028078700000000, 0.0008434100000000 ] - [ -0.0035633500000000, 0.0000316400000000, 0.0002613200000000 ] - [ -0.0020718900000000, -0.0017119700000000, 0.0185741100000000 ] - [ -0.0020427300000000, 0.0000575100000000, 0.0005873800000000 ] - [ -0.0014872100000000, 0.0009930300000000, 0.0008715800000000 ] - [ -0.0006804700000000, -0.0006403100000000, 0.0041582100000000 ] - [ -0.0021887500000000, -0.0001198400000000, 0.0020480900000000 ] - [ -0.0014550600000000, -0.0005251200000000, 0.0018351500000000 ] - [ -0.0020565800000000, -0.0003637500000000, 0.0015607400000000 ] - [ 0.0035392600000000, 0.0008079500000000, 0.0031564000000000 ] - [ -0.0426451200000000, 0.0003386300000000, 0.0066887600000000 ] - [ 0.0013024300000000, -0.0009503700000000, -0.0006772900000000 ] - [ 0.0005357700000000, -0.0006307200000000, -0.0002129900000000 ] - [ 0.0007683000000000, -0.0006842500000000, -0.0023129900000000 ] - [ 0.0012604800000000, -0.0005645800000000, -0.0024671000000000 ] - [ 0.0008857200000000, -0.0007793500000000, -0.0019567700000000 ] - [ 0.0011094200000000, -0.0008182700000000, -0.0019630500000000 ] - [ 0.0000888100000000, 0.0011278300000000, -0.0024027100000000 ] - [ 0.0018559400000000, 0.0008514900000000, -0.0017681400000000 ] - [ 0.0002003400000000, 0.0000488800000000, -0.0023777800000000 ] - [ 0.0016261200000000, 0.0004271300000000, -0.0017354300000000 ] - [ 0.0011084700000000, 0.0006392600000000, -0.0010453700000000 ] - [ 0.0013013000000000, -0.0013211200000000, -0.0041506100000000 ] - [ 0.0010775100000000, 0.0008833300000000, -0.0009525200000000 ] - [ 0.0014608100000000, 0.0051937700000000, -0.0021502000000000 ] - [ -0.0845582800000000, 0.0611223000000000, 0.1330335300000000 ] - [ 0.0042387400000000, 0.0025882800000000, 0.0034727500000000 ] - [ 0.0012051000000000, 0.0025973700000000, 0.0041176200000000 ] - [ 0.0015616800000000, 0.0022333800000000, 0.0032470200000000 ] - [ 0.0015932600000000, 0.0025007000000000, 0.0012192600000000 ] - [ 0.0007943700000000, 0.0030410900000000, 0.0002439300000000 ] - [ 0.0014751300000000, 0.0023238700000000, 0.0016046400000000 ] - [ 0.0009997200000000, 0.0022288900000000, 0.0012055000000000 ] - [ 0.0013452600000000, 0.0036476800000000, 0.0022286300000000 ] - [ 0.0015514000000000, -0.0018926700000000, 0.0035359600000000 ] - [ 0.0011259400000000, -0.0041931300000000, -0.0003506400000000 ] - [ 0.0015775200000000, -0.0022880800000000, 0.0033631100000000 ] - [ 0.0021120900000000, -0.0029952900000000, 0.0009823900000000 ] - [ 0.0000363700000000, -0.0027678400000000, 0.0017179000000000 ] - [ 0.0018989800000000, -0.0020053600000000, 0.0012145200000000 ] - [ 0.0001121700000000, -0.0022980000000000, 0.0018035400000000 ] - [ 0.0017191800000000, -0.0006915000000000, -0.0025010200000000 ] - [ 0.0024841300000000, -0.0004406500000000, -0.0041773100000000 ] - [ 0.0016650600000000, -0.0016798400000000, -0.0058611100000000 ] - [ 0.0035491600000000, -0.0003766400000000, -0.0041647800000000 ] - [ 0.0019363000000000, -0.0004311700000000, -0.0051032000000000 ] - [ 0.0018755700000000, -0.0005506600000000, -0.0054550400000000 ] - [ 0.0019307800000000, -0.0004137000000000, -0.0049730700000000 ] - [ 0.0020116100000000, -0.0004829400000000, -0.0051586700000000 ] - [ 0.0040545800000000, 0.0014656400000000, -0.0068857900000000 ] - [ -0.0009415400000000, -0.0000339700000000, -0.0038821600000000 ] - [ 0.0021501700000000, 0.0000667500000000, -0.0045975000000000 ] - [ 0.0014518600000000, 0.0002082000000000, -0.0044185800000000 ] - [ 0.0018646500000000, -0.0002279600000000, -0.0063249000000000 ] - [ 0.0019487300000000, 0.0005235500000000, -0.0048166600000000 ] - [ 0.0018798300000000, 0.0007504800000000, -0.0051120700000000 ] - [ 0.0021140000000000, 0.0005501200000000, -0.0047342900000000 ] - [ 0.0046844700000000, -0.0019937400000000, 0.0000305600000000 ] - [ 0.0013013400000000, -0.0002062400000000, 0.0007395600000000 ] - [ 0.0035716200000000, -0.0000465800000000, 0.0003481900000000 ] - [ 0.0025262300000000, -0.0007941000000000, 0.0014726500000000 ] - [ 0.0032058200000000, -0.0002730600000000, -0.0008800700000000 ] - [ 0.0033928700000000, -0.0001407300000000, -0.0005368800000000 ] - [ 0.0032199700000000, -0.0003860500000000, -0.0007953600000000 ] - [ 0.0033445400000000, -0.0002031600000000, -0.0005620600000000 ] - [ 0.0076268000000000, -0.0004108900000000, 0.0062079200000000 ] - [ 0.0054110700000000, -0.0002091800000000, -0.0001554200000000 ] - [ 0.0031048600000000, -0.0001457800000000, 0.0002899600000000 ] - [ 0.0038151000000000, 0.0000278600000000, 0.0000347100000000 ] - [ 0.0032164900000000, 0.0004051500000000, -0.0003595800000000 ] - [ 0.0042265500000000, -0.0011873000000000, -0.0032258600000000 ] - [ 0.0031411000000000, 0.0004188700000000, -0.0002574000000000 ] - [ 0.0032145200000000, 0.0004223300000000, -0.0005905200000000 ]- atom: 17 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ -0.0007509500000000, 0.0021649300000000, 0.0007279900000000 ] - [ -0.0000962000000000, -0.0009032500000000, 0.0019727300000000 ] - [ -0.0002823100000000, -0.0027050400000000, -0.0000409300000000 ] - [ -0.0000382900000000, -0.0012429100000000, 0.0018592700000000 ] - [ 0.0000062400000000, -0.0013547600000000, 0.0014549800000000 ] - [ -0.0015259500000000, -0.0018992000000000, 0.0004876800000000 ] - [ -0.0002159400000000, -0.0011500300000000, 0.0015652500000000 ] - [ -0.0014347600000000, -0.0004397800000000, 0.0008666500000000 ] - [ 0.0168473100000000, -0.0019452000000000, -0.0032668900000000 ] - [ 0.0044022800000000, 0.0020758400000000, 0.0047750100000000 ] - [ -0.0006268300000000, 0.0011272100000000, 0.0023587300000000 ] - [ -0.0004922500000000, 0.0010563600000000, 0.0025103800000000 ] - [ -0.0004795200000000, 0.0011882300000000, 0.0008170400000000 ] - [ -0.0011540100000000, 0.0012697100000000, 0.0008283700000000 ] - [ -0.0005089900000000, 0.0011818200000000, 0.0011355100000000 ] - [ -0.0008468200000000, 0.0011409700000000, 0.0011928700000000 ] - [ -0.1606664800000000, 0.0684125700000000, 0.1742010700000000 ] - [ -0.0012732800000000, -0.0001750300000000, 0.0016699900000000 ] - [ -0.0038049600000000, -0.0002804600000000, 0.0020626200000000 ] - [ -0.0029333000000000, -0.0002504600000000, 0.0014754000000000 ] - [ -0.0029538700000000, -0.0002975900000000, -0.0000066500000000 ] - [ -0.0029510300000000, -0.0004878900000000, -0.0007362300000000 ] - [ -0.0031194300000000, -0.0003136500000000, 0.0001678200000000 ] - [ -0.0032882300000000, -0.0003369900000000, -0.0000626600000000 ] - [ -0.0024773600000000, 0.0016863100000000, -0.0004989700000000 ] - [ -0.0035264200000000, 0.0002873000000000, 0.0009089000000000 ] - [ -0.0028220800000000, -0.0000312400000000, -0.0002653700000000 ] - [ -0.0037101100000000, 0.0000003000000000, 0.0008403000000000 ] - [ -0.0024957700000000, -0.0003641800000000, -0.0005171400000000 ] - [ -0.0036818600000000, 0.0001024200000000, 0.0007835500000000 ] - [ -0.0023398500000000, 0.0013178900000000, 0.0001109500000000 ] - [ -0.0037119200000000, 0.0004421700000000, 0.0008326200000000 ] - [ 0.0058598300000000, 0.0084012600000000, -0.0082549700000000 ] - [ -0.0019318200000000, 0.0032206900000000, 0.0001555600000000 ] - [ -0.0015570200000000, 0.0016687400000000, -0.0000886000000000 ] - [ -0.0016872900000000, 0.0029622000000000, 0.0004473600000000 ] - [ -0.0006948800000000, 0.0027165500000000, -0.0011568300000000 ] - [ -0.0023090700000000, 0.0028599300000000, -0.0005559000000000 ] - [ -0.0015711500000000, 0.0032378800000000, -0.0004432200000000 ] - [ -0.0020299800000000, 0.0031610400000000, -0.0002465000000000 ] - [ -0.0017156800000000, -0.0000270200000000, 0.0023662000000000 ] - [ -0.0015286400000000, 0.0013526800000000, 0.0027193300000000 ] - [ -0.0014336700000000, 0.0007012200000000, 0.0023636000000000 ] - [ 0.0039807900000000, -0.0074700700000000, -0.0005488400000000 ] - [ -0.0020589300000000, -0.0000981400000000, 0.0002511000000000 ] - [ -0.0017632700000000, -0.0001692900000000, 0.0001528700000000 ] - [ -0.0020050500000000, 0.0000113100000000, 0.0004394700000000 ] - [ -0.0016198100000000, 0.0001356100000000, 0.0003883900000000 ] - [ -0.0021109000000000, -0.0143786900000000, -0.0044516500000000 ] - [ -0.0002351900000000, -0.0024927500000000, 0.0006192700000000 ] - [ -0.0021754800000000, -0.0015887700000000, 0.0008665300000000 ] - [ -0.0012574600000000, -0.0030168000000000, 0.0007076000000000 ] - [ -0.0015130800000000, -0.0029907800000000, -0.0004753600000000 ] - [ -0.0019761900000000, -0.0029392400000000, -0.0008334600000000 ] - [ -0.0015784500000000, -0.0030884600000000, -0.0004213000000000 ] - [ -0.0019210400000000, -0.0031911700000000, -0.0007465600000000 ] - [ -0.0000085000000000, -0.0003684600000000, 0.0018979300000000 ] - [ -0.0014681000000000, 0.0013298100000000, -0.0159446300000000 ] - [ -0.0015138000000000, -0.0003965700000000, 0.0015790900000000 ] - [ -0.0020687100000000, -0.0013272100000000, 0.0012931800000000 ] - [ -0.0028734900000000, 0.0002900100000000, -0.0020141300000000 ] - [ -0.0013672200000000, -0.0002209300000000, 0.0001238000000000 ] - [ -0.0021025600000000, 0.0001833400000000, 0.0003341300000000 ] - [ -0.0014990300000000, 0.0000225600000000, 0.0006073700000000 ] - [ -0.0015154300000000, -0.0022122200000000, -0.0057212500000000 ] - [ 0.0471065400000000, -0.0019439300000000, -0.0094184600000000 ] - [ 0.0006956700000000, -0.0004689200000000, -0.0019379100000000 ] - [ 0.0014665000000000, -0.0007879700000000, -0.0024038100000000 ] - [ 0.0012311500000000, -0.0007346400000000, -0.0003064000000000 ] - [ 0.0007400700000000, -0.0008551700000000, -0.0001507200000000 ] - [ 0.0011146500000000, -0.0006402900000000, -0.0006602400000000 ] - [ 0.0008905500000000, -0.0006009800000000, -0.0006543300000000 ] - [ 0.0019105500000000, 0.0002923700000000, -0.0002206200000000 ] - [ 0.0001418700000000, 0.0005648400000000, -0.0008502700000000 ] - [ 0.0018019000000000, 0.0013657700000000, -0.0002461100000000 ] - [ 0.0003746300000000, 0.0009867900000000, -0.0008828600000000 ] - [ 0.0008931800000000, 0.0007771000000000, -0.0015669300000000 ] - [ 0.0007001300000000, 0.0027366900000000, 0.0015344800000000 ] - [ 0.0009243900000000, 0.0005303300000000, -0.0016601200000000 ] - [ 0.0005428400000000, -0.0037320300000000, -0.0004623900000000 ] - [ 0.0824088400000000, -0.0521904700000000, -0.1209554900000000 ] - [ -0.0017900600000000, 0.0021406000000000, 0.0013011500000000 ] - [ 0.0011907000000000, 0.0021140700000000, 0.0006471800000000 ] - [ 0.0008405600000000, 0.0024916500000000, 0.0015168100000000 ] - [ 0.0008059800000000, 0.0022269400000000, 0.0035401200000000 ] - [ 0.0016074000000000, 0.0016808800000000, 0.0045111900000000 ] - [ 0.0009253400000000, 0.0024024800000000, 0.0031554400000000 ] - [ 0.0014009700000000, 0.0024974300000000, 0.0035545600000000 ] - [ 0.0010736600000000, -0.0083753600000000, 0.0025309800000000 ] - [ 0.0008467900000000, -0.0028088800000000, 0.0012262100000000 ] - [ 0.0012750900000000, -0.0005382000000000, 0.0051019400000000 ] - [ 0.0008167700000000, -0.0024437500000000, 0.0013923800000000 ] - [ 0.0002869400000000, -0.0017336500000000, 0.0037799800000000 ] - [ 0.0023665700000000, -0.0019617700000000, 0.0030483100000000 ] - [ 0.0005034900000000, -0.0027189700000000, 0.0035452600000000 ] - [ 0.0022839200000000, -0.0024277700000000, 0.0029633600000000 ] - [ 0.0021559700000000, -0.0001458500000000, -0.0067695900000000 ] - [ 0.0013881000000000, -0.0003887900000000, -0.0051012200000000 ] - [ 0.0022646200000000, 0.0009398000000000, -0.0033992800000000 ] - [ 0.0003260400000000, -0.0004580300000000, -0.0051114200000000 ] - [ 0.0019356900000000, -0.0003997400000000, -0.0041762500000000 ] - [ 0.0019978900000000, -0.0002793900000000, -0.0038241300000000 ] - [ 0.0019413100000000, -0.0004172100000000, -0.0043061200000000 ] - [ 0.0018636600000000, -0.0003452300000000, -0.0041196700000000 ] - [ -0.0001663500000000, -0.0006219600000000, -0.0024222600000000 ] - [ 0.0047819900000000, 0.0008609600000000, -0.0053927200000000 ] - [ 0.0017222400000000, 0.0007636500000000, -0.0046790200000000 ] - [ 0.0024209300000000, 0.0006225800000000, -0.0048578000000000 ] - [ 0.0020131000000000, 0.0010643200000000, -0.0029536800000000 ] - [ 0.0019219000000000, 0.0003069700000000, -0.0044679100000000 ] - [ 0.0019921200000000, 0.0000790400000000, -0.0041681200000000 ] - [ 0.0017561100000000, 0.0002808800000000, -0.0045466300000000 ] - [ 0.0019311100000000, 0.0014783900000000, -0.0003100500000000 ] - [ 0.0052923300000000, -0.0002738400000000, -0.0010149300000000 ] - [ 0.0030301800000000, -0.0004402800000000, -0.0006193900000000 ] - [ 0.0040809800000000, 0.0003044200000000, -0.0017456100000000 ] - [ 0.0033974800000000, -0.0002154900000000, 0.0006028200000000 ] - [ 0.0032087900000000, -0.0003491300000000, 0.0002595400000000 ] - [ 0.0033829900000000, -0.0001040300000000, 0.0005174500000000 ] - [ 0.0032585100000000, -0.0002857300000000, 0.0002842100000000 ] - [ -0.0011764900000000, 0.0009476300000000, -0.0065593100000000 ] - [ 0.0011867100000000, 0.0006997200000000, -0.0001234700000000 ] - [ 0.0034989700000000, 0.0006315600000000, -0.0005682300000000 ] - [ 0.0027869900000000, 0.0004624100000000, -0.0003113200000000 ] - [ 0.0033866900000000, 0.0000862900000000, 0.0000830200000000 ] - [ 0.0023931500000000, 0.0016559400000000, 0.0029100000000000 ] - [ 0.0034627300000000, 0.0000712800000000, -0.0000183900000000 ] - [ 0.0033892100000000, 0.0000690300000000, 0.0003163100000000 ]- atom: 33 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ 0.0101920700000000, -0.0129422800000000, 0.0057375200000000 ] - [ 0.0026055700000000, 0.0006391200000000, 0.0012631300000000 ] - [ -0.0012940400000000, -0.0007634600000000, 0.0017757200000000 ] - [ 0.0000325400000000, -0.0016471200000000, 0.0016231300000000 ] - [ -0.0003726200000000, -0.0010744500000000, 0.0018173300000000 ] - [ -0.0008918200000000, -0.0012275300000000, 0.0016942900000000 ] - [ -0.0004523400000000, -0.0012794300000000, 0.0017934300000000 ] - [ -0.0008146600000000, -0.0011214800000000, 0.0017096900000000 ] - [ 0.0011479300000000, 0.0010698700000000, 0.0014079500000000 ] - [ -0.0012707500000000, 0.0013387400000000, 0.0035450400000000 ] - [ -0.0003626800000000, 0.0011645800000000, 0.0017115700000000 ] - [ -0.0009815200000000, 0.0011234800000000, 0.0016728100000000 ] - [ -0.0010608600000000, 0.0016456800000000, 0.0012463000000000 ] - [ 0.0003898100000000, 0.0011714300000000, 0.0020993300000000 ] - [ -0.0007471300000000, 0.0012462000000000, 0.0015384000000000 ] - [ -0.0003534800000000, 0.0011407000000000, 0.0019310700000000 ] - [ 0.0020962200000000, 0.0007248000000000, -0.0044872000000000 ] - [ 0.0002163700000000, -0.0015182800000000, 0.0038422300000000 ] - [ -0.0035426800000000, -0.0005315000000000, 0.0003929600000000 ] - [ -0.0029814000000000, 0.0000802700000000, 0.0010021300000000 ] - [ -0.0030022500000000, -0.0002116200000000, -0.0002688500000000 ] - [ -0.0034331100000000, -0.0001771200000000, 0.0014404100000000 ] - [ -0.0031745900000000, -0.0002470200000000, 0.0007054400000000 ] - [ -0.0034093100000000, -0.0002250300000000, 0.0011037600000000 ] - [ -0.0065097600000000, 0.0040691500000000, -0.0011685500000000 ] - [ -0.0010321600000000, 0.0003525700000000, 0.0006693000000000 ] - [ -0.0042883600000000, 0.0003746900000000, 0.0005910600000000 ] - [ -0.0025680300000000, 0.0003486200000000, 0.0007740000000000 ] - [ -0.0030565100000000, 0.0002342300000000, 0.0007245100000000 ] - [ -0.0034994400000000, 0.0002815600000000, 0.0009639700000000 ] - [ -0.0030692700000000, 0.0002601200000000, 0.0007964800000000 ] - [ -0.0035015900000000, 0.0001175900000000, 0.0008935900000000 ] - [ -0.0619306300000000, 0.0403992100000000, 0.0055165700000000 ] - [ -0.0003239700000000, 0.0029908100000000, 0.0000919200000000 ] - [ -0.0021345200000000, 0.0030992500000000, 0.0000920200000000 ] - [ -0.0012929300000000, 0.0028487000000000, 0.0000197200000000 ] - [ -0.0014144300000000, 0.0030065800000000, 0.0000367900000000 ] - [ -0.0020281500000000, 0.0030406500000000, 0.0000689800000000 ] - [ -0.0016063600000000, 0.0029739800000000, 0.0000654200000000 ] - [ -0.0018732100000000, 0.0029994700000000, 0.0000404500000000 ] - [ -0.0003526400000000, 0.0002079200000000, 0.0013247100000000 ] - [ -0.0057490400000000, -0.0001025800000000, 0.0002937300000000 ] - [ -0.0008791300000000, 0.0000543300000000, 0.0010161100000000 ] - [ -0.0032578000000000, 0.0001024600000000, 0.0007760500000000 ] - [ -0.0020153100000000, 0.0001582400000000, 0.0010653900000000 ] - [ -0.0015250500000000, 0.0001981600000000, 0.0011111800000000 ] - [ -0.0020073100000000, 0.0001467900000000, 0.0011183900000000 ] - [ -0.0015459000000000, 0.0001643200000000, 0.0010839200000000 ] - [ -0.0016620800000000, -0.0035413700000000, -0.0006779700000000 ] - [ -0.0016479200000000, -0.0025840200000000, 0.0006995500000000 ] - [ -0.0017274600000000, -0.0028971800000000, -0.0002157000000000 ] - [ -0.0017683200000000, -0.0031187500000000, 0.0002782600000000 ] - [ -0.0016673800000000, -0.0025258300000000, -0.0004161200000000 ] - [ -0.0016447400000000, -0.0030542600000000, 0.0009671100000000 ] - [ -0.0017292200000000, -0.0032993400000000, -0.0001575900000000 ] - [ -0.0017658300000000, -0.0029870300000000, 0.0002877000000000 ] - [ -0.0016616900000000, -0.0004189200000000, 0.0018993800000000 ] - [ -0.0017752400000000, -0.0000807000000000, 0.0000115500000000 ] - [ -0.0017738200000000, -0.0000983500000000, 0.0011997500000000 ] - [ -0.0017761700000000, -0.0001746600000000, 0.0008974100000000 ] - [ 0.0005595000000000, 0.0002992100000000, 0.0027103300000000 ] - [ 0.0001814700000000, -0.0018694100000000, -0.0042531400000000 ] - [ -0.0017515100000000, -0.0010928200000000, 0.0018970200000000 ] - [ -0.0017020100000000, 0.0000539800000000, 0.0009542500000000 ] - [ -0.0012566800000000, -0.0007788100000000, -0.0010224100000000 ] - [ 0.0037695600000000, 0.0045279300000000, -0.0120424800000000 ] - [ 0.0005089500000000, -0.0006924800000000, -0.0012732600000000 ] - [ 0.0014012800000000, -0.0005667400000000, -0.0011498600000000 ] - [ 0.0014772200000000, -0.0005950600000000, -0.0013536200000000 ] - [ 0.0004116000000000, -0.0007792600000000, -0.0013430100000000 ] - [ 0.0012648500000000, -0.0007040600000000, -0.0012842100000000 ] - [ 0.0007745900000000, -0.0007348300000000, -0.0013664600000000 ] - [ -0.0014389200000000, 0.0018863600000000, -0.0048176300000000 ] - [ 0.0011450800000000, -0.0004013900000000, -0.0002642600000000 ] - [ 0.0005673300000000, -0.0003594500000000, -0.0013154000000000 ] - [ 0.0015048500000000, 0.0023734500000000, -0.0010817700000000 ] - [ 0.0011084000000000, 0.0004583500000000, -0.0016472700000000 ] - [ 0.0008774800000000, 0.0008824300000000, -0.0009864300000000 ] - [ 0.0011229600000000, 0.0009739300000000, -0.0014952100000000 ] - [ 0.0008607000000000, 0.0004789400000000, -0.0010744200000000 ] - [ -0.0004922300000000, 0.0041590400000000, 0.0054747200000000 ] - [ 0.0020410900000000, 0.0018237900000000, -0.0002960100000000 ] - [ 0.0007615500000000, 0.0023486900000000, 0.0027475200000000 ] - [ 0.0015430600000000, 0.0024251500000000, 0.0020791100000000 ] - [ 0.0024734800000000, 0.0010556800000000, 0.0046503600000000 ] - [ 0.0004332300000000, 0.0029959100000000, 0.0003686500000000 ] - [ 0.0012756500000000, 0.0024986000000000, 0.0025413300000000 ] - [ 0.0009107600000000, 0.0024699700000000, 0.0017560800000000 ] - [ 0.0270091300000000, -0.0379946900000000, 0.0028192200000000 ] - [ -0.0023036000000000, -0.0021093200000000, 0.0021570300000000 ] - [ 0.0023251000000000, -0.0022252400000000, 0.0026600300000000 ] - [ 0.0000877200000000, -0.0021845300000000, 0.0023501900000000 ] - [ 0.0008208400000000, -0.0023992900000000, 0.0023781300000000 ] - [ 0.0015997700000000, -0.0024043200000000, 0.0023208500000000 ] - [ 0.0009223400000000, -0.0023175300000000, 0.0023745100000000 ] - [ 0.0014872300000000, -0.0023603500000000, 0.0023502100000000 ] - [ 0.0003919600000000, 0.0004262500000000, -0.0027959000000000 ] - [ 0.0027625500000000, 0.0000130300000000, -0.0043138300000000 ] - [ 0.0013000400000000, -0.0012169300000000, -0.0048030100000000 ] - [ 0.0027854100000000, -0.0002720200000000, -0.0041967300000000 ] - [ 0.0020481100000000, -0.0005421100000000, -0.0044983900000000 ] - [ 0.0018003600000000, -0.0002897400000000, -0.0048283100000000 ] - [ 0.0020896200000000, -0.0003247300000000, -0.0044970300000000 ] - [ 0.0017974500000000, -0.0004476600000000, -0.0047699400000000 ] - [ 0.0014653600000000, 0.0003365600000000, -0.0045512700000000 ] - [ 0.0024399900000000, 0.0005661900000000, -0.0048363800000000 ] - [ 0.0018116600000000, 0.0004250400000000, -0.0046314800000000 ] - [ 0.0020743900000000, 0.0004027500000000, -0.0046169400000000 ] - [ 0.0005924800000000, 0.0016141500000000, 0.0008226700000000 ] - [ 0.0006650900000000, 0.0003767900000000, -0.0045764400000000 ] - [ 0.0024278600000000, 0.0001167500000000, -0.0045975200000000 ] - [ 0.0016832200000000, 0.0004349200000000, -0.0046524200000000 ] - [ 0.0028511400000000, -0.0002559100000000, -0.0001330200000000 ] - [ 0.0038098200000000, -0.0004176200000000, -0.0001062900000000 ] - [ 0.0030646300000000, -0.0002204300000000, -0.0001449300000000 ] - [ 0.0035791000000000, -0.0002353900000000, -0.0001284800000000 ] - [ 0.0038611400000000, -0.0001801600000000, 0.0002565500000000 ] - [ 0.0028385900000000, -0.0003107600000000, -0.0001896400000000 ] - [ 0.0035677900000000, -0.0004386600000000, -0.0001546200000000 ] - [ 0.0030448100000000, -0.0002124600000000, -0.0001739600000000 ] - [ 0.0024807000000000, -0.0010054500000000, -0.0004887400000000 ] - [ 0.0202055600000000, -0.0009251800000000, 0.0026976900000000 ] - [ 0.0031609400000000, 0.0003662300000000, -0.0000456000000000 ] - [ 0.0034708100000000, 0.0001594100000000, -0.0001035800000000 ] - [ 0.0034495400000000, 0.0000913200000000, -0.0001123400000000 ] - [ 0.0031356400000000, 0.0003903200000000, -0.0000909700000000 ] - [ 0.0033657900000000, 0.0002121800000000, -0.0001455100000000 ] - [ 0.0032227500000000, 0.0002964800000000, -0.0001529300000000 ]- atom: 33 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ -0.0116325200000000, 0.0107976500000000, -0.0022956100000000 ] - [ -0.0038581600000000, -0.0029685400000000, 0.0022193100000000 ] - [ 0.0000222500000000, -0.0015894100000000, 0.0017151100000000 ] - [ -0.0013145100000000, -0.0006991300000000, 0.0018633000000000 ] - [ -0.0009070800000000, -0.0012732300000000, 0.0016706800000000 ] - [ -0.0003842500000000, -0.0011211600000000, 0.0017946100000000 ] - [ -0.0008286600000000, -0.0010702000000000, 0.0016952200000000 ] - [ -0.0004642300000000, -0.0012286200000000, 0.0017798200000000 ] - [ -0.0024286400000000, 0.0012823600000000, 0.0020822800000000 ] - [ -0.0000298300000000, 0.0010067800000000, -0.0000907600000000 ] - [ -0.0009144900000000, 0.0011852300000000, 0.0017780400000000 ] - [ -0.0003040300000000, 0.0012209800000000, 0.0018093300000000 ] - [ -0.0002273200000000, 0.0006997500000000, 0.0022545800000000 ] - [ -0.0016715100000000, 0.0011793800000000, 0.0013895700000000 ] - [ -0.0005332300000000, 0.0011029700000000, 0.0019555400000000 ] - [ -0.0009251400000000, 0.0012096000000000, 0.0015563900000000 ] - [ -0.0086641800000000, -0.0012030300000000, 0.0061946900000000 ] - [ -0.0067314200000000, 0.0010461800000000, -0.0021590400000000 ] - [ -0.0030091100000000, 0.0000772900000000, 0.0012692400000000 ] - [ -0.0035827900000000, -0.0005353800000000, 0.0006571800000000 ] - [ -0.0035635600000000, -0.0002382000000000, 0.0019265600000000 ] - [ -0.0031260700000000, -0.0002759300000000, 0.0002164600000000 ] - [ -0.0033880800000000, -0.0002040300000000, 0.0009539100000000 ] - [ -0.0031540400000000, -0.0002263900000000, 0.0005539700000000 ] - [ -0.0000635000000000, -0.0036331600000000, 0.0028394900000000 ] - [ -0.0055330800000000, 0.0000999900000000, 0.0009842800000000 ] - [ -0.0022793100000000, 0.0000847500000000, 0.0010603700000000 ] - [ -0.0039982200000000, 0.0001041600000000, 0.0008848700000000 ] - [ -0.0035071500000000, 0.0002185700000000, 0.0009341000000000 ] - [ -0.0030626800000000, 0.0001708300000000, 0.0006919500000000 ] - [ -0.0034941100000000, 0.0001924400000000, 0.0008616400000000 ] - [ -0.0030611200000000, 0.0003368000000000, 0.0007631700000000 ] - [ 0.0564525300000000, -0.0343440600000000, -0.0052445900000000 ] - [ -0.0031642000000000, 0.0030009300000000, 0.0000001600000000 ] - [ -0.0013462900000000, 0.0028940100000000, 0.0000022700000000 ] - [ -0.0021902600000000, 0.0031511900000000, 0.0000723100000000 ] - [ -0.0020671500000000, 0.0029919700000000, 0.0000531000000000 ] - [ -0.0014528600000000, 0.0029583900000000, 0.0000207900000000 ] - [ -0.0018756100000000, 0.0030231400000000, 0.0000257400000000 ] - [ -0.0016080800000000, 0.0030017400000000, 0.0000478600000000 ] - [ -0.0032030700000000, 0.0001264200000000, 0.0008479300000000 ] - [ 0.0022008800000000, 0.0003763100000000, 0.0018583300000000 ] - [ -0.0026789600000000, 0.0002825200000000, 0.0011505900000000 ] - [ -0.0003006600000000, 0.0002446400000000, 0.0013882900000000 ] - [ -0.0015395100000000, 0.0001752000000000, 0.0011018900000000 ] - [ -0.0020303200000000, 0.0001381300000000, 0.0010554000000000 ] - [ -0.0015476800000000, 0.0001892600000000, 0.0010519000000000 ] - [ -0.0020091500000000, 0.0001706400000000, 0.0010840600000000 ] - [ -0.0018166400000000, -0.0024517700000000, 0.0007699000000000 ] - [ -0.0018397600000000, -0.0034145700000000, -0.0006069300000000 ] - [ -0.0017525500000000, -0.0031027200000000, 0.0003064600000000 ] - [ -0.0017157300000000, -0.0028802800000000, -0.0001898800000000 ] - [ -0.0018197900000000, -0.0034730200000000, 0.0005080800000000 ] - [ -0.0018345900000000, -0.0029424700000000, -0.0008810400000000 ] - [ -0.0017540400000000, -0.0026999900000000, 0.0002504700000000 ] - [ -0.0017123600000000, -0.0030106600000000, -0.0001991100000000 ] - [ -0.0018992800000000, 0.0000859300000000, 0.0002662600000000 ] - [ -0.0017769300000000, -0.0002546200000000, 0.0021631000000000 ] - [ -0.0017826800000000, -0.0002371100000000, 0.0009680200000000 ] - [ -0.0017780200000000, -0.0001587900000000, 0.0012695100000000 ] - [ -0.0041109500000000, -0.0006383400000000, -0.0005559600000000 ] - [ -0.0037110200000000, 0.0015134100000000, 0.0063866400000000 ] - [ -0.0017983500000000, 0.0007652100000000, 0.0002645600000000 ] - [ -0.0018566700000000, -0.0003926400000000, 0.0012159000000000 ] - [ 0.0032636600000000, -0.0006458900000000, -0.0015827800000000 ] - [ -0.0015353600000000, -0.0058689000000000, 0.0092810900000000 ] - [ 0.0014942300000000, -0.0007276000000000, -0.0013448500000000 ] - [ 0.0005901300000000, -0.0008289500000000, -0.0014616300000000 ] - [ 0.0005209400000000, -0.0008240600000000, -0.0012670300000000 ] - [ 0.0015899200000000, -0.0006396500000000, -0.0012724600000000 ] - [ 0.0007339500000000, -0.0007154000000000, -0.0013336100000000 ] - [ 0.0012278100000000, -0.0006850500000000, -0.0012493100000000 ] - [ 0.0034464100000000, -0.0004750000000000, 0.0022180900000000 ] - [ 0.0008743100000000, 0.0018134300000000, -0.0023504300000000 ] - [ 0.0014332200000000, 0.0017788900000000, -0.0012987000000000 ] - [ 0.0004996700000000, -0.0009566000000000, -0.0015355200000000 ] - [ 0.0008950100000000, 0.0009570300000000, -0.0009663300000000 ] - [ 0.0011230500000000, 0.0005327100000000, -0.0016289800000000 ] - [ 0.0008797200000000, 0.0004423100000000, -0.0011185200000000 ] - [ 0.0011402800000000, 0.0009389200000000, -0.0015412500000000 ] - [ 0.0028967800000000, 0.0005602900000000, -0.0007190200000000 ] - [ 0.0003830300000000, 0.0029029100000000, 0.0050519700000000 ] - [ 0.0016399100000000, 0.0023784200000000, 0.0020161800000000 ] - [ 0.0008645300000000, 0.0023007500000000, 0.0026855400000000 ] - [ -0.0000599600000000, 0.0036687000000000, 0.0001108600000000 ] - [ 0.0019665900000000, 0.0017272400000000, 0.0043973600000000 ] - [ 0.0011296500000000, 0.0022290900000000, 0.0022193800000000 ] - [ 0.0014906300000000, 0.0022553300000000, 0.0030076400000000 ] - [ -0.0241211700000000, 0.0331759700000000, 0.0019138400000000 ] - [ 0.0047107700000000, -0.0025969100000000, 0.0026014700000000 ] - [ 0.0000660100000000, -0.0024972100000000, 0.0021017700000000 ] - [ 0.0023177000000000, -0.0025438200000000, 0.0024139100000000 ] - [ 0.0015823500000000, -0.0023269400000000, 0.0023853700000000 ] - [ 0.0007992500000000, -0.0023226100000000, 0.0024437700000000 ] - [ 0.0014819000000000, -0.0024080300000000, 0.0023897500000000 ] - [ 0.0009137700000000, -0.0023672700000000, 0.0024122100000000 ] - [ 0.0034879900000000, -0.0012622400000000, -0.0064959100000000 ] - [ 0.0011157400000000, -0.0008509900000000, -0.0049674300000000 ] - [ 0.0025773000000000, 0.0003892300000000, -0.0044721300000000 ] - [ 0.0010899100000000, -0.0005561400000000, -0.0050748800000000 ] - [ 0.0018252800000000, -0.0002915100000000, -0.0047823700000000 ] - [ 0.0020719700000000, -0.0005414800000000, -0.0044474900000000 ] - [ 0.0017846800000000, -0.0005058900000000, -0.0047817300000000 ] - [ 0.0020747600000000, -0.0003860000000000, -0.0045095500000000 ] - [ 0.0024076500000000, 0.0004975300000000, -0.0047276900000000 ] - [ 0.0014315200000000, 0.0002643300000000, -0.0044335200000000 ] - [ 0.0020625300000000, 0.0004096200000000, -0.0046457200000000 ] - [ 0.0017971100000000, 0.0004296400000000, -0.0046606000000000 ] - [ 0.0033530500000000, -0.0007530400000000, -0.0100705800000000 ] - [ 0.0032072900000000, 0.0004527000000000, -0.0047059500000000 ] - [ 0.0014400800000000, 0.0007189800000000, -0.0046826200000000 ] - [ 0.0021908900000000, 0.0003965700000000, -0.0046262300000000 ] - [ 0.0037533100000000, -0.0002310600000000, -0.0001458400000000 ] - [ 0.0027857900000000, -0.0000670700000000, -0.0001617700000000 ] - [ 0.0035380500000000, -0.0002642500000000, -0.0001313400000000 ] - [ 0.0030203900000000, -0.0002523200000000, -0.0001450100000000 ] - [ 0.0027359500000000, -0.0003098400000000, -0.0005375800000000 ] - [ 0.0037648200000000, -0.0001755200000000, -0.0000856500000000 ] - [ 0.0030335600000000, -0.0000508900000000, -0.0001255400000000 ] - [ 0.0035570200000000, -0.0002728600000000, -0.0001015100000000 ] - [ 0.0041464100000000, 0.0015082500000000, 0.0002092700000000 ] - [ -0.0123548100000000, 0.0012278800000000, -0.0029251200000000 ] - [ 0.0034392200000000, 0.0001198300000000, -0.0002324300000000 ] - [ 0.0031308500000000, 0.0003284400000000, -0.0001742000000000 ] - [ 0.0031518100000000, 0.0003973800000000, -0.0001635000000000 ] - [ 0.0034633000000000, 0.0000963100000000, -0.0001844800000000 ] - [ 0.0032375300000000, 0.0002741000000000, -0.0001310400000000 ] - [ 0.0033798600000000, 0.0001909400000000, -0.0001218800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0135143200000000, 0.0042670600000000, -0.0013110100000000 ] - [ -0.0000016500000000, -0.0017324000000000, 0.0019811000000000 ] - [ 0.0003018800000000, 0.0000728000000000, 0.0021114600000000 ] - [ -0.0011809300000000, -0.0006449700000000, 0.0018232700000000 ] - [ -0.0006189800000000, -0.0013242500000000, 0.0017066300000000 ] - [ -0.0006953200000000, -0.0013411300000000, 0.0016776000000000 ] - [ -0.0006276700000000, -0.0010459000000000, 0.0016393100000000 ] - [ -0.0006325700000000, -0.0010285200000000, 0.0016670900000000 ] - [ -0.0000037700000000, 0.0006756400000000, 0.0013252500000000 ] - [ -0.0014843600000000, -0.0002451500000000, -0.0023177600000000 ] - [ -0.0008311400000000, 0.0014371500000000, 0.0019642200000000 ] - [ 0.0001593200000000, 0.0030064000000000, 0.0029104300000000 ] - [ -0.0001173100000000, 0.0006620900000000, 0.0027015400000000 ] - [ -0.0003544100000000, 0.0007433700000000, 0.0020925900000000 ] - [ -0.0000866700000000, 0.0020931700000000, 0.0009493700000000 ] - [ -0.0007453300000000, 0.0013953400000000, 0.0014843600000000 ] - [ 0.0012372100000000, -0.0009867200000000, -0.0024980400000000 ] - [ -0.0047783400000000, -0.0003327300000000, -0.0006294600000000 ] - [ -0.0045703800000000, 0.0011207500000000, 0.0015160700000000 ] - [ -0.0029678500000000, 0.0004162300000000, 0.0011223100000000 ] - [ -0.0032778200000000, -0.0004407600000000, 0.0011962400000000 ] - [ -0.0031707000000000, -0.0004774000000000, 0.0010923600000000 ] - [ -0.0031826800000000, -0.0001042300000000, 0.0005958700000000 ] - [ -0.0033974800000000, -0.0000392800000000, 0.0005309800000000 ] - [ -0.0002854400000000, 0.0136572400000000, -0.0115899300000000 ] - [ -0.0043414500000000, 0.0000490200000000, 0.0006488500000000 ] - [ -0.0040904900000000, 0.0050704400000000, 0.0019592900000000 ] - [ -0.0031427200000000, 0.0004425000000000, 0.0009135500000000 ] - [ -0.0033647600000000, 0.0001100900000000, 0.0007702800000000 ] - [ -0.0033472200000000, -0.0000852800000000, 0.0008509600000000 ] - [ -0.0032132700000000, 0.0003622800000000, 0.0007666900000000 ] - [ -0.0030958900000000, 0.0005483400000000, 0.0007291100000000 ] - [ 0.0372594300000000, -0.2337880500000000, 0.0454789100000000 ] - [ -0.0017518800000000, 0.0022842700000000, 0.0002469400000000 ] - [ -0.0016433800000000, 0.0072078600000000, 0.0002002100000000 ] - [ -0.0018979200000000, 0.0035850900000000, 0.0000467500000000 ] - [ -0.0017389800000000, 0.0028098700000000, 0.0000226000000000 ] - [ -0.0017043800000000, 0.0026257500000000, -0.0000285100000000 ] - [ -0.0017706100000000, 0.0031583400000000, -0.0000256700000000 ] - [ -0.0017472200000000, 0.0032462600000000, -0.0000554600000000 ] - [ -0.0022229100000000, 0.0001332800000000, 0.0013904400000000 ] - [ -0.0011378300000000, 0.0174198100000000, 0.0106307000000000 ] - [ -0.0017584100000000, 0.0004088600000000, 0.0011166400000000 ] - [ -0.0023990600000000, 0.0113302000000000, -0.0011550900000000 ] - [ -0.0018294600000000, -0.0000644500000000, 0.0005197300000000 ] - [ -0.0018273100000000, 0.0000610300000000, 0.0009143000000000 ] - [ -0.0017261400000000, 0.0003316400000000, 0.0010974100000000 ] - [ -0.0017788200000000, 0.0002521400000000, 0.0010873200000000 ] - [ -0.0022235200000000, -0.0040755800000000, 0.0002211600000000 ] - [ -0.0016922300000000, -0.0040725000000000, 0.0003553500000000 ] - [ -0.0014463300000000, -0.0022221300000000, 0.0000178400000000 ] - [ -0.0017549800000000, -0.0022584700000000, -0.0002694800000000 ] - [ -0.0011974500000000, -0.0040793600000000, -0.0006568100000000 ] - [ -0.0021599000000000, -0.0040703600000000, -0.0007448300000000 ] - [ -0.0018491700000000, -0.0022206100000000, 0.0004177400000000 ] - [ -0.0016260300000000, -0.0022584100000000, 0.0001895100000000 ] - [ -0.0021376700000000, -0.0000529400000000, 0.0004965000000000 ] - [ -0.0016546300000000, -0.0002670700000000, 0.0002996500000000 ] - [ -0.0016567800000000, -0.0001334700000000, 0.0012150600000000 ] - [ -0.0019321200000000, -0.0000657800000000, 0.0012479400000000 ] - [ 0.0007100400000000, -0.0005190000000000, 0.0023977500000000 ] - [ -0.0030666500000000, -0.0003151000000000, 0.0033237300000000 ] - [ -0.0024765500000000, 0.0011104500000000, 0.0003030500000000 ] - [ -0.0009734400000000, 0.0009766900000000, 0.0005742300000000 ] - [ 0.0014485000000000, -0.0005936000000000, -0.0017236600000000 ] - [ 0.0074755600000000, 0.0175472600000000, -0.0273111400000000 ] - [ 0.0009117900000000, -0.0009889600000000, -0.0013326100000000 ] - [ 0.0019446300000000, -0.0067958500000000, -0.0020266600000000 ] - [ 0.0008874800000000, -0.0007140100000000, -0.0015684500000000 ] - [ 0.0010185100000000, -0.0007405200000000, -0.0013764000000000 ] - [ 0.0011080500000000, -0.0008425000000000, -0.0008453600000000 ] - [ 0.0009850900000000, -0.0007241200000000, -0.0011400900000000 ] - [ 0.0032458300000000, 0.0000933600000000, 0.0019590100000000 ] - [ -0.0034806100000000, 0.0008332800000000, -0.0002083000000000 ] - [ 0.0004433300000000, -0.0000245800000000, -0.0017531000000000 ] - [ 0.0024035000000000, -0.0000343200000000, -0.0019676600000000 ] - [ 0.0008596000000000, 0.0008407000000000, -0.0013770700000000 ] - [ 0.0011351500000000, 0.0007679700000000, -0.0014018400000000 ] - [ 0.0010312000000000, 0.0004501800000000, -0.0010969600000000 ] - [ 0.0009358900000000, 0.0004782000000000, -0.0011238100000000 ] - [ 0.0007122200000000, 0.0045964700000000, 0.0040262100000000 ] - [ 0.0024142500000000, 0.0037734900000000, 0.0033460200000000 ] - [ 0.0015410700000000, 0.0013453900000000, 0.0014779700000000 ] - [ 0.0003779000000000, 0.0014626200000000, 0.0019989900000000 ] - [ 0.0013798200000000, 0.0044110000000000, 0.0013154600000000 ] - [ 0.0010588300000000, 0.0042804500000000, 0.0011224900000000 ] - [ 0.0006600400000000, 0.0012688300000000, 0.0029829200000000 ] - [ 0.0014708200000000, 0.0014274800000000, 0.0032951100000000 ] - [ -0.0380750000000000, 0.1668106900000000, -0.0096773800000000 ] - [ 0.0009949600000000, -0.0013375100000000, 0.0019712700000000 ] - [ -0.0003905200000000, -0.0081917600000000, -0.0002831500000000 ] - [ 0.0016596400000000, -0.0030663500000000, 0.0023470000000000 ] - [ 0.0011984700000000, -0.0020591400000000, 0.0025249800000000 ] - [ 0.0012737600000000, -0.0017023000000000, 0.0025627600000000 ] - [ 0.0012156500000000, -0.0026100000000000, 0.0024241400000000 ] - [ 0.0011879600000000, -0.0027248100000000, 0.0024774900000000 ] - [ 0.0033512800000000, -0.0008290200000000, -0.0063463600000000 ] - [ -0.0003489600000000, 0.0002649900000000, -0.0047695400000000 ] - [ 0.0013435700000000, -0.0009010200000000, -0.0045389200000000 ] - [ 0.0032005200000000, -0.0003177200000000, -0.0046381900000000 ] - [ 0.0018543200000000, -0.0004340700000000, -0.0044541800000000 ] - [ 0.0020451200000000, -0.0004412800000000, -0.0044842100000000 ] - [ 0.0018761800000000, -0.0004303500000000, -0.0046551400000000 ] - [ 0.0018748100000000, -0.0004395300000000, -0.0046579100000000 ] - [ 0.0019772700000000, 0.0003580800000000, -0.0044410900000000 ] - [ 0.0016645500000000, 0.0003139700000000, -0.0040957800000000 ] - [ 0.0019631800000000, 0.0004448100000000, -0.0046789400000000 ] - [ 0.0020941100000000, 0.0004666300000000, -0.0047816800000000 ] - [ 0.0021817100000000, 0.0013655700000000, 0.0009355400000000 ] - [ 0.0023055300000000, 0.0005404100000000, -0.0045707500000000 ] - [ 0.0023936400000000, -0.0019850800000000, -0.0041311800000000 ] - [ 0.0017783800000000, 0.0002414700000000, -0.0046554700000000 ] - [ 0.0033463300000000, 0.0000337600000000, -0.0002612300000000 ] - [ 0.0037670900000000, 0.0012517800000000, -0.0021839300000000 ] - [ 0.0033142500000000, -0.0004119700000000, -0.0000323100000000 ] - [ 0.0028259800000000, -0.0012236000000000, 0.0011339300000000 ] - [ 0.0042519800000000, 0.0012175400000000, 0.0023163300000000 ] - [ 0.0032425900000000, -0.0000502000000000, 0.0001356400000000 ] - [ 0.0028743500000000, -0.0009758000000000, -0.0009866300000000 ] - [ 0.0033233800000000, -0.0003886700000000, -0.0002304300000000 ] - [ 0.0036748300000000, 0.0019286600000000, -0.0007171300000000 ] - [ 0.0032117600000000, 0.0000946500000000, -0.0004024800000000 ] - [ 0.0035182900000000, -0.0004286500000000, -0.0001296900000000 ] - [ 0.0031261800000000, -0.0003489300000000, -0.0003014900000000 ] - [ 0.0032802000000000, 0.0003791300000000, -0.0000668600000000 ] - [ 0.0032245900000000, 0.0004180500000000, -0.0000356900000000 ] - [ 0.0032984500000000, 0.0001457700000000, -0.0000703700000000 ] - [ 0.0033660000000000, 0.0001241100000000, -0.0000782200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0119839800000000, -0.0065316700000000, 0.0047631300000000 ] - [ -0.0012887300000000, -0.0006434800000000, 0.0015136600000000 ] - [ -0.0015880800000000, -0.0024217900000000, 0.0013746700000000 ] - [ -0.0000933200000000, -0.0016996500000000, 0.0016639200000000 ] - [ -0.0006610600000000, -0.0010259200000000, 0.0017800500000000 ] - [ -0.0005805900000000, -0.0010097200000000, 0.0018093800000000 ] - [ -0.0006518600000000, -0.0013008900000000, 0.0018472200000000 ] - [ -0.0006456600000000, -0.0013191800000000, 0.0018195600000000 ] - [ -0.0012710400000000, 0.0016710900000000, 0.0021573300000000 ] - [ 0.0001634700000000, 0.0025915900000000, 0.0057450000000000 ] - [ -0.0004476600000000, 0.0009142200000000, 0.0015237200000000 ] - [ -0.0014292300000000, -0.0006450200000000, 0.0005885300000000 ] - [ -0.0011787200000000, 0.0016798000000000, 0.0008070800000000 ] - [ -0.0009219300000000, 0.0016052000000000, 0.0013952700000000 ] - [ -0.0011901000000000, 0.0002622700000000, 0.0025319000000000 ] - [ -0.0005309200000000, 0.0009561400000000, 0.0020010000000000 ] - [ -0.0077385800000000, 0.0005528900000000, 0.0041384300000000 ] - [ -0.0017975700000000, -0.0001025100000000, 0.0022863200000000 ] - [ -0.0019987900000000, -0.0015625800000000, 0.0001512800000000 ] - [ -0.0035871800000000, -0.0008627900000000, 0.0005418500000000 ] - [ -0.0032855900000000, -0.0000059700000000, 0.0004744200000000 ] - [ -0.0033836600000000, 0.0000291100000000, 0.0005733800000000 ] - [ -0.0033743200000000, -0.0003432700000000, 0.0010638300000000 ] - [ -0.0031615400000000, -0.0004074700000000, 0.0011291000000000 ] - [ -0.0061785200000000, -0.0128914500000000, 0.0129281600000000 ] - [ -0.0022269000000000, 0.0003985400000000, 0.0010129700000000 ] - [ -0.0024616100000000, -0.0046468900000000, -0.0003302600000000 ] - [ -0.0034159600000000, 0.0000096800000000, 0.0007479500000000 ] - [ -0.0031935700000000, 0.0003388000000000, 0.0008884000000000 ] - [ -0.0032126400000000, 0.0005299900000000, 0.0008122700000000 ] - [ -0.0033443900000000, 0.0000897600000000, 0.0008923900000000 ] - [ -0.0034629400000000, -0.0000951800000000, 0.0009317600000000 ] - [ -0.0372467900000000, 0.2292840000000000, -0.0450782800000000 ] - [ -0.0017355800000000, 0.0037123100000000, -0.0001500300000000 ] - [ -0.0018427300000000, -0.0012051900000000, -0.0001100400000000 ] - [ -0.0015884200000000, 0.0024202600000000, 0.0000495400000000 ] - [ -0.0017451600000000, 0.0031853200000000, 0.0000714500000000 ] - [ -0.0017800500000000, 0.0033719200000000, 0.0001234400000000 ] - [ -0.0017142200000000, 0.0028422500000000, 0.0001198700000000 ] - [ -0.0017374700000000, 0.0027569900000000, 0.0001491300000000 ] - [ -0.0013407600000000, 0.0002031700000000, 0.0007737100000000 ] - [ -0.0024058100000000, -0.0167211100000000, -0.0081866000000000 ] - [ -0.0017996100000000, -0.0000655700000000, 0.0010502600000000 ] - [ -0.0011482800000000, -0.0111175800000000, 0.0033767700000000 ] - [ -0.0017295900000000, 0.0004001300000000, 0.0016427300000000 ] - [ -0.0017300900000000, 0.0002783900000000, 0.0012528200000000 ] - [ -0.0018325000000000, 0.0000091100000000, 0.0010706600000000 ] - [ -0.0017792600000000, 0.0000885600000000, 0.0010785200000000 ] - [ -0.0012646800000000, -0.0019316300000000, -0.0001258000000000 ] - [ -0.0017955800000000, -0.0019400500000000, -0.0002595000000000 ] - [ -0.0020393700000000, -0.0037726800000000, 0.0000784900000000 ] - [ -0.0017272400000000, -0.0037386600000000, 0.0003672600000000 ] - [ -0.0022844600000000, -0.0019335700000000, 0.0007476500000000 ] - [ -0.0013263300000000, -0.0019366700000000, 0.0008355200000000 ] - [ -0.0016335100000000, -0.0037749300000000, -0.0003237300000000 ] - [ -0.0018571500000000, -0.0037384500000000, -0.0000960400000000 ] - [ -0.0014290000000000, -0.0002794400000000, 0.0016541500000000 ] - [ -0.0019001100000000, -0.0000702100000000, 0.0018592300000000 ] - [ -0.0018994200000000, -0.0002044300000000, 0.0009504700000000 ] - [ -0.0016268000000000, -0.0002701500000000, 0.0009179000000000 ] - [ -0.0042555000000000, 0.0001895000000000, -0.0002316200000000 ] - [ -0.0005020400000000, -0.0000076200000000, -0.0011400200000000 ] - [ -0.0010838800000000, -0.0014453000000000, 0.0018567600000000 ] - [ -0.0025735700000000, -0.0013080900000000, 0.0015868100000000 ] - [ 0.0005598100000000, -0.0008273100000000, -0.0008943900000000 ] - [ -0.0056932600000000, -0.0192273500000000, 0.0257138500000000 ] - [ 0.0010868500000000, -0.0004272500000000, -0.0012842300000000 ] - [ 0.0000672000000000, 0.0053397300000000, -0.0005901900000000 ] - [ 0.0011091800000000, -0.0007057900000000, -0.0010573400000000 ] - [ 0.0009832000000000, -0.0006783000000000, -0.0012412300000000 ] - [ 0.0008921900000000, -0.0005749300000000, -0.0017689100000000 ] - [ 0.0010142900000000, -0.0006935300000000, -0.0014757800000000 ] - [ -0.0012370000000000, 0.0013194800000000, -0.0045583100000000 ] - [ 0.0054353300000000, 0.0005924200000000, -0.0024051800000000 ] - [ 0.0015577000000000, 0.0014321900000000, -0.0008587800000000 ] - [ -0.0004108300000000, 0.0014365000000000, -0.0006465700000000 ] - [ 0.0011398600000000, 0.0005780900000000, -0.0012380200000000 ] - [ 0.0008654800000000, 0.0006493400000000, -0.0012143800000000 ] - [ 0.0009694600000000, 0.0009594200000000, -0.0015191300000000 ] - [ 0.0010635500000000, 0.0009338100000000, -0.0014916500000000 ] - [ 0.0016758400000000, 0.0001539600000000, 0.0007603500000000 ] - [ 0.0000132000000000, 0.0009638200000000, 0.0014300700000000 ] - [ 0.0008635400000000, 0.0033765500000000, 0.0032781700000000 ] - [ 0.0020175800000000, 0.0032619200000000, 0.0027600900000000 ] - [ 0.0010336000000000, 0.0003306900000000, 0.0034364200000000 ] - [ 0.0013325500000000, 0.0004587200000000, 0.0036305100000000 ] - [ 0.0017400800000000, 0.0034540600000000, 0.0017849800000000 ] - [ 0.0009313500000000, 0.0032963900000000, 0.0014698300000000 ] - [ 0.0374653000000000, -0.1614722500000000, 0.0133490400000000 ] - [ 0.0014214300000000, -0.0033826600000000, 0.0027920900000000 ] - [ 0.0027962000000000, 0.0034794700000000, 0.0050541300000000 ] - [ 0.0007412600000000, -0.0016654100000000, 0.0024142600000000 ] - [ 0.0012031900000000, -0.0026639900000000, 0.0022386200000000 ] - [ 0.0011276000000000, -0.0030175000000000, 0.0022001500000000 ] - [ 0.0011850800000000, -0.0021190500000000, 0.0023393900000000 ] - [ 0.0012124900000000, -0.0020062000000000, 0.0022846800000000 ] - [ 0.0005302800000000, -0.0000014300000000, -0.0029461600000000 ] - [ 0.0041983400000000, -0.0010891700000000, -0.0045073700000000 ] - [ 0.0025306500000000, 0.0000624300000000, -0.0047429200000000 ] - [ 0.0006619700000000, -0.0005202400000000, -0.0046426500000000 ] - [ 0.0020180100000000, -0.0003959700000000, -0.0048249900000000 ] - [ 0.0018269100000000, -0.0003884600000000, -0.0047927200000000 ] - [ 0.0019965000000000, -0.0004027100000000, -0.0046235800000000 ] - [ 0.0019977400000000, -0.0003921500000000, -0.0046209300000000 ] - [ 0.0018969500000000, 0.0004739300000000, -0.0048348900000000 ] - [ 0.0022042600000000, 0.0005159800000000, -0.0051724600000000 ] - [ 0.0019091700000000, 0.0003898200000000, -0.0046008000000000 ] - [ 0.0017795500000000, 0.0003674800000000, -0.0044988200000000 ] - [ 0.0016769000000000, -0.0005438900000000, -0.0103499700000000 ] - [ 0.0015712800000000, 0.0002916600000000, -0.0047102200000000 ] - [ 0.0014964600000000, 0.0027970100000000, -0.0051399000000000 ] - [ 0.0020909400000000, 0.0005911200000000, -0.0046236900000000 ] - [ 0.0032576100000000, -0.0005205300000000, -0.0000152800000000 ] - [ 0.0028401100000000, -0.0017179200000000, 0.0018870100000000 ] - [ 0.0032895200000000, -0.0000788100000000, -0.0002426100000000 ] - [ 0.0037830300000000, 0.0007304600000000, -0.0014194900000000 ] - [ 0.0023649100000000, -0.0016887300000000, -0.0025688900000000 ] - [ 0.0033616900000000, -0.0004387400000000, -0.0004110900000000 ] - [ 0.0037348700000000, 0.0004787500000000, 0.0007132500000000 ] - [ 0.0032789100000000, -0.0001017800000000, -0.0000442500000000 ] - [ 0.0029300400000000, -0.0014293600000000, 0.0004332900000000 ] - [ 0.0033166100000000, 0.0004025500000000, 0.0001015000000000 ] - [ 0.0030873700000000, 0.0009187800000000, -0.0001450800000000 ] - [ 0.0034723700000000, 0.0008398800000000, 0.0000253400000000 ] - [ 0.0033226000000000, 0.0001151300000000, -0.0002091000000000 ] - [ 0.0033774700000000, 0.0000743500000000, -0.0002387000000000 ] - [ 0.0033052800000000, 0.0003447100000000, -0.0002043800000000 ] - [ 0.0032385900000000, 0.0003666000000000, -0.0001971400000000 ]- atom: 33 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ -0.0048957500000000, 0.0042669200000000, -0.0034059200000000 ] - [ -0.0028272000000000, -0.0023191800000000, 0.0012753800000000 ] - [ -0.0002644400000000, -0.0013023900000000, 0.0006389500000000 ] - [ -0.0011295100000000, -0.0008653700000000, 0.0012471100000000 ] - [ -0.0007578200000000, -0.0012068700000000, 0.0021449200000000 ] - [ -0.0004423400000000, -0.0011147300000000, 0.0022721400000000 ] - [ -0.0006906600000000, -0.0011860400000000, 0.0021419200000000 ] - [ -0.0004910300000000, -0.0012422900000000, 0.0022108200000000 ] - [ -0.0027151200000000, 0.0014840200000000, 0.0022631100000000 ] - [ 0.0038716700000000, 0.0010237800000000, 0.0089261000000000 ] - [ -0.0009293300000000, 0.0011067300000000, 0.0017015200000000 ] - [ -0.0000537400000000, 0.0014944400000000, 0.0021732200000000 ] - [ -0.0014462200000000, 0.0009038100000000, 0.0051397600000000 ] - [ -0.0006905300000000, 0.0010981100000000, 0.0020292300000000 ] - [ -0.0008303400000000, 0.0008882500000000, 0.0024019600000000 ] - [ -0.0007287700000000, 0.0012224400000000, 0.0017879400000000 ] - [ -0.0129590200000000, -0.0018533700000000, 0.0075100400000000 ] - [ -0.0045335600000000, 0.0000849100000000, -0.0004519600000000 ] - [ -0.0036165900000000, 0.0000776700000000, 0.0008422100000000 ] - [ -0.0031879300000000, -0.0002842400000000, 0.0005426900000000 ] - [ -0.0039955200000000, -0.0000178400000000, 0.0022879000000000 ] - [ -0.0030280900000000, -0.0002036400000000, 0.0011838200000000 ] - [ -0.0035033800000000, -0.0001662900000000, 0.0012777200000000 ] - [ -0.0031293800000000, -0.0002392300000000, 0.0010125300000000 ] - [ -0.0027756100000000, -0.0117950200000000, 0.0054182700000000 ] - [ -0.0044602800000000, 0.0001819500000000, 0.0005128400000000 ] - [ -0.0033571000000000, 0.0031747400000000, -0.0004059900000000 ] - [ -0.0035075000000000, 0.0003455400000000, 0.0003669300000000 ] - [ -0.0034561400000000, 0.0002480700000000, 0.0013920600000000 ] - [ -0.0032331200000000, 0.0002709700000000, 0.0015628700000000 ] - [ -0.0034604600000000, 0.0000673300000000, 0.0012850400000000 ] - [ -0.0032525700000000, -0.0000384000000000, 0.0015008700000000 ] - [ 0.0390724700000000, 0.0170435400000000, -0.0853161200000000 ] - [ -0.0025789200000000, 0.0031580100000000, -0.0005252200000000 ] - [ -0.0014566600000000, 0.0030567400000000, -0.0014236500000000 ] - [ -0.0020352300000000, 0.0030923400000000, -0.0003017700000000 ] - [ -0.0019471600000000, 0.0029758400000000, 0.0005794800000000 ] - [ -0.0015464300000000, 0.0029137800000000, 0.0011581600000000 ] - [ -0.0018070500000000, 0.0029594500000000, 0.0003335100000000 ] - [ -0.0016604400000000, 0.0029176100000000, 0.0005196400000000 ] - [ -0.0025097600000000, 0.0000945700000000, 0.0003500000000000 ] - [ 0.0004792700000000, 0.0090538900000000, 0.0022525400000000 ] - [ -0.0024658300000000, -0.0000483700000000, 0.0005650400000000 ] - [ -0.0006057600000000, -0.0040285300000000, 0.0011538300000000 ] - [ -0.0015573700000000, 0.0002823400000000, 0.0019103500000000 ] - [ -0.0018986400000000, 0.0002056200000000, 0.0015410000000000 ] - [ -0.0015949700000000, 0.0005384100000000, 0.0018302800000000 ] - [ -0.0019254300000000, 0.0003401200000000, 0.0015268700000000 ] - [ -0.0021515700000000, -0.0021043400000000, 0.0007520200000000 ] - [ -0.0010691300000000, -0.0026316500000000, -0.0001295300000000 ] - [ -0.0019086400000000, -0.0033572200000000, 0.0003842300000000 ] - [ -0.0015326200000000, -0.0030390400000000, 0.0000188900000000 ] - [ -0.0023576200000000, -0.0034255500000000, 0.0005906000000000 ] - [ -0.0012823400000000, -0.0032068100000000, -0.0002952600000000 ] - [ -0.0019528400000000, -0.0027897500000000, 0.0003489200000000 ] - [ -0.0015374700000000, -0.0027532900000000, 0.0000168600000000 ] - [ -0.0007468000000000, -0.0005560900000000, 0.0018290600000000 ] - [ -0.0019832000000000, -0.0003536000000000, 0.0028572200000000 ] - [ -0.0016585100000000, -0.0002230500000000, 0.0012650400000000 ] - [ -0.0018282800000000, -0.0001710100000000, 0.0013799700000000 ] - [ -0.0001105800000000, 0.0001195300000000, 0.0010636700000000 ] - [ -0.0039182900000000, 0.0012843100000000, 0.0048764100000000 ] - [ -0.0015173000000000, 0.0002358500000000, 0.0005758500000000 ] - [ -0.0023447300000000, -0.0007996700000000, 0.0011733300000000 ] - [ 0.0020986100000000, -0.0006231100000000, -0.0008001300000000 ] - [ -0.0106234600000000, -0.0248445100000000, 0.0432877900000000 ] - [ 0.0011663500000000, -0.0007141600000000, -0.0009889000000000 ] - [ 0.0013665700000000, -0.0027210000000000, -0.0011694500000000 ] - [ 0.0002710100000000, -0.0009877300000000, -0.0026994500000000 ] - [ 0.0014987100000000, -0.0007489600000000, -0.0018516600000000 ] - [ 0.0007610000000000, -0.0005984900000000, -0.0019061200000000 ] - [ 0.0012124200000000, -0.0006581000000000, -0.0015828100000000 ] - [ 0.0020389300000000, 0.0002297400000000, 0.0009394100000000 ] - [ 0.0033392900000000, 0.0015520600000000, -0.0018973300000000 ] - [ 0.0008825700000000, 0.0003333000000000, -0.0006956400000000 ] - [ 0.0014229600000000, -0.0007632700000000, -0.0010981100000000 ] - [ 0.0008162500000000, 0.0006306000000000, -0.0016936800000000 ] - [ 0.0011657000000000, 0.0004534000000000, -0.0020352700000000 ] - [ 0.0008253400000000, 0.0009945000000000, -0.0016568900000000 ] - [ 0.0011617900000000, 0.0011431800000000, -0.0019226500000000 ] - [ 0.0033530700000000, -0.0003071300000000, -0.0017179800000000 ] - [ -0.0031815000000000, 0.0022696800000000, 0.0039192500000000 ] - [ 0.0015791400000000, 0.0026723100000000, 0.0021350100000000 ] - [ 0.0004800300000000, 0.0024895500000000, 0.0024725500000000 ] - [ 0.0024612300000000, 0.0033786600000000, 0.0004385200000000 ] - [ 0.0009828500000000, 0.0025626000000000, 0.0019511200000000 ] - [ 0.0015470700000000, 0.0022718300000000, 0.0018892300000000 ] - [ 0.0011751000000000, 0.0021815000000000, 0.0024625600000000 ] - [ -0.0124588800000000, 0.0055290100000000, 0.0180231400000000 ] - [ 0.0033111600000000, -0.0026710800000000, 0.0031654900000000 ] - [ 0.0003030300000000, -0.0021511800000000, 0.0062054700000000 ] - [ 0.0019281000000000, -0.0023458700000000, 0.0032489000000000 ] - [ 0.0014350900000000, -0.0023795600000000, 0.0017125300000000 ] - [ 0.0010107100000000, -0.0023983700000000, 0.0013065900000000 ] - [ 0.0013423700000000, -0.0023739800000000, 0.0017373900000000 ] - [ 0.0010987300000000, -0.0023659600000000, 0.0013707400000000 ] - [ 0.0027717400000000, -0.0008079800000000, -0.0049407500000000 ] - [ 0.0003910300000000, -0.0005008500000000, -0.0044226100000000 ] - [ 0.0026121400000000, 0.0008371300000000, -0.0041107100000000 ] - [ 0.0009269400000000, -0.0003309600000000, -0.0045886500000000 ] - [ 0.0019360500000000, -0.0003117700000000, -0.0051128600000000 ] - [ 0.0019552000000000, -0.0004647400000000, -0.0048771400000000 ] - [ 0.0018816200000000, -0.0006144200000000, -0.0050199300000000 ] - [ 0.0019966300000000, -0.0005205400000000, -0.0048345400000000 ] - [ 0.0019660200000000, 0.0004925100000000, -0.0051223000000000 ] - [ 0.0021243800000000, 0.0006935400000000, -0.0059592200000000 ] - [ 0.0019422800000000, 0.0003706100000000, -0.0047910100000000 ] - [ 0.0019114700000000, 0.0003761600000000, -0.0049385100000000 ] - [ 0.0057605200000000, 0.0040864000000000, 0.0041725900000000 ] - [ 0.0029751200000000, 0.0004887600000000, -0.0043839200000000 ] - [ 0.0012825700000000, 0.0018013900000000, -0.0047009900000000 ] - [ 0.0022773000000000, 0.0004766100000000, -0.0044904700000000 ] - [ 0.0032966800000000, -0.0005326500000000, -0.0001090000000000 ] - [ 0.0036001900000000, -0.0008147300000000, -0.0012057800000000 ] - [ 0.0033021900000000, -0.0003033700000000, -0.0001492800000000 ] - [ 0.0032259600000000, 0.0000304900000000, -0.0006366000000000 ] - [ 0.0021953400000000, -0.0004901700000000, -0.0010932500000000 ] - [ 0.0037747700000000, -0.0000072400000000, -0.0001619100000000 ] - [ 0.0030899900000000, -0.0007525200000000, -0.0006496800000000 ] - [ 0.0035918200000000, -0.0001922400000000, -0.0001674400000000 ] - [ 0.0041223900000000, 0.0007296500000000, 0.0017403300000000 ] - [ -0.0061312600000000, 0.0008962800000000, -0.0038191100000000 ] - [ 0.0034658900000000, 0.0001469100000000, 0.0002184400000000 ] - [ 0.0032161800000000, 0.0002932900000000, 0.0002984700000000 ] - [ 0.0032091100000000, 0.0003168900000000, -0.0008238200000000 ] - [ 0.0034254500000000, 0.0001126600000000, -0.0006987300000000 ] - [ 0.0032454900000000, 0.0003079400000000, -0.0004235500000000 ] - [ 0.0033026700000000, 0.0002587200000000, -0.0003949000000000 ]- atom: 33 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ 0.0036438900000000, -0.0066129600000000, 0.0068512800000000 ] - [ 0.0015616400000000, -0.0000145000000000, 0.0022071600000000 ] - [ -0.0010141500000000, -0.0010480500000000, 0.0028421100000000 ] - [ -0.0001489800000000, -0.0014817800000000, 0.0022377300000000 ] - [ -0.0005222300000000, -0.0011395300000000, 0.0013390300000000 ] - [ -0.0008376300000000, -0.0012321200000000, 0.0012142600000000 ] - [ -0.0005895500000000, -0.0011614200000000, 0.0013422700000000 ] - [ -0.0007875200000000, -0.0011052300000000, 0.0012740800000000 ] - [ 0.0014187600000000, 0.0008688700000000, 0.0012262600000000 ] - [ -0.0051229600000000, 0.0013182600000000, -0.0053752400000000 ] - [ -0.0003486800000000, 0.0012407700000000, 0.0017816200000000 ] - [ -0.0012314300000000, 0.0008506000000000, 0.0013068700000000 ] - [ 0.0001732200000000, 0.0014505800000000, -0.0016854200000000 ] - [ -0.0005853600000000, 0.0012499300000000, 0.0014572700000000 ] - [ -0.0004537200000000, 0.0014610300000000, 0.0010829000000000 ] - [ -0.0005475900000000, 0.0011267500000000, 0.0017002000000000 ] - [ 0.0062702000000000, 0.0013508400000000, -0.0057717900000000 ] - [ -0.0020116200000000, -0.0005338400000000, 0.0020898000000000 ] - [ -0.0029326700000000, -0.0005317100000000, 0.0008117300000000 ] - [ -0.0033680400000000, -0.0001685700000000, 0.0011133100000000 ] - [ -0.0025557300000000, -0.0004333600000000, -0.0006349000000000 ] - [ -0.0035247000000000, -0.0002465300000000, 0.0004796600000000 ] - [ -0.0030552800000000, -0.0002830300000000, 0.0003819700000000 ] - [ -0.0034239600000000, -0.0002108100000000, 0.0006465600000000 ] - [ -0.0037954800000000, 0.0123611100000000, -0.0037912200000000 ] - [ -0.0020894500000000, 0.0002688900000000, 0.0011446500000000 ] - [ -0.0032003200000000, -0.0027252500000000, 0.0020591300000000 ] - [ -0.0030455900000000, 0.0001053100000000, 0.0012908900000000 ] - [ -0.0031001700000000, 0.0002037800000000, 0.0002668500000000 ] - [ -0.0033211400000000, 0.0001812900000000, 0.0000944200000000 ] - [ -0.0030956700000000, 0.0003820000000000, 0.0003741900000000 ] - [ -0.0033033900000000, 0.0004885700000000, 0.0001568600000000 ] - [ -0.0428951100000000, -0.0083812300000000, 0.0833689900000000 ] - [ -0.0009084800000000, 0.0028381600000000, 0.0006215500000000 ] - [ -0.0020295600000000, 0.0029378700000000, 0.0015222800000000 ] - [ -0.0014499800000000, 0.0029058400000000, 0.0003993800000000 ] - [ -0.0015377000000000, 0.0030216000000000, -0.0004812100000000 ] - [ -0.0019392200000000, 0.0030833900000000, -0.0010616800000000 ] - [ -0.0016782100000000, 0.0030407400000000, -0.0002384800000000 ] - [ -0.0018250600000000, 0.0030795500000000, -0.0004214900000000 ] - [ -0.0010440400000000, 0.0002471300000000, 0.0018162700000000 ] - [ -0.0040048500000000, -0.0086955800000000, -0.0000949800000000 ] - [ -0.0010957600000000, 0.0003893800000000, 0.0015985600000000 ] - [ -0.0029520900000000, 0.0043699400000000, 0.0010367100000000 ] - [ -0.0020012500000000, 0.0000623600000000, 0.0002604900000000 ] - [ -0.0016583200000000, 0.0001337200000000, 0.0006274100000000 ] - [ -0.0019644000000000, -0.0001969400000000, 0.0003404100000000 ] - [ -0.0016321100000000, 0.0000016100000000, 0.0006404600000000 ] - [ -0.0013321800000000, -0.0038844800000000, -0.0006530000000000 ] - [ -0.0024155900000000, -0.0033648000000000, 0.0002261000000000 ] - [ -0.0015753700000000, -0.0026441800000000, -0.0002859100000000 ] - [ -0.0019532000000000, -0.0029573900000000, 0.0000775300000000 ] - [ -0.0011266500000000, -0.0025665900000000, -0.0004913000000000 ] - [ -0.0022024100000000, -0.0027898700000000, 0.0003949500000000 ] - [ -0.0015326500000000, -0.0032084900000000, -0.0002512200000000 ] - [ -0.0019458400000000, -0.0032412600000000, 0.0000836100000000 ] - [ -0.0028064100000000, 0.0002119200000000, 0.0003397300000000 ] - [ -0.0015701800000000, 0.0000105500000000, -0.0006773700000000 ] - [ -0.0018996400000000, -0.0001182500000000, 0.0009015800000000 ] - [ -0.0017281200000000, -0.0001685800000000, 0.0007861300000000 ] - [ -0.0034238200000000, -0.0004671500000000, 0.0010970200000000 ] - [ 0.0003803300000000, -0.0016416500000000, -0.0027323700000000 ] - [ -0.0020384800000000, -0.0005779100000000, 0.0015952900000000 ] - [ -0.0012130100000000, 0.0004561600000000, 0.0009955700000000 ] - [ -0.0000891600000000, -0.0007981000000000, -0.0018084100000000 ] - [ 0.0124355200000000, 0.0217982000000000, -0.0437817000000000 ] - [ 0.0008341300000000, -0.0007047900000000, -0.0016273300000000 ] - [ 0.0006330800000000, 0.0013178200000000, -0.0014441300000000 ] - [ 0.0017328800000000, -0.0004282500000000, 0.0000806700000000 ] - [ 0.0004990600000000, -0.0006701300000000, -0.0007660600000000 ] - [ 0.0012391500000000, -0.0008216700000000, -0.0007122900000000 ] - [ 0.0007876300000000, -0.0007609700000000, -0.0010348800000000 ] - [ -0.0000447200000000, 0.0011877500000000, -0.0035667300000000 ] - [ -0.0013326000000000, -0.0001401800000000, -0.0007177400000000 ] - [ 0.0011160200000000, 0.0010779400000000, -0.0019170100000000 ] - [ 0.0005813700000000, 0.0021820000000000, -0.0015208200000000 ] - [ 0.0011848100000000, 0.0007836500000000, -0.0009214800000000 ] - [ 0.0008346300000000, 0.0009601500000000, -0.0005820700000000 ] - [ 0.0011762800000000, 0.0004223600000000, -0.0009580300000000 ] - [ 0.0008382500000000, 0.0002752500000000, -0.0006942800000000 ] - [ -0.0009515800000000, 0.0050176000000000, 0.0064632100000000 ] - [ 0.0055783400000000, 0.0024598600000000, 0.0008493100000000 ] - [ 0.0008200500000000, 0.0020567300000000, 0.0026334500000000 ] - [ 0.0019263400000000, 0.0022361400000000, 0.0022932800000000 ] - [ -0.0000603700000000, 0.0013441600000000, 0.0043259800000000 ] - [ 0.0014109600000000, 0.0021687600000000, 0.0027992200000000 ] - [ 0.0008574300000000, 0.0024545800000000, 0.0028723100000000 ] - [ 0.0012241200000000, 0.0025437700000000, 0.0022971000000000 ] - [ 0.0151717600000000, -0.0111689900000000, -0.0132748400000000 ] - [ -0.0009118900000000, -0.0020484300000000, 0.0015981700000000 ] - [ 0.0020904300000000, -0.0025687000000000, -0.0014415600000000 ] - [ 0.0004748500000000, -0.0023797200000000, 0.0015182000000000 ] - [ 0.0009672500000000, -0.0023475000000000, 0.0030497000000000 ] - [ 0.0013913900000000, -0.0023284300000000, 0.0034566800000000 ] - [ 0.0010617300000000, -0.0023515900000000, 0.0030247900000000 ] - [ 0.0013026900000000, -0.0023612800000000, 0.0033917600000000 ] - [ 0.0010946100000000, -0.0000228400000000, -0.0043308300000000 ] - [ 0.0034813500000000, -0.0003383300000000, -0.0048622000000000 ] - [ 0.0012643400000000, -0.0016583300000000, -0.0051665400000000 ] - [ 0.0029447900000000, -0.0004982300000000, -0.0046897100000000 ] - [ 0.0019375700000000, -0.0005194200000000, -0.0041663100000000 ] - [ 0.0019166700000000, -0.0003667900000000, -0.0044031100000000 ] - [ 0.0019913600000000, -0.0002154700000000, -0.0042595500000000 ] - [ 0.0018749900000000, -0.0003103700000000, -0.0044475100000000 ] - [ 0.0019071000000000, 0.0003411000000000, -0.0041601600000000 ] - [ 0.0017468900000000, 0.0001407700000000, -0.0033210400000000 ] - [ 0.0019293100000000, 0.0004610700000000, -0.0044891500000000 ] - [ 0.0019601300000000, 0.0004554400000000, -0.0043392600000000 ] - [ -0.0020745800000000, -0.0033968800000000, -0.0136557900000000 ] - [ 0.0008912300000000, 0.0003425000000000, -0.0048985600000000 ] - [ 0.0025953700000000, -0.0009749300000000, -0.0045784700000000 ] - [ 0.0015937500000000, 0.0003548000000000, -0.0047904800000000 ] - [ 0.0033068800000000, 0.0000417100000000, -0.0001660600000000 ] - [ 0.0030027200000000, 0.0003225200000000, 0.0009325300000000 ] - [ 0.0033014400000000, -0.0001846600000000, -0.0001269000000000 ] - [ 0.0033767100000000, -0.0005177200000000, 0.0003617000000000 ] - [ 0.0044102600000000, -0.0000003200000000, 0.0008156300000000 ] - [ 0.0028258500000000, -0.0004820300000000, -0.0001141100000000 ] - [ 0.0035150500000000, 0.0002619300000000, 0.0003730600000000 ] - [ 0.0030108800000000, -0.0002964000000000, -0.0001085600000000 ] - [ 0.0025025300000000, -0.0002416600000000, -0.0020023700000000 ] - [ 0.0131018700000000, -0.0004721800000000, 0.0036888700000000 ] - [ 0.0031377000000000, 0.0003443200000000, -0.0004951300000000 ] - [ 0.0033879200000000, 0.0001954500000000, -0.0005752300000000 ] - [ 0.0033934200000000, 0.0001726200000000, 0.0005475400000000 ] - [ 0.0031779200000000, 0.0003763700000000, 0.0004198200000000 ] - [ 0.0033581900000000, 0.0001808000000000, 0.0001485400000000 ] - [ 0.0033006500000000, 0.0002316900000000, 0.0001192900000000 ]- atom: 41 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ 0.0049993900000000, -0.0025866900000000, -0.0002666800000000 ] - [ 0.0105386900000000, 0.0029905800000000, 0.0144163400000000 ] - [ -0.0001246100000000, -0.0008586300000000, 0.0015745700000000 ] - [ -0.0010577400000000, -0.0011881000000000, 0.0018536200000000 ] - [ -0.0010378800000000, -0.0011869600000000, 0.0015160600000000 ] - [ -0.0001993900000000, -0.0011948300000000, 0.0023114400000000 ] - [ -0.0008926300000000, -0.0011603500000000, 0.0016136900000000 ] - [ -0.0003935500000000, -0.0011862600000000, 0.0019327200000000 ] - [ -0.0016831000000000, 0.0009444100000000, 0.0018589900000000 ] - [ 0.0003341800000000, 0.0014971900000000, 0.0017459100000000 ] - [ -0.0011799600000000, 0.0024494700000000, 0.0031101000000000 ] - [ 0.0010945600000000, 0.0010498700000000, 0.0014453600000000 ] - [ -0.0002794900000000, 0.0012458100000000, 0.0018423700000000 ] - [ -0.0008838400000000, 0.0010557700000000, 0.0017945700000000 ] - [ -0.0003641700000000, 0.0011512700000000, 0.0018970600000000 ] - [ -0.0008120800000000, 0.0012650500000000, 0.0016194300000000 ] - [ -0.0031403600000000, -0.0007466900000000, 0.0008491300000000 ] - [ -0.0033939300000000, 0.0004511600000000, 0.0004092600000000 ] - [ -0.0006870500000000, 0.0021447600000000, 0.0024120100000000 ] - [ 0.0020390600000000, -0.0044627500000000, -0.0022737300000000 ] - [ -0.0033835900000000, -0.0000531300000000, 0.0011031500000000 ] - [ -0.0032224600000000, -0.0002881300000000, 0.0008569400000000 ] - [ -0.0033837600000000, -0.0002777500000000, 0.0010327200000000 ] - [ -0.0031875500000000, -0.0001695500000000, 0.0006995800000000 ] - [ -0.0006378900000000, 0.0004483900000000, 0.0006270600000000 ] - [ -0.0067247400000000, -0.0008218600000000, -0.0021616900000000 ] - [ -0.0029292500000000, 0.0003151300000000, 0.0007598600000000 ] - [ -0.0035956300000000, 0.0001903400000000, 0.0009496600000000 ] - [ -0.0032893300000000, 0.0007223000000000, 0.0022212700000000 ] - [ -0.0027032600000000, 0.0002782700000000, 0.0007595000000000 ] - [ -0.0035639400000000, 0.0001893300000000, 0.0010159600000000 ] - [ -0.0030260300000000, 0.0002257100000000, 0.0006713200000000 ] - [ -0.0003165700000000, 0.0025553000000000, 0.0002314600000000 ] - [ -0.0057187000000000, 0.0036775600000000, -0.0002053400000000 ] - [ -0.0008423000000000, 0.0030196200000000, -0.0001197400000000 ] - [ -0.0032232400000000, 0.0023492800000000, 0.0003856600000000 ] - [ -0.0019818800000000, 0.0029459200000000, 0.0001472100000000 ] - [ -0.0014908200000000, 0.0029474800000000, 0.0000946400000000 ] - [ -0.0019734000000000, 0.0030502300000000, 0.0001043300000000 ] - [ -0.0015117600000000, 0.0029985700000000, 0.0000445200000000 ] - [ -0.0672312800000000, -0.0048210600000000, -0.0320746200000000 ] - [ -0.0006268400000000, 0.0001717600000000, 0.0012101400000000 ] - [ -0.0022039400000000, 0.0001598200000000, 0.0009273100000000 ] - [ -0.0013268800000000, 0.0002019300000000, 0.0011794700000000 ] - [ -0.0014523200000000, 0.0002357300000000, 0.0011731200000000 ] - [ -0.0020708500000000, 0.0001090900000000, 0.0013574000000000 ] - [ -0.0016259500000000, 0.0002007500000000, 0.0011048600000000 ] - [ -0.0019226800000000, 0.0002025000000000, 0.0011497100000000 ] - [ 0.0006014300000000, -0.0054917200000000, 0.0039900300000000 ] - [ 0.0001969000000000, -0.0017251300000000, -0.0011436700000000 ] - [ -0.0017199200000000, -0.0022982000000000, 0.0003966200000000 ] - [ -0.0016633800000000, -0.0037920700000000, -0.0006074600000000 ] - [ -0.0016237800000000, -0.0026425800000000, 0.0014475200000000 ] - [ -0.0017481000000000, -0.0031176300000000, -0.0002060800000000 ] - [ -0.0017382600000000, -0.0031184900000000, 0.0002058200000000 ] - [ -0.0017436500000000, -0.0028470300000000, -0.0000134900000000 ] - [ -0.0018983600000000, 0.0002438100000000, 0.0006527800000000 ] - [ -0.0017402200000000, -0.0009436900000000, 0.0016337500000000 ] - [ -0.0017272400000000, -0.0002491000000000, 0.0003529900000000 ] - [ -0.0016832000000000, -0.0000028300000000, 0.0018068300000000 ] - [ -0.0019035600000000, -0.0001925800000000, 0.0011283100000000 ] - [ -0.0017353100000000, 0.0002867600000000, 0.0015494700000000 ] - [ -0.0017300300000000, -0.0000315500000000, 0.0003005100000000 ] - [ -0.0016798100000000, -0.0009437500000000, 0.0017512200000000 ] - [ 0.0020056100000000, -0.0009711000000000, -0.0009866100000000 ] - [ 0.0002233200000000, -0.0006587600000000, -0.0013551000000000 ] - [ 0.0042720000000000, -0.0108016600000000, -0.0005729000000000 ] - [ -0.0010670600000000, -0.0005119000000000, -0.0011702100000000 ] - [ 0.0008053300000000, -0.0007147500000000, -0.0013956100000000 ] - [ 0.0012314900000000, -0.0007141300000000, -0.0014254600000000 ] - [ 0.0007617500000000, -0.0007568300000000, -0.0013521000000000 ] - [ 0.0012597200000000, -0.0006963400000000, -0.0013448700000000 ] - [ 0.0014814700000000, 0.0006776800000000, 0.0004181500000000 ] - [ -0.0018117000000000, 0.0028366200000000, -0.0049090400000000 ] - [ 0.0012490100000000, 0.0006331400000000, -0.0011266200000000 ] - [ 0.0007729100000000, 0.0005013200000000, -0.0013842700000000 ] - [ 0.0006414600000000, 0.0010414800000000, -0.0002550300000000 ] - [ 0.0012674400000000, 0.0002056400000000, -0.0025515500000000 ] - [ 0.0008638800000000, 0.0007101300000000, -0.0009456500000000 ] - [ 0.0011219000000000, 0.0008381800000000, -0.0016453800000000 ] - [ 0.0022303700000000, 0.0052521000000000, 0.0020832700000000 ] - [ 0.0004004400000000, 0.0004878700000000, 0.0027585900000000 ] - [ 0.0021200900000000, 0.0007330700000000, 0.0004235800000000 ] - [ -0.0002526300000000, 0.0035054000000000, 0.0053738500000000 ] - [ 0.0007563000000000, 0.0017987900000000, 0.0018362700000000 ] - [ 0.0014281300000000, 0.0025605500000000, 0.0024721000000000 ] - [ 0.0009312300000000, 0.0026014400000000, 0.0017775900000000 ] - [ 0.0014149200000000, 0.0020315600000000, 0.0028027600000000 ] - [ -0.0028560000000000, -0.0025128500000000, 0.0015511800000000 ] - [ 0.0244971500000000, 0.0121095900000000, 0.0288923800000000 ] - [ 0.0004517900000000, -0.0024608800000000, 0.0023813600000000 ] - [ 0.0016201300000000, -0.0023274100000000, 0.0024152300000000 ] - [ 0.0019948100000000, -0.0020700300000000, 0.0019416900000000 ] - [ 0.0006308800000000, -0.0023952500000000, 0.0023506600000000 ] - [ 0.0015793700000000, -0.0023988200000000, 0.0022733600000000 ] - [ 0.0008320900000000, -0.0023942000000000, 0.0024064800000000 ] - [ 0.0250916200000000, -0.0008453600000000, -0.0065504600000000 ] - [ 0.0005754800000000, -0.0005449900000000, -0.0032337400000000 ] - [ 0.0021833500000000, -0.0004491400000000, -0.0045801800000000 ] - [ 0.0017480000000000, -0.0005069000000000, -0.0047100500000000 ] - [ 0.0017517200000000, -0.0002535900000000, -0.0048168300000000 ] - [ 0.0020581000000000, -0.0004933500000000, -0.0047117900000000 ] - [ 0.0018467600000000, -0.0004218000000000, -0.0046833800000000 ] - [ 0.0020083300000000, -0.0004418600000000, -0.0046781400000000 ] - [ 0.0023051600000000, 0.0004433400000000, -0.0047151500000000 ] - [ 0.0015302800000000, 0.0003940600000000, -0.0045544900000000 ] - [ 0.0023281600000000, 0.0002998600000000, -0.0049744400000000 ] - [ 0.0014724800000000, 0.0003493900000000, -0.0045391400000000 ] - [ 0.0016849900000000, 0.0004214500000000, -0.0045928000000000 ] - [ 0.0023281500000000, 0.0003225700000000, -0.0048016100000000 ] - [ 0.0015183000000000, 0.0004219100000000, -0.0046159000000000 ] - [ 0.0024215400000000, 0.0003294300000000, -0.0045476400000000 ] - [ 0.0014389300000000, -0.0003642800000000, -0.0035234000000000 ] - [ 0.0022678400000000, -0.0002900800000000, -0.0001590700000000 ] - [ 0.0036980300000000, -0.0003238500000000, -0.0000630500000000 ] - [ 0.0029686300000000, -0.0002306400000000, -0.0001492900000000 ] - [ 0.0029596800000000, -0.0003039000000000, -0.0001881600000000 ] - [ 0.0039948300000000, 0.0000592800000000, 0.0000640000000000 ] - [ 0.0031775100000000, -0.0002433300000000, -0.0001404000000000 ] - [ 0.0034249800000000, -0.0002829400000000, -0.0001990400000000 ] - [ 0.0044909800000000, 0.0002799600000000, -0.0004995700000000 ] - [ 0.0020607400000000, -0.0012533000000000, 0.0000572100000000 ] - [ 0.0038694100000000, 0.0003371200000000, -0.0000859900000000 ] - [ 0.0025989100000000, 0.0008435400000000, -0.0009161300000000 ] - [ 0.0031798400000000, 0.0002947600000000, -0.0000637800000000 ] - [ 0.0034006900000000, 0.0002591300000000, -0.0003678400000000 ] - [ 0.0031755800000000, 0.0003736600000000, -0.0000070800000000 ] - [ 0.0034105600000000, 0.0001084400000000, -0.0003436100000000 ]- atom: 41 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ -0.0062152100000000, 0.0002218100000000, 0.0037320200000000 ] - [ -0.0119578400000000, -0.0054198400000000, -0.0111289200000000 ] - [ -0.0011550500000000, -0.0014908200000000, 0.0019088500000000 ] - [ -0.0002145000000000, -0.0011600900000000, 0.0016299400000000 ] - [ -0.0002364500000000, -0.0011613000000000, 0.0019714900000000 ] - [ -0.0010809200000000, -0.0011528200000000, 0.0011785300000000 ] - [ -0.0003875000000000, -0.0011882500000000, 0.0018744500000000 ] - [ -0.0008861600000000, -0.0011622700000000, 0.0015553700000000 ] - [ 0.0003977900000000, 0.0014147100000000, 0.0016271700000000 ] - [ -0.0016105200000000, 0.0008521500000000, 0.0017407900000000 ] - [ -0.0001123100000000, -0.0000957700000000, 0.0003674000000000 ] - [ -0.0023726400000000, 0.0013002100000000, 0.0020431100000000 ] - [ -0.0009968300000000, 0.0011024100000000, 0.0016439700000000 ] - [ -0.0003959900000000, 0.0012957600000000, 0.0016974100000000 ] - [ -0.0009119100000000, 0.0011988800000000, 0.0015899200000000 ] - [ -0.0004673900000000, 0.0010828200000000, 0.0018711800000000 ] - [ -0.0034215900000000, 0.0002974700000000, 0.0008105100000000 ] - [ -0.0031616600000000, -0.0009062100000000, 0.0012449700000000 ] - [ -0.0058318600000000, -0.0025745700000000, -0.0007388200000000 ] - [ -0.0086077000000000, 0.0040582700000000, 0.0039441100000000 ] - [ -0.0031704900000000, -0.0003972600000000, 0.0005583300000000 ] - [ -0.0033364500000000, -0.0001602900000000, 0.0008078800000000 ] - [ -0.0031724600000000, -0.0001717300000000, 0.0006280500000000 ] - [ -0.0033708900000000, -0.0002793100000000, 0.0009615700000000 ] - [ -0.0059126200000000, 0.0000082100000000, 0.0010258200000000 ] - [ 0.0001610500000000, 0.0012802800000000, 0.0038655200000000 ] - [ -0.0036277300000000, 0.0001355900000000, 0.0008980100000000 ] - [ -0.0029633300000000, 0.0002599900000000, 0.0007125800000000 ] - [ -0.0032667300000000, -0.0002734200000000, -0.0005630400000000 ] - [ -0.0038508800000000, 0.0001736600000000, 0.0009025200000000 ] - [ -0.0029929700000000, 0.0002630000000000, 0.0006407100000000 ] - [ -0.0035320500000000, 0.0002262500000000, 0.0009876400000000 ] - [ -0.0031638200000000, 0.0034371900000000, -0.0001335000000000 ] - [ 0.0022362000000000, 0.0023510400000000, 0.0003182200000000 ] - [ -0.0026414900000000, 0.0029820400000000, 0.0002123900000000 ] - [ -0.0002598800000000, 0.0036156700000000, -0.0002768000000000 ] - [ -0.0015032600000000, 0.0030530700000000, -0.0000503200000000 ] - [ -0.0019934700000000, 0.0030487900000000, 0.0000027000000000 ] - [ -0.0015106200000000, 0.0029457300000000, -0.0000101000000000 ] - [ -0.0019723800000000, 0.0029994900000000, 0.0000512000000000 ] - [ 0.0612739200000000, 0.0053356700000000, 0.0342377600000000 ] - [ -0.0029375400000000, 0.0001670500000000, 0.0009617500000000 ] - [ -0.0013547100000000, 0.0001806300000000, 0.0012331700000000 ] - [ -0.0022311400000000, 0.0001358400000000, 0.0009837500000000 ] - [ -0.0021043700000000, 0.0001043600000000, 0.0009977400000000 ] - [ -0.0014852700000000, 0.0002303500000000, 0.0008112100000000 ] - [ -0.0019322900000000, 0.0001405300000000, 0.0010644600000000 ] - [ -0.0016342200000000, 0.0001395900000000, 0.0010217400000000 ] - [ -0.0040532500000000, -0.0005208900000000, -0.0038635200000000 ] - [ -0.0036688800000000, -0.0042776200000000, 0.0012584000000000 ] - [ -0.0017670500000000, -0.0036976900000000, -0.0003002300000000 ] - [ -0.0018187500000000, -0.0021989300000000, 0.0007049100000000 ] - [ -0.0018550600000000, -0.0033562800000000, -0.0013560400000000 ] - [ -0.0017435900000000, -0.0028814000000000, 0.0003068500000000 ] - [ -0.0017454100000000, -0.0028792700000000, -0.0001087300000000 ] - [ -0.0017426600000000, -0.0031519500000000, 0.0001106700000000 ] - [ -0.0016558700000000, -0.0005834700000000, 0.0015142100000000 ] - [ -0.0018203800000000, 0.0006014100000000, 0.0005346800000000 ] - [ -0.0018282800000000, -0.0000908000000000, 0.0018178800000000 ] - [ -0.0018762600000000, -0.0003356100000000, 0.0003647900000000 ] - [ -0.0016589000000000, -0.0001456800000000, 0.0010408100000000 ] - [ -0.0018161900000000, -0.0006282400000000, 0.0006207500000000 ] - [ -0.0018310700000000, -0.0003089500000000, 0.0018615100000000 ] - [ -0.0018739700000000, 0.0006075100000000, 0.0004109600000000 ] - [ -0.0000124400000000, -0.0004538800000000, -0.0016161400000000 ] - [ 0.0017784400000000, -0.0007604100000000, -0.0012617000000000 ] - [ -0.0020792900000000, 0.0092164000000000, -0.0020241700000000 ] - [ 0.0030678500000000, -0.0008954600000000, -0.0014430000000000 ] - [ 0.0011959700000000, -0.0007042500000000, -0.0012230900000000 ] - [ 0.0007667500000000, -0.0007060400000000, -0.0011952500000000 ] - [ 0.0012392000000000, -0.0006624500000000, -0.0012660500000000 ] - [ 0.0007391400000000, -0.0007220400000000, -0.0012744700000000 ] - [ 0.0005398100000000, 0.0007409400000000, -0.0030290600000000 ] - [ 0.0038132900000000, -0.0014277800000000, 0.0023062500000000 ] - [ 0.0007560900000000, 0.0007798500000000, -0.0014892400000000 ] - [ 0.0012259600000000, 0.0009117200000000, -0.0012316100000000 ] - [ 0.0013571000000000, 0.0003731500000000, -0.0023627000000000 ] - [ 0.0007374100000000, 0.0012103100000000, -0.0000670500000000 ] - [ 0.0011360800000000, 0.0007046600000000, -0.0016719100000000 ] - [ 0.0008803900000000, 0.0005778200000000, -0.0009720200000000 ] - [ 0.0001841500000000, -0.0005251500000000, 0.0026835600000000 ] - [ 0.0020003400000000, 0.0042441100000000, 0.0020054100000000 ] - [ 0.0002981300000000, 0.0039849700000000, 0.0043381900000000 ] - [ 0.0026541800000000, 0.0012199200000000, -0.0006145400000000 ] - [ 0.0016429500000000, 0.0029308100000000, 0.0029246200000000 ] - [ 0.0009809800000000, 0.0021644100000000, 0.0022867900000000 ] - [ 0.0014699900000000, 0.0021238200000000, 0.0029853200000000 ] - [ 0.0009918100000000, 0.0026937600000000, 0.0019599200000000 ] - [ 0.0052696900000000, -0.0022242800000000, 0.0031813700000000 ] - [ -0.0216064900000000, -0.0167867600000000, -0.0239959600000000 ] - [ 0.0019518700000000, -0.0022690500000000, 0.0023849700000000 ] - [ 0.0007730000000000, -0.0023876400000000, 0.0023529800000000 ] - [ 0.0004051500000000, -0.0026568000000000, 0.0028231200000000 ] - [ 0.0017718600000000, -0.0023305400000000, 0.0024099000000000 ] - [ 0.0008219000000000, -0.0023283700000000, 0.0024888000000000 ] - [ 0.0015704300000000, -0.0023336600000000, 0.0023562100000000 ] - [ -0.0196329900000000, -0.0000431100000000, -0.0026728800000000 ] - [ 0.0033242900000000, -0.0002805900000000, -0.0060486600000000 ] - [ 0.0016913400000000, -0.0003819400000000, -0.0046973800000000 ] - [ 0.0021255400000000, -0.0003232600000000, -0.0045654500000000 ] - [ 0.0021179900000000, -0.0005765600000000, -0.0044631200000000 ] - [ 0.0018150300000000, -0.0003379100000000, -0.0045700300000000 ] - [ 0.0020260700000000, -0.0004089400000000, -0.0045978800000000 ] - [ 0.0018642000000000, -0.0003904800000000, -0.0046030100000000 ] - [ 0.0015657600000000, 0.0003852700000000, -0.0045621800000000 ] - [ 0.0023424800000000, 0.0004370900000000, -0.0047235800000000 ] - [ 0.0015438100000000, 0.0005302600000000, -0.0043064900000000 ] - [ 0.0024000000000000, 0.0004823700000000, -0.0047417500000000 ] - [ 0.0021883700000000, 0.0004114900000000, -0.0046850000000000 ] - [ 0.0015402800000000, 0.0005041500000000, -0.0044865600000000 ] - [ 0.0023560600000000, 0.0004076500000000, -0.0046630300000000 ] - [ 0.0014415900000000, 0.0005061100000000, -0.0047383100000000 ] - [ 0.0052148800000000, -0.0000841000000000, 0.0031361000000000 ] - [ 0.0043360000000000, -0.0002024200000000, -0.0001131400000000 ] - [ 0.0029042100000000, -0.0001665600000000, -0.0002095300000000 ] - [ 0.0036350800000000, -0.0002604600000000, -0.0001258500000000 ] - [ 0.0036455400000000, -0.0001829100000000, -0.0000869900000000 ] - [ 0.0025988700000000, -0.0005530000000000, -0.0003541800000000 ] - [ 0.0034271900000000, -0.0002459500000000, -0.0001351900000000 ] - [ 0.0031778800000000, -0.0002056800000000, -0.0000798400000000 ] - [ 0.0021240100000000, 0.0002128700000000, 0.0002185500000000 ] - [ 0.0045479600000000, 0.0017540900000000, -0.0003343400000000 ] - [ 0.0027375700000000, 0.0001473000000000, -0.0001872900000000 ] - [ 0.0040048400000000, -0.0003559300000000, 0.0006434200000000 ] - [ 0.0034210300000000, 0.0001952700000000, -0.0002124600000000 ] - [ 0.0032033200000000, 0.0002309100000000, 0.0000882500000000 ] - [ 0.0034267900000000, 0.0001154600000000, -0.0002689200000000 ] - [ 0.0031949900000000, 0.0003807100000000, 0.0000649500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013892400000000, -0.0015698900000000, 0.0022491000000000 ] - [ 0.0049116900000000, -0.0040703000000000, 0.0054470600000000 ] - [ -0.0005102900000000, -0.0006012100000000, 0.0015787900000000 ] - [ -0.0016570900000000, 0.0000477200000000, 0.0014741200000000 ] - [ -0.0007093200000000, -0.0013250200000000, 0.0018226400000000 ] - [ -0.0005039300000000, -0.0013573800000000, 0.0018288700000000 ] - [ -0.0007054300000000, -0.0010131500000000, 0.0019677600000000 ] - [ -0.0006146500000000, -0.0010161000000000, 0.0019393500000000 ] - [ -0.0020695000000000, 0.0035327600000000, -0.0000207700000000 ] - [ -0.0002398700000000, 0.0013030700000000, 0.0015560500000000 ] - [ 0.0032342800000000, 0.0070698300000000, 0.0084115400000000 ] - [ -0.0019942100000000, 0.0013036000000000, 0.0024411100000000 ] - [ -0.0003780100000000, 0.0012210100000000, 0.0019506000000000 ] - [ -0.0007326900000000, 0.0013230200000000, 0.0023762900000000 ] - [ -0.0006498300000000, 0.0011428400000000, 0.0018254800000000 ] - [ -0.0007167300000000, 0.0010655000000000, 0.0017760300000000 ] - [ -0.0037940200000000, 0.0000309100000000, 0.0006740600000000 ] - [ -0.0022603300000000, 0.0004056000000000, 0.0001308500000000 ] - [ -0.0022376700000000, 0.0004112700000000, 0.0009692500000000 ] - [ -0.0117997800000000, 0.0038483200000000, 0.0038534700000000 ] - [ -0.0032731000000000, -0.0000746300000000, 0.0011749500000000 ] - [ -0.0033779600000000, -0.0001542200000000, 0.0011818500000000 ] - [ -0.0033428200000000, -0.0002843600000000, 0.0009788400000000 ] - [ -0.0032773300000000, -0.0002429300000000, 0.0008719900000000 ] - [ -0.0028615500000000, -0.0000074800000000, 0.0008996300000000 ] - [ -0.0036953600000000, -0.0033459200000000, 0.0024587900000000 ] - [ -0.0031988900000000, 0.0004822300000000, 0.0006033500000000 ] - [ -0.0030472800000000, 0.0032084100000000, -0.0004744600000000 ] - [ -0.0024230000000000, 0.0000780700000000, 0.0020843000000000 ] - [ -0.0031809400000000, -0.0000183400000000, 0.0008407700000000 ] - [ -0.0032683700000000, 0.0006737600000000, 0.0012867600000000 ] - [ -0.0033047500000000, 0.0004145100000000, 0.0010511200000000 ] - [ -0.0016965500000000, 0.0029638900000000, -0.0000143100000000 ] - [ -0.0020054400000000, 0.0198882900000000, 0.0109905900000000 ] - [ -0.0018533000000000, 0.0032357000000000, -0.0003159100000000 ] - [ -0.0017921800000000, 0.0142825800000000, -0.0053584200000000 ] - [ -0.0017464200000000, 0.0027667600000000, 0.0001850700000000 ] - [ -0.0017072800000000, 0.0028889900000000, 0.0001220000000000 ] - [ -0.0017611100000000, 0.0031589600000000, 0.0005000100000000 ] - [ -0.0017406200000000, 0.0030769500000000, 0.0002640600000000 ] - [ -0.0057875300000000, -0.1487378400000000, -0.0771067300000000 ] - [ -0.0017769900000000, -0.0003694600000000, 0.0007130900000000 ] - [ -0.0017904000000000, 0.0027916200000000, 0.0012967600000000 ] - [ -0.0017487300000000, 0.0005581500000000, 0.0010048700000000 ] - [ -0.0017147500000000, 0.0001035400000000, 0.0011924200000000 ] - [ -0.0018426100000000, 0.0000766900000000, 0.0014630700000000 ] - [ -0.0017501700000000, 0.0003299300000000, 0.0012997900000000 ] - [ -0.0017502200000000, 0.0004257700000000, 0.0013822700000000 ] - [ -0.0022098500000000, -0.0033470700000000, -0.0006942100000000 ] - [ -0.0000402400000000, -0.0031473000000000, -0.0004828900000000 ] - [ -0.0008059200000000, -0.0017185300000000, 0.0002619200000000 ] - [ -0.0019621700000000, -0.0018541100000000, 0.0006740400000000 ] - [ -0.0014857400000000, -0.0028826000000000, 0.0007399100000000 ] - [ -0.0018268300000000, -0.0030939400000000, 0.0002167400000000 ] - [ -0.0018074000000000, -0.0029631400000000, 0.0000644900000000 ] - [ -0.0017291700000000, -0.0028958900000000, 0.0000585100000000 ] - [ -0.0017560600000000, 0.0001907400000000, 0.0007188700000000 ] - [ -0.0022330000000000, 0.0002618600000000, 0.0005030500000000 ] - [ -0.0019201100000000, -0.0005565500000000, 0.0019739900000000 ] - [ -0.0010062700000000, -0.0007315800000000, 0.0020092900000000 ] - [ -0.0021934400000000, 0.0001905900000000, 0.0017406800000000 ] - [ -0.0010118000000000, 0.0002623900000000, 0.0015008200000000 ] - [ -0.0016990000000000, -0.0005592500000000, 0.0007257200000000 ] - [ -0.0019465600000000, -0.0007316000000000, 0.0011859500000000 ] - [ -0.0001617700000000, -0.0051087600000000, 0.0021909500000000 ] - [ 0.0011694600000000, -0.0010777100000000, -0.0012748000000000 ] - [ -0.0111854500000000, 0.0607643000000000, 0.0042662500000000 ] - [ 0.0006257500000000, -0.0001729200000000, -0.0008135500000000 ] - [ 0.0010090000000000, -0.0008450900000000, -0.0014981000000000 ] - [ 0.0009540200000000, -0.0009507200000000, -0.0016967500000000 ] - [ 0.0009639400000000, -0.0005847500000000, -0.0014587000000000 ] - [ 0.0010740500000000, -0.0005023100000000, -0.0015453700000000 ] - [ 0.0015020500000000, 0.0013661000000000, -0.0015912200000000 ] - [ -0.0000116800000000, 0.0019160400000000, -0.0026078700000000 ] - [ 0.0009034700000000, 0.0000028100000000, -0.0011521100000000 ] - [ 0.0010325500000000, 0.0000218300000000, -0.0009329300000000 ] - [ 0.0009752900000000, 0.0014407200000000, -0.0010493800000000 ] - [ 0.0007440800000000, 0.0015121800000000, -0.0011188000000000 ] - [ 0.0010756900000000, 0.0001930300000000, -0.0016508300000000 ] - [ 0.0009324100000000, 0.0000090700000000, -0.0016630400000000 ] - [ 0.0031300000000000, 0.0026413300000000, 0.0030510600000000 ] - [ 0.0006901900000000, 0.0020459400000000, 0.0032337100000000 ] - [ -0.0029314000000000, 0.0022175600000000, 0.0015763400000000 ] - [ 0.0023102800000000, 0.0013184600000000, -0.0010325300000000 ] - [ 0.0008796300000000, 0.0022453800000000, 0.0016721200000000 ] - [ 0.0016291200000000, 0.0025501200000000, 0.0018010200000000 ] - [ 0.0012146600000000, 0.0023449200000000, 0.0022833400000000 ] - [ 0.0012125600000000, 0.0021975500000000, 0.0025489300000000 ] - [ 0.0014876900000000, -0.0021137400000000, 0.0030477000000000 ] - [ 0.0177969400000000, 0.0518394200000000, 0.0617679500000000 ] - [ 0.0010511500000000, -0.0028387600000000, 0.0025819100000000 ] - [ 0.0025285400000000, -0.0082753900000000, 0.0023487500000000 ] - [ 0.0015775500000000, -0.0019954500000000, 0.0018248800000000 ] - [ 0.0011292500000000, -0.0022583400000000, 0.0022398600000000 ] - [ 0.0013173900000000, -0.0026419700000000, 0.0019632200000000 ] - [ 0.0011726500000000, -0.0025381800000000, 0.0021026800000000 ] - [ 0.0002460300000000, -0.0017071300000000, -0.0050838400000000 ] - [ 0.0020629500000000, 0.0011497700000000, -0.0038104100000000 ] - [ 0.0018856600000000, -0.0008777000000000, -0.0044796200000000 ] - [ 0.0020005900000000, -0.0009394000000000, -0.0046573300000000 ] - [ 0.0018885200000000, -0.0002846400000000, -0.0048159500000000 ] - [ 0.0019695500000000, -0.0003421800000000, -0.0047281800000000 ] - [ 0.0019323500000000, -0.0005342700000000, -0.0047798300000000 ] - [ 0.0019029100000000, -0.0005267900000000, -0.0047697300000000 ] - [ 0.0016371000000000, 0.0001506200000000, -0.0040140600000000 ] - [ 0.0020109000000000, 0.0002890400000000, -0.0044797800000000 ] - [ 0.0024982200000000, 0.0010076800000000, -0.0058461800000000 ] - [ 0.0017922700000000, 0.0005889100000000, -0.0050564700000000 ] - [ 0.0020682400000000, 0.0003003600000000, -0.0046374200000000 ] - [ 0.0010723300000000, -0.0013768900000000, -0.0069507500000000 ] - [ 0.0018639600000000, 0.0006401300000000, -0.0045624700000000 ] - [ 0.0024401500000000, 0.0013957500000000, -0.0034183500000000 ] - [ 0.0030815200000000, 0.0011825900000000, -0.0070160200000000 ] - [ 0.0033441100000000, -0.0000818200000000, -0.0000945300000000 ] - [ 0.0035292000000000, -0.0012826000000000, -0.0003951500000000 ] - [ 0.0031158400000000, -0.0005617700000000, -0.0001452800000000 ] - [ 0.0032433700000000, -0.0002128900000000, -0.0002537400000000 ] - [ 0.0032177900000000, -0.0001581100000000, -0.0005608100000000 ] - [ 0.0033268100000000, -0.0002519400000000, -0.0001668200000000 ] - [ 0.0033869500000000, -0.0003666400000000, -0.0001641100000000 ] - [ 0.0057315400000000, 0.0002540000000000, -0.0002124700000000 ] - [ 0.0025767300000000, -0.0002122500000000, -0.0001404000000000 ] - [ 0.0023128300000000, 0.0007019800000000, -0.0000709300000000 ] - [ 0.0040772100000000, -0.0000284100000000, 0.0010396100000000 ] - [ 0.0032350200000000, 0.0003045400000000, -0.0001802000000000 ] - [ 0.0032452900000000, 0.0003495300000000, -0.0001451500000000 ] - [ 0.0033696400000000, 0.0001988100000000, -0.0003906900000000 ] - [ 0.0033012500000000, 0.0001630100000000, -0.0004526300000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000898000000000, -0.0007731700000000, 0.0012379200000000 ] - [ -0.0061914100000000, 0.0017626400000000, -0.0019534200000000 ] - [ -0.0007689100000000, -0.0017480600000000, 0.0019047800000000 ] - [ 0.0003654600000000, -0.0023924600000000, 0.0020086100000000 ] - [ -0.0005683900000000, -0.0010218900000000, 0.0016616600000000 ] - [ -0.0007776700000000, -0.0009900600000000, 0.0016536500000000 ] - [ -0.0005770200000000, -0.0013349200000000, 0.0015169000000000 ] - [ -0.0006676800000000, -0.0013321100000000, 0.0015461200000000 ] - [ 0.0007949200000000, -0.0011919600000000, 0.0035319700000000 ] - [ -0.0010411700000000, 0.0010488700000000, 0.0019284700000000 ] - [ -0.0044984400000000, -0.0046385200000000, -0.0048459300000000 ] - [ 0.0007047900000000, 0.0010439000000000, 0.0010460500000000 ] - [ -0.0009013700000000, 0.0011289700000000, 0.0015318000000000 ] - [ -0.0005493000000000, 0.0010297200000000, 0.0011036500000000 ] - [ -0.0006318100000000, 0.0012049900000000, 0.0016591700000000 ] - [ -0.0005657600000000, 0.0012810600000000, 0.0017087800000000 ] - [ -0.0027549900000000, -0.0004783200000000, 0.0009827000000000 ] - [ -0.0043048000000000, -0.0008563700000000, 0.0015290300000000 ] - [ -0.0043211400000000, -0.0008720200000000, 0.0006822200000000 ] - [ 0.0051866100000000, -0.0042609800000000, -0.0021919500000000 ] - [ -0.0032795400000000, -0.0003733400000000, 0.0004839300000000 ] - [ -0.0031746700000000, -0.0002948300000000, 0.0004746900000000 ] - [ -0.0032101500000000, -0.0001678900000000, 0.0006775500000000 ] - [ -0.0032750300000000, -0.0002096600000000, 0.0007830700000000 ] - [ -0.0036904600000000, 0.0004580900000000, 0.0007563900000000 ] - [ -0.0028618600000000, 0.0038234400000000, -0.0007535100000000 ] - [ -0.0033546500000000, -0.0000309700000000, 0.0010526900000000 ] - [ -0.0035009400000000, -0.0027475900000000, 0.0021132300000000 ] - [ -0.0041318600000000, 0.0003766200000000, -0.0004324500000000 ] - [ -0.0033731100000000, 0.0004695500000000, 0.0008151600000000 ] - [ -0.0032865700000000, -0.0002222600000000, 0.0003723100000000 ] - [ -0.0032475500000000, 0.0000384500000000, 0.0006037200000000 ] - [ -0.0017873900000000, 0.0030349100000000, 0.0001106700000000 ] - [ -0.0014648000000000, -0.0142487100000000, -0.0111288200000000 ] - [ -0.0016331600000000, 0.0027602600000000, 0.0004139600000000 ] - [ -0.0016925500000000, -0.0081615400000000, 0.0053825400000000 ] - [ -0.0017400200000000, 0.0032342500000000, -0.0000847200000000 ] - [ -0.0017779000000000, 0.0031076500000000, -0.0000231200000000 ] - [ -0.0017245600000000, 0.0028383900000000, -0.0004021700000000 ] - [ -0.0017430900000000, 0.0029159600000000, -0.0001662900000000 ] - [ 0.0038631200000000, 0.1450753400000000, 0.0805425500000000 ] - [ -0.0017806200000000, 0.0007113500000000, 0.0014548000000000 ] - [ -0.0017680100000000, -0.0024514500000000, 0.0008782500000000 ] - [ -0.0018099000000000, -0.0002142000000000, 0.0011637900000000 ] - [ -0.0018423200000000, 0.0002391100000000, 0.0009795700000000 ] - [ -0.0017146800000000, 0.0002656900000000, 0.0007051600000000 ] - [ -0.0018071900000000, 0.0000149100000000, 0.0008725300000000 ] - [ -0.0018083300000000, -0.0000813600000000, 0.0007881000000000 ] - [ -0.0012826100000000, -0.0026383200000000, 0.0007796600000000 ] - [ -0.0034350500000000, -0.0028381900000000, 0.0005802300000000 ] - [ -0.0026726100000000, -0.0042760500000000, -0.0001640600000000 ] - [ -0.0015206300000000, -0.0041391400000000, -0.0005736300000000 ] - [ -0.0019956600000000, -0.0031095800000000, -0.0006342900000000 ] - [ -0.0016613100000000, -0.0028971900000000, -0.0001134600000000 ] - [ -0.0016780900000000, -0.0030336000000000, 0.0000339300000000 ] - [ -0.0017545100000000, -0.0031002300000000, 0.0000384900000000 ] - [ -0.0018024200000000, -0.0005310500000000, 0.0014524900000000 ] - [ -0.0013198900000000, -0.0006007200000000, 0.0016689800000000 ] - [ -0.0016348400000000, 0.0002128300000000, 0.0001985700000000 ] - [ -0.0025483800000000, 0.0003854800000000, 0.0001600700000000 ] - [ -0.0013581800000000, -0.0005315700000000, 0.0004240000000000 ] - [ -0.0025499400000000, -0.0006013500000000, 0.0006664700000000 ] - [ -0.0018578100000000, 0.0002123700000000, 0.0014474300000000 ] - [ -0.0016096900000000, 0.0003852700000000, 0.0009845900000000 ] - [ 0.0021724700000000, 0.0037214900000000, -0.0048349800000000 ] - [ 0.0008293900000000, -0.0003440500000000, -0.0013404900000000 ] - [ 0.0122582900000000, -0.0580790400000000, -0.0061295500000000 ] - [ 0.0013772700000000, -0.0012431500000000, -0.0018023300000000 ] - [ 0.0009912500000000, -0.0005753400000000, -0.0011188500000000 ] - [ 0.0010468000000000, -0.0004691400000000, -0.0009207600000000 ] - [ 0.0010362300000000, -0.0008332700000000, -0.0011586900000000 ] - [ 0.0009264400000000, -0.0009148800000000, -0.0010723500000000 ] - [ 0.0005115900000000, 0.0000506400000000, -0.0010298900000000 ] - [ 0.0020038800000000, -0.0004896700000000, -0.0000176100000000 ] - [ 0.0010913000000000, 0.0014140400000000, -0.0014606400000000 ] - [ 0.0009707800000000, 0.0013924100000000, -0.0016790900000000 ] - [ 0.0010229100000000, -0.0000233600000000, -0.0015635900000000 ] - [ 0.0012584500000000, -0.0000923500000000, -0.0014932800000000 ] - [ 0.0009252400000000, 0.0012223100000000, -0.0009659100000000 ] - [ 0.0010676700000000, 0.0014055200000000, -0.0009543100000000 ] - [ -0.0007438000000000, 0.0020702800000000, 0.0017095300000000 ] - [ 0.0017152100000000, 0.0026684200000000, 0.0015234000000000 ] - [ 0.0053259400000000, 0.0025178400000000, 0.0031929900000000 ] - [ 0.0000773900000000, 0.0034149600000000, 0.0058003400000000 ] - [ 0.0015195100000000, 0.0024746200000000, 0.0030895400000000 ] - [ 0.0007707400000000, 0.0021691500000000, 0.0029636600000000 ] - [ 0.0011859300000000, 0.0023852000000000, 0.0024779600000000 ] - [ 0.0011872300000000, 0.0025331100000000, 0.0022115400000000 ] - [ 0.0009203500000000, -0.0026147500000000, 0.0017202000000000 ] - [ -0.0158971700000000, -0.0568000800000000, -0.0588640300000000 ] - [ 0.0013480700000000, -0.0018875200000000, 0.0021815600000000 ] - [ -0.0001219300000000, 0.0035541900000000, 0.0024029200000000 ] - [ 0.0008226800000000, -0.0027362200000000, 0.0029414800000000 ] - [ 0.0012718300000000, -0.0024706000000000, 0.0025220800000000 ] - [ 0.0010834000000000, -0.0020844900000000, 0.0027984700000000 ] - [ 0.0012273000000000, -0.0021888100000000, 0.0026591500000000 ] - [ 0.0034657800000000, 0.0009069100000000, -0.0041832500000000 ] - [ 0.0018138100000000, -0.0019790800000000, -0.0054664500000000 ] - [ 0.0019856000000000, 0.0000465700000000, -0.0047999800000000 ] - [ 0.0018751100000000, 0.0001096300000000, -0.0046239000000000 ] - [ 0.0019829800000000, -0.0005455100000000, -0.0044636400000000 ] - [ 0.0019033600000000, -0.0004882300000000, -0.0045525800000000 ] - [ 0.0019399600000000, -0.0002976300000000, -0.0044997700000000 ] - [ 0.0019720100000000, -0.0003055300000000, -0.0045095800000000 ] - [ 0.0022386800000000, 0.0006803900000000, -0.0052701400000000 ] - [ 0.0018625400000000, 0.0005422800000000, -0.0047997700000000 ] - [ 0.0013764300000000, -0.0001690400000000, -0.0034339500000000 ] - [ 0.0020799100000000, 0.0002453900000000, -0.0042250800000000 ] - [ 0.0018038200000000, 0.0005304500000000, -0.0046426800000000 ] - [ 0.0028157500000000, 0.0022138700000000, -0.0022962300000000 ] - [ 0.0020090500000000, 0.0001929900000000, -0.0047180100000000 ] - [ 0.0014343000000000, -0.0005568200000000, -0.0058556600000000 ] - [ 0.0035236000000000, -0.0016128900000000, 0.0067410900000000 ] - [ 0.0032597900000000, -0.0004066900000000, -0.0001814300000000 ] - [ 0.0030769200000000, 0.0007921200000000, 0.0001164400000000 ] - [ 0.0034870500000000, 0.0000723600000000, -0.0001299700000000 ] - [ 0.0033611800000000, -0.0002761300000000, -0.0000232400000000 ] - [ 0.0033812000000000, -0.0003359800000000, 0.0002737500000000 ] - [ 0.0032762800000000, -0.0002364200000000, -0.0001084100000000 ] - [ 0.0032182300000000, -0.0001212100000000, -0.0001082800000000 ] - [ 0.0008467400000000, 0.0002326500000000, -0.0000638400000000 ] - [ 0.0040302700000000, 0.0006964500000000, -0.0001323100000000 ] - [ 0.0042852500000000, -0.0002117200000000, -0.0002073300000000 ] - [ 0.0025264600000000, 0.0005214200000000, -0.0013144500000000 ] - [ 0.0033675600000000, 0.0001841700000000, -0.0000955900000000 ] - [ 0.0033594500000000, 0.0001403500000000, -0.0001298700000000 ] - [ 0.0032332600000000, 0.0002912100000000, 0.0001140600000000 ] - [ 0.0033027000000000, 0.0003277600000000, 0.0001763300000000 ]- atom: 41 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ -0.0050863800000000, 0.0001872000000000, 0.0033994700000000 ] - [ 0.0021674100000000, -0.0016403900000000, -0.0020148800000000 ] - [ -0.0011439300000000, -0.0014132600000000, 0.0014752900000000 ] - [ -0.0001799000000000, -0.0011056100000000, 0.0011690300000000 ] - [ -0.0005587000000000, -0.0012559400000000, 0.0027473300000000 ] - [ -0.0008202600000000, -0.0012357100000000, 0.0020993600000000 ] - [ -0.0005382100000000, -0.0011198200000000, 0.0023170400000000 ] - [ -0.0007258100000000, -0.0011464100000000, 0.0020774600000000 ] - [ 0.0013243600000000, -0.0022678100000000, 0.0013195100000000 ] - [ -0.0018034800000000, 0.0003752000000000, 0.0012536800000000 ] - [ 0.0024939600000000, 0.0041903400000000, 0.0034597300000000 ] - [ -0.0022227800000000, 0.0013313700000000, 0.0018062900000000 ] - [ -0.0005765600000000, 0.0013113400000000, 0.0020330800000000 ] - [ -0.0007057500000000, 0.0018539100000000, 0.0025219900000000 ] - [ -0.0006911400000000, 0.0011302200000000, 0.0020459500000000 ] - [ -0.0008663800000000, 0.0007596100000000, 0.0025955800000000 ] - [ -0.0029807000000000, -0.0000914300000000, -0.0001703400000000 ] - [ -0.0030792300000000, -0.0009613700000000, -0.0004550000000000 ] - [ -0.0040684300000000, -0.0013664300000000, -0.0008053400000000 ] - [ -0.0095119900000000, 0.0040906700000000, 0.0020824100000000 ] - [ -0.0032656500000000, -0.0001256200000000, 0.0014528500000000 ] - [ -0.0035966600000000, 0.0000964200000000, 0.0015208400000000 ] - [ -0.0031969900000000, -0.0002438200000000, 0.0013566800000000 ] - [ -0.0034926800000000, -0.0002399000000000, 0.0014815000000000 ] - [ -0.0042021000000000, -0.0000315300000000, 0.0006734300000000 ] - [ -0.0034878900000000, 0.0023437500000000, 0.0179593900000000 ] - [ -0.0033883500000000, 0.0003182400000000, 0.0004522300000000 ] - [ -0.0032059400000000, 0.0005458900000000, 0.0004509300000000 ] - [ -0.0045424300000000, -0.0012338500000000, 0.0020682000000000 ] - [ -0.0039154200000000, 0.0001876800000000, 0.0016166800000000 ] - [ -0.0031028600000000, 0.0003204600000000, 0.0014619700000000 ] - [ -0.0034299700000000, 0.0002310900000000, 0.0014043100000000 ] - [ -0.0024262200000000, 0.0035119100000000, -0.0006491300000000 ] - [ 0.0000795500000000, 0.0099739000000000, 0.0009052100000000 ] - [ -0.0023464100000000, 0.0030099200000000, -0.0004061400000000 ] - [ -0.0010706800000000, 0.0015721500000000, -0.0002614100000000 ] - [ -0.0016094800000000, 0.0025858900000000, 0.0007974300000000 ] - [ -0.0018746200000000, 0.0028932100000000, 0.0004949000000000 ] - [ -0.0015740400000000, 0.0029730500000000, 0.0007745000000000 ] - [ -0.0018828800000000, 0.0029995700000000, 0.0004953300000000 ] - [ 0.0123678300000000, -0.0579767700000000, -0.1153543500000000 ] - [ -0.0023890900000000, -0.0001222900000000, -0.0000345500000000 ] - [ -0.0016336700000000, 0.0003410400000000, 0.0000480000000000 ] - [ -0.0019791600000000, 0.0000904000000000, 0.0003655900000000 ] - [ -0.0019137700000000, 0.0002158800000000, 0.0018207000000000 ] - [ -0.0013882800000000, 0.0005079400000000, 0.0024159400000000 ] - [ -0.0018599500000000, 0.0003224400000000, 0.0016303000000000 ] - [ -0.0016424600000000, 0.0003862400000000, 0.0017856000000000 ] - [ -0.0018878800000000, -0.0024981000000000, -0.0013916200000000 ] - [ -0.0071479200000000, -0.0055496300000000, 0.0013230400000000 ] - [ -0.0011105300000000, -0.0028178700000000, -0.0001724000000000 ] - [ -0.0018889700000000, -0.0021040000000000, 0.0004623000000000 ] - [ -0.0011698500000000, -0.0027596600000000, 0.0004360400000000 ] - [ -0.0025874900000000, -0.0023089300000000, 0.0013090800000000 ] - [ -0.0016504700000000, -0.0030259400000000, 0.0002062300000000 ] - [ -0.0018868300000000, -0.0032214800000000, 0.0002702800000000 ] - [ -0.0016647500000000, -0.0009472000000000, 0.0015059700000000 ] - [ -0.0014424000000000, -0.0000222800000000, 0.0013393500000000 ] - [ -0.0024255600000000, 0.0001630900000000, 0.0017999800000000 ] - [ -0.0013141600000000, -0.0003561800000000, 0.0010963700000000 ] - [ -0.0020447800000000, 0.0001310500000000, 0.0012150700000000 ] - [ -0.0013709500000000, 0.0000087400000000, 0.0013966200000000 ] - [ -0.0023880900000000, -0.0009558800000000, 0.0018297100000000 ] - [ -0.0012707200000000, -0.0004246800000000, 0.0011313000000000 ] - [ 0.0005198800000000, -0.0010353400000000, 0.0018545500000000 ] - [ 0.0012880600000000, -0.0008374400000000, -0.0004314400000000 ] - [ -0.0010610600000000, 0.0122347500000000, 0.0006242200000000 ] - [ 0.0020913200000000, -0.0006087700000000, -0.0006838700000000 ] - [ 0.0012308900000000, -0.0007650000000000, -0.0018382300000000 ] - [ 0.0007658900000000, -0.0008008600000000, -0.0021744200000000 ] - [ 0.0011853800000000, -0.0006258800000000, -0.0018218400000000 ] - [ 0.0007824800000000, -0.0006009400000000, -0.0022219000000000 ] - [ 0.0044066400000000, 0.0012362300000000, -0.0027887000000000 ] - [ 0.0009166800000000, 0.0007960400000000, -0.0010257100000000 ] - [ 0.0011665300000000, 0.0005069400000000, -0.0012624300000000 ] - [ 0.0009706500000000, 0.0004113000000000, -0.0010703800000000 ] - [ 0.0017340500000000, 0.0002910500000000, -0.0032272900000000 ] - [ 0.0000631200000000, 0.0008171800000000, -0.0015467400000000 ] - [ 0.0011504200000000, 0.0007635400000000, -0.0018562300000000 ] - [ 0.0007844800000000, 0.0006969900000000, -0.0015693400000000 ] - [ -0.0008792500000000, 0.0016033700000000, 0.0029336600000000 ] - [ 0.0018903900000000, 0.0060577300000000, 0.0032892100000000 ] - [ -0.0022010400000000, 0.0033144800000000, 0.0036388100000000 ] - [ 0.0025313700000000, 0.0009992400000000, 0.0002075600000000 ] - [ 0.0010951600000000, 0.0020480400000000, 0.0017183500000000 ] - [ 0.0016335700000000, 0.0013763400000000, 0.0016924500000000 ] - [ 0.0011483700000000, 0.0025062200000000, 0.0017664700000000 ] - [ 0.0015877200000000, 0.0028484600000000, 0.0013527100000000 ] - [ 0.0042405800000000, -0.0021765200000000, 0.0042942900000000 ] - [ 0.0106639200000000, 0.0340006700000000, 0.0828287900000000 ] - [ 0.0017255600000000, -0.0023261400000000, 0.0031187800000000 ] - [ 0.0004204700000000, -0.0018850000000000, 0.0034443600000000 ] - [ 0.0012728700000000, -0.0021747700000000, 0.0007220700000000 ] - [ 0.0015204500000000, -0.0022634300000000, 0.0013924800000000 ] - [ 0.0010752100000000, -0.0025695700000000, 0.0014164400000000 ] - [ 0.0013975300000000, -0.0024571300000000, 0.0016843500000000 ] - [ -0.0116969900000000, -0.0002465600000000, -0.0064782900000000 ] - [ 0.0023747000000000, 0.0002086400000000, -0.0030755900000000 ] - [ 0.0018699900000000, -0.0002915600000000, -0.0042138100000000 ] - [ 0.0019352000000000, -0.0003517100000000, -0.0041074000000000 ] - [ 0.0019881600000000, -0.0004548800000000, -0.0051496700000000 ] - [ 0.0018430900000000, -0.0002797700000000, -0.0052769800000000 ] - [ 0.0020106900000000, -0.0005059500000000, -0.0049778300000000 ] - [ 0.0019155400000000, -0.0005466800000000, -0.0049456100000000 ] - [ 0.0018759800000000, 0.0008584500000000, -0.0053237700000000 ] - [ 0.0020303300000000, 0.0004106300000000, -0.0049439300000000 ] - [ 0.0022573200000000, 0.0007184600000000, -0.0046384500000000 ] - [ 0.0020998000000000, 0.0003558800000000, -0.0049216900000000 ] - [ 0.0022566700000000, 0.0003906600000000, -0.0045563000000000 ] - [ 0.0014125800000000, -0.0001957600000000, -0.0053551900000000 ] - [ 0.0024199600000000, 0.0006622700000000, -0.0045229700000000 ] - [ 0.0008923700000000, 0.0019206600000000, -0.0053664800000000 ] - [ 0.0047314200000000, -0.0016577800000000, 0.0157169800000000 ] - [ 0.0034880900000000, -0.0005064500000000, 0.0000886400000000 ] - [ 0.0031088800000000, -0.0008809500000000, -0.0000800000000000 ] - [ 0.0032191000000000, -0.0005027600000000, -0.0000356800000000 ] - [ 0.0037973500000000, -0.0000883200000000, -0.0004715500000000 ] - [ 0.0014928200000000, -0.0013488600000000, -0.0029356700000000 ] - [ 0.0035261400000000, -0.0001274700000000, -0.0002608700000000 ] - [ 0.0032396900000000, -0.0001265600000000, -0.0004079700000000 ] - [ 0.0036624400000000, -0.0000964600000000, 0.0006024900000000 ] - [ 0.0035883400000000, 0.0000711000000000, 0.0003374900000000 ] - [ 0.0033511700000000, -0.0000838500000000, 0.0005115500000000 ] - [ 0.0039338100000000, -0.0002276800000000, 0.0012341200000000 ] - [ 0.0033043600000000, 0.0003572500000000, -0.0005996300000000 ] - [ 0.0032129900000000, 0.0003000600000000, -0.0005161400000000 ] - [ 0.0033886600000000, 0.0001445400000000, -0.0007502000000000 ] - [ 0.0031466300000000, 0.0003496500000000, -0.0004825100000000 ]- atom: 41 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ 0.0038246200000000, -0.0025436600000000, 0.0000566000000000 ] - [ -0.0033975300000000, -0.0006955800000000, 0.0055494600000000 ] - [ -0.0001401000000000, -0.0009370700000000, 0.0020078700000000 ] - [ -0.0010936600000000, -0.0012442300000000, 0.0023114500000000 ] - [ -0.0007137500000000, -0.0010919500000000, 0.0007322100000000 ] - [ -0.0004700100000000, -0.0011110600000000, 0.0013808400000000 ] - [ -0.0007419100000000, -0.0012276300000000, 0.0011673000000000 ] - [ -0.0005590300000000, -0.0012013400000000, 0.0014054500000000 ] - [ -0.0026224100000000, 0.0046255900000000, 0.0021746100000000 ] - [ 0.0005157700000000, 0.0019686200000000, 0.0022298100000000 ] - [ -0.0037696800000000, -0.0018317600000000, 0.0000109100000000 ] - [ 0.0009410100000000, 0.0010178800000000, 0.0016758300000000 ] - [ -0.0007029100000000, 0.0010371800000000, 0.0014508600000000 ] - [ -0.0005809100000000, 0.0004917300000000, 0.0009610500000000 ] - [ -0.0005910200000000, 0.0012178200000000, 0.0014371000000000 ] - [ -0.0004142900000000, 0.0015926200000000, 0.0008840900000000 ] - [ -0.0035781000000000, -0.0003555200000000, 0.0018272100000000 ] - [ -0.0034718800000000, 0.0005097100000000, 0.0021069800000000 ] - [ -0.0024896700000000, 0.0009050500000000, 0.0024617800000000 ] - [ 0.0029358000000000, -0.0045087700000000, -0.0004416400000000 ] - [ -0.0032850300000000, -0.0003248900000000, 0.0002060800000000 ] - [ -0.0029566600000000, -0.0005489800000000, 0.0001332500000000 ] - [ -0.0033543000000000, -0.0002089000000000, 0.0002985000000000 ] - [ -0.0030603800000000, -0.0002121500000000, 0.0001716700000000 ] - [ -0.0023413300000000, 0.0004845300000000, 0.0009802900000000 ] - [ -0.0030515500000000, -0.0019015200000000, -0.0166936300000000 ] - [ -0.0031648500000000, 0.0001343900000000, 0.0012014000000000 ] - [ -0.0033505500000000, -0.0001012400000000, 0.0012109500000000 ] - [ -0.0020455600000000, 0.0016529500000000, -0.0004360700000000 ] - [ -0.0026382400000000, 0.0002664300000000, 0.0000426100000000 ] - [ -0.0034517100000000, 0.0001373100000000, 0.0001892000000000 ] - [ -0.0031211000000000, 0.0002244700000000, 0.0002516700000000 ] - [ -0.0010551600000000, 0.0024833900000000, 0.0007464300000000 ] - [ -0.0035895900000000, -0.0040612000000000, -0.0007994500000000 ] - [ -0.0011382100000000, 0.0029840200000000, 0.0005005200000000 ] - [ -0.0024192000000000, 0.0043700700000000, 0.0004059900000000 ] - [ -0.0018759700000000, 0.0034095100000000, -0.0007086100000000 ] - [ -0.0016105500000000, 0.0031004800000000, -0.0003974400000000 ] - [ -0.0019113200000000, 0.0030187900000000, -0.0006843600000000 ] - [ -0.0016009500000000, 0.0029927000000000, -0.0003979300000000 ] - [ -0.0153176900000000, 0.0601943200000000, 0.1186554300000000 ] - [ -0.0011651700000000, 0.0004630300000000, 0.0022020900000000 ] - [ -0.0019225500000000, -0.0000010500000000, 0.0021197700000000 ] - [ -0.0015772700000000, 0.0002530800000000, 0.0018018000000000 ] - [ -0.0016436800000000, 0.0001276900000000, 0.0003537800000000 ] - [ -0.0021689200000000, -0.0001669700000000, -0.0002574500000000 ] - [ -0.0016967200000000, 0.0000222100000000, 0.0005441300000000 ] - [ -0.0019146200000000, -0.0000437200000000, 0.0003852100000000 ] - [ -0.0015944300000000, -0.0034870600000000, 0.0014682200000000 ] - [ 0.0036295600000000, -0.0004532600000000, -0.0012085200000000 ] - [ -0.0023750800000000, -0.0031822100000000, 0.0002685400000000 ] - [ -0.0015904700000000, -0.0038873800000000, -0.0003639700000000 ] - [ -0.0023129600000000, -0.0032336700000000, -0.0003326900000000 ] - [ -0.0008904100000000, -0.0036884300000000, -0.0012168900000000 ] - [ -0.0018324100000000, -0.0029694000000000, -0.0001078300000000 ] - [ -0.0015975400000000, -0.0027726400000000, -0.0001723400000000 ] - [ -0.0018791300000000, 0.0006031800000000, 0.0006650500000000 ] - [ -0.0021207200000000, -0.0003138200000000, 0.0008298800000000 ] - [ -0.0011283300000000, -0.0005046600000000, 0.0003722800000000 ] - [ -0.0022474100000000, 0.0000094900000000, 0.0010711000000000 ] - [ -0.0015130300000000, -0.0004755600000000, 0.0009578300000000 ] - [ -0.0021832200000000, -0.0003482300000000, 0.0007801600000000 ] - [ -0.0011654100000000, 0.0006179700000000, 0.0003427200000000 ] - [ -0.0022855200000000, 0.0000789800000000, 0.0010425700000000 ] - [ 0.0014712200000000, -0.0003958200000000, -0.0044819300000000 ] - [ 0.0007141000000000, -0.0005837000000000, -0.0021832800000000 ] - [ 0.0031936700000000, -0.0137023800000000, -0.0033560600000000 ] - [ -0.0000829000000000, -0.0008063900000000, -0.0019314100000000 ] - [ 0.0007695600000000, -0.0006552300000000, -0.0007793700000000 ] - [ 0.0012335200000000, -0.0006200800000000, -0.0004388500000000 ] - [ 0.0008153400000000, -0.0007924400000000, -0.0007963600000000 ] - [ 0.0012165500000000, -0.0008174300000000, -0.0003895800000000 ] - [ -0.0024339000000000, 0.0001715200000000, 0.0001702000000000 ] - [ 0.0010704900000000, 0.0006345400000000, -0.0016112400000000 ] - [ 0.0008380600000000, 0.0009089400000000, -0.0013553200000000 ] - [ 0.0010282900000000, 0.0010012900000000, -0.0015457400000000 ] - [ 0.0002552200000000, 0.0011278200000000, 0.0006088900000000 ] - [ 0.0019500100000000, 0.0006038700000000, -0.0010695100000000 ] - [ 0.0008469500000000, 0.0006498300000000, -0.0007599700000000 ] - [ 0.0012189000000000, 0.0007165000000000, -0.0010454500000000 ] - [ 0.0033134000000000, 0.0031090600000000, 0.0018296300000000 ] - [ 0.0004977300000000, -0.0013328200000000, 0.0014734600000000 ] - [ 0.0046092900000000, 0.0014165500000000, 0.0011332900000000 ] - [ -0.0001396000000000, 0.0037285800000000, 0.0045585700000000 ] - [ 0.0013025600000000, 0.0026766600000000, 0.0030373400000000 ] - [ 0.0007713300000000, 0.0033548400000000, 0.0030719100000000 ] - [ 0.0012536100000000, 0.0022214800000000, 0.0029934100000000 ] - [ 0.0008124900000000, 0.0018766100000000, 0.0034106400000000 ] - [ -0.0018404800000000, -0.0025535800000000, 0.0004596700000000 ] - [ -0.0094366900000000, -0.0401469400000000, -0.0797552400000000 ] - [ 0.0006785700000000, -0.0023985900000000, 0.0016449300000000 ] - [ 0.0019690700000000, -0.0028175500000000, 0.0013210400000000 ] - [ 0.0011168900000000, -0.0025552700000000, 0.0040809800000000 ] - [ 0.0008860100000000, -0.0024626600000000, 0.0033667200000000 ] - [ 0.0013226600000000, -0.0021562600000000, 0.0033486900000000 ] - [ 0.0010087800000000, -0.0022707200000000, 0.0030770500000000 ] - [ 0.0159812300000000, -0.0006115000000000, -0.0026069800000000 ] - [ 0.0015049200000000, -0.0010374300000000, -0.0061855400000000 ] - [ 0.0020031400000000, -0.0005369900000000, -0.0050662000000000 ] - [ 0.0019349000000000, -0.0004784300000000, -0.0051683200000000 ] - [ 0.0018821700000000, -0.0003748000000000, -0.0041294400000000 ] - [ 0.0020305600000000, -0.0005507300000000, -0.0040000900000000 ] - [ 0.0018606200000000, -0.0003254000000000, -0.0043032100000000 ] - [ 0.0019591800000000, -0.0002834300000000, -0.0043337600000000 ] - [ 0.0019932200000000, -0.0000313800000000, -0.0039524700000000 ] - [ 0.0018446100000000, 0.0004198800000000, -0.0043356600000000 ] - [ 0.0016184100000000, 0.0001133200000000, -0.0046254900000000 ] - [ 0.0017743000000000, 0.0004749300000000, -0.0043551100000000 ] - [ 0.0016153600000000, 0.0004411500000000, -0.0047210200000000 ] - [ 0.0024601500000000, 0.0010241400000000, -0.0039244300000000 ] - [ 0.0014534500000000, 0.0001701400000000, -0.0047558900000000 ] - [ 0.0029859600000000, -0.0011082100000000, -0.0039160400000000 ] - [ 0.0019018900000000, 0.0009433200000000, -0.0151633900000000 ] - [ 0.0031158100000000, 0.0000146900000000, -0.0003616700000000 ] - [ 0.0034899700000000, 0.0003907400000000, -0.0001953900000000 ] - [ 0.0033830000000000, 0.0000125800000000, -0.0002390500000000 ] - [ 0.0028045200000000, -0.0003991300000000, 0.0001916800000000 ] - [ 0.0051289600000000, 0.0008734000000000, 0.0026872200000000 ] - [ 0.0030780700000000, -0.0003598800000000, -0.0000168200000000 ] - [ 0.0033628300000000, -0.0003643100000000, 0.0001303400000000 ] - [ 0.0029413800000000, 0.0005842600000000, -0.0008844700000000 ] - [ 0.0030114500000000, 0.0004104000000000, -0.0006137900000000 ] - [ 0.0032566700000000, 0.0005746000000000, -0.0007926700000000 ] - [ 0.0026680000000000, 0.0007191000000000, -0.0015086000000000 ] - [ 0.0032942100000000, 0.0001330500000000, 0.0003241600000000 ] - [ 0.0033943800000000, 0.0001854100000000, 0.0002414300000000 ] - [ 0.0032125700000000, 0.0003455600000000, 0.0004734600000000 ] - [ 0.0034584300000000, 0.0001410500000000, 0.0002083900000000 ]- atom: 65 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ -0.0017994900000000, -0.0015608600000000, 0.0018887500000000 ] - [ 0.0017309400000000, -0.0006251500000000, 0.0008972400000000 ] - [ -0.0016625000000000, -0.0009081100000000, 0.0018879300000000 ] - [ 0.0017379800000000, -0.0025487600000000, 0.0010365900000000 ] - [ 0.0000830600000000, -0.0010042000000000, 0.0022277600000000 ] - [ -0.0012070300000000, -0.0012617100000000, 0.0014795800000000 ] - [ -0.0000568700000000, -0.0014060300000000, 0.0020972200000000 ] - [ -0.0011129300000000, -0.0009937100000000, 0.0014643600000000 ] - [ 0.0206322200000000, 0.0131007000000000, 0.0293299100000000 ] - [ -0.0074366000000000, 0.0021194400000000, 0.0040075600000000 ] - [ -0.0004854400000000, 0.0013151100000000, 0.0015407500000000 ] - [ -0.0010689400000000, 0.0010529900000000, 0.0017914700000000 ] - [ -0.0008881800000000, 0.0012128100000000, 0.0016261400000000 ] - [ -0.0005963500000000, 0.0011318500000000, 0.0020037800000000 ] - [ -0.0007045000000000, 0.0011590700000000, 0.0016820200000000 ] - [ -0.0006274500000000, 0.0011902400000000, 0.0018548100000000 ] - [ -0.0067465300000000, 0.0000931700000000, 0.0013342900000000 ] - [ 0.0527865500000000, -0.0034315000000000, -0.0101144500000000 ] - [ -0.0037023900000000, -0.0002200500000000, 0.0008839900000000 ] - [ -0.0026506700000000, -0.0002957000000000, 0.0007374200000000 ] - [ -0.0030614400000000, -0.0001729000000000, 0.0007040000000000 ] - [ -0.0035059400000000, -0.0002179600000000, 0.0009774300000000 ] - [ -0.0031533100000000, -0.0002403000000000, 0.0007781500000000 ] - [ -0.0034042500000000, -0.0002064200000000, 0.0008654500000000 ] - [ -0.0036524900000000, 0.0003327600000000, 0.0006759100000000 ] - [ -0.0031180300000000, -0.0006072800000000, 0.0013182500000000 ] - [ -0.0037965100000000, 0.0000283100000000, 0.0005224300000000 ] - [ -0.0027419100000000, 0.0008083200000000, 0.0018183900000000 ] - [ -0.0029407300000000, -0.0002463000000000, -0.0000676300000000 ] - [ -0.0039064000000000, 0.0003596000000000, 0.0014224400000000 ] - [ -0.0028109300000000, 0.0008234200000000, 0.0001758200000000 ] - [ -0.0039299900000000, -0.0000456900000000, 0.0011087800000000 ] - [ -0.0039977900000000, 0.0034376000000000, -0.0003258000000000 ] - [ 0.0008283300000000, 0.0094161200000000, -0.0122643800000000 ] - [ -0.0022342400000000, 0.0029127300000000, -0.0001238900000000 ] - [ -0.0013401100000000, 0.0039281000000000, 0.0008253100000000 ] - [ -0.0012643000000000, 0.0028868400000000, -0.0005105400000000 ] - [ -0.0023319000000000, 0.0030160800000000, 0.0002190800000000 ] - [ -0.0014776700000000, 0.0031075500000000, -0.0000491200000000 ] - [ -0.0019699300000000, 0.0029846900000000, 0.0001381800000000 ] - [ -0.0007697000000000, -0.0009795900000000, 0.0012868900000000 ] - [ -0.0025542100000000, 0.0003395200000000, 0.0008423300000000 ] - [ 0.0013236700000000, -0.0114152100000000, 0.0008804700000000 ] - [ -0.0038432100000000, -0.0002008100000000, 0.0008516300000000 ] - [ -0.0019747300000000, 0.0001784200000000, 0.0012223300000000 ] - [ -0.0015472500000000, 0.0001227100000000, 0.0009644900000000 ] - [ -0.0020175600000000, 0.0001340200000000, 0.0011302400000000 ] - [ -0.0015191100000000, 0.0002436000000000, 0.0010092300000000 ] - [ -0.0041874900000000, -0.0052466400000000, -0.0005406600000000 ] - [ -0.0016108600000000, 0.0014448100000000, 0.0031042800000000 ] - [ -0.0021719800000000, -0.0024397700000000, -0.0004375500000000 ] - [ -0.0012464100000000, -0.0043992200000000, 0.0009702400000000 ] - [ -0.0016378600000000, -0.0028602700000000, -0.0001026700000000 ] - [ -0.0018637500000000, -0.0031343300000000, 0.0001611300000000 ] - [ -0.0016220300000000, -0.0030288100000000, -0.0000799100000000 ] - [ -0.0018807500000000, -0.0029347100000000, 0.0001425300000000 ] - [ -0.0013159100000000, -0.0006648200000000, 0.0057691600000000 ] - [ -0.0045870700000000, 0.0008362700000000, -0.0012129000000000 ] - [ -0.0015337600000000, -0.0000771000000000, 0.0014844600000000 ] - [ -0.0020039600000000, -0.0002023400000000, 0.0008709900000000 ] - [ -0.0021321300000000, -0.0001477800000000, 0.0017385200000000 ] - [ -0.0015193600000000, 0.0000863400000000, 0.0001006300000000 ] - [ -0.0019118100000000, -0.0002453900000000, 0.0011699600000000 ] - [ -0.0016589700000000, -0.0001030500000000, 0.0009024300000000 ] - [ -0.0986104600000000, -0.0052184100000000, -0.0099105100000000 ] - [ 0.0050428000000000, -0.0005632000000000, -0.0009679100000000 ] - [ 0.0001961900000000, -0.0006410000000000, -0.0010643000000000 ] - [ 0.0016790300000000, -0.0007853900000000, -0.0013375300000000 ] - [ 0.0013669500000000, -0.0006381800000000, -0.0013889100000000 ] - [ 0.0005505700000000, -0.0008502700000000, -0.0012801700000000 ] - [ 0.0011908700000000, -0.0007071300000000, -0.0013457800000000 ] - [ 0.0007804500000000, -0.0006941200000000, -0.0012951200000000 ] - [ 0.0011421500000000, 0.0009371200000000, -0.0015944200000000 ] - [ 0.0012154000000000, 0.0004431300000000, -0.0008599700000000 ] - [ 0.0012690600000000, 0.0003042800000000, -0.0017896000000000 ] - [ 0.0012268500000000, 0.0010983900000000, -0.0004260300000000 ] - [ 0.0011491400000000, -0.0001103700000000, -0.0027875800000000 ] - [ 0.0012136800000000, 0.0013314700000000, -0.0004506600000000 ] - [ 0.0012750700000000, 0.0018936900000000, -0.0024395500000000 ] - [ 0.0012249600000000, -0.0001825300000000, -0.0006083000000000 ] - [ 0.0143249400000000, 0.0050733300000000, 0.0077169200000000 ] - [ 0.0116150000000000, -0.0054279000000000, -0.0138586000000000 ] - [ 0.0011995200000000, 0.0017413500000000, 0.0025588900000000 ] - [ 0.0014933100000000, 0.0034045800000000, 0.0023921300000000 ] - [ 0.0013697200000000, 0.0019733200000000, 0.0028552300000000 ] - [ 0.0012615800000000, 0.0026348200000000, 0.0019210600000000 ] - [ 0.0012283900000000, 0.0024108800000000, 0.0025196000000000 ] - [ 0.0012562600000000, 0.0023207000000000, 0.0022693300000000 ] - [ 0.0028298500000000, -0.0030579200000000, 0.0028631400000000 ] - [ -0.0028348400000000, -0.0000061500000000, 0.0028526800000000 ] - [ 0.0028523500000000, -0.0019976200000000, 0.0032325800000000 ] - [ -0.0030002400000000, -0.0027662700000000, -0.0009419700000000 ] - [ 0.0000750100000000, -0.0021936300000000, 0.0028639600000000 ] - [ 0.0019661300000000, -0.0023638000000000, 0.0020211800000000 ] - [ 0.0002032200000000, -0.0025172000000000, 0.0027534500000000 ] - [ 0.0018779500000000, -0.0023064900000000, 0.0021476000000000 ] - [ 0.0021139200000000, -0.0000514100000000, -0.0050042400000000 ] - [ 0.0021900200000000, -0.0010324900000000, -0.0040675200000000 ] - [ 0.0045984500000000, -0.0020643800000000, -0.0047880700000000 ] - [ 0.0053137200000000, 0.0051167700000000, -0.0031757600000000 ] - [ 0.0019983400000000, -0.0005109200000000, -0.0047161800000000 ] - [ 0.0019298100000000, -0.0003561500000000, -0.0046089700000000 ] - [ 0.0020116400000000, -0.0004276400000000, -0.0046699500000000 ] - [ 0.0019015000000000, -0.0004178800000000, -0.0046112700000000 ] - [ -0.0014009600000000, -0.0006815200000000, -0.0014730900000000 ] - [ 0.0036156100000000, 0.0008555500000000, -0.0053696900000000 ] - [ 0.0014703800000000, 0.0005108800000000, -0.0045795700000000 ] - [ 0.0022811400000000, 0.0003517900000000, -0.0047398700000000 ] - [ 0.0025919700000000, 0.0004835400000000, -0.0044275600000000 ] - [ 0.0009335800000000, 0.0001301000000000, -0.0054704800000000 ] - [ 0.0021165700000000, 0.0004326300000000, -0.0045465100000000 ] - [ 0.0016413400000000, 0.0003993200000000, -0.0048283000000000 ] - [ 0.0004633600000000, 0.0018725500000000, 0.0006279800000000 ] - [ 0.0045266500000000, -0.0006845500000000, -0.0002968300000000 ] - [ 0.0015685400000000, -0.0008434000000000, 0.0007059500000000 ] - [ 0.0040235200000000, -0.0000806700000000, -0.0003087800000000 ] - [ 0.0035276000000000, -0.0002063400000000, -0.0001282100000000 ] - [ 0.0030048200000000, -0.0002770100000000, -0.0002201000000000 ] - [ 0.0035038200000000, -0.0001869500000000, -0.0000565200000000 ] - [ 0.0029805400000000, -0.0003961600000000, -0.0003150000000000 ] - [ 0.0063308600000000, 0.0008505400000000, -0.0016193300000000 ] - [ 0.0082361600000000, -0.0024204700000000, 0.0070750200000000 ] - [ 0.0033603700000000, 0.0001672900000000, -0.0002668600000000 ] - [ 0.0033931000000000, 0.0004630500000000, 0.0000451000000000 ] - [ 0.0035270900000000, -0.0001760200000000, -0.0009072100000000 ] - [ 0.0033147500000000, 0.0004552800000000, 0.0003844000000000 ] - [ 0.0033878200000000, 0.0002036800000000, -0.0003204400000000 ] - [ 0.0032839700000000, 0.0002507900000000, -0.0000366100000000 ]- atom: 65 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ 0.0005171200000000, -0.0007974700000000, 0.0015985200000000 ] - [ -0.0030325900000000, -0.0017361600000000, 0.0025918900000000 ] - [ 0.0003841100000000, -0.0014383200000000, 0.0015996400000000 ] - [ -0.0030456100000000, 0.0002065400000000, 0.0024514400000000 ] - [ -0.0013685800000000, -0.0013429700000000, 0.0012542800000000 ] - [ -0.0000743500000000, -0.0010855600000000, 0.0020047100000000 ] - [ -0.0012294200000000, -0.0009399400000000, 0.0013848100000000 ] - [ -0.0001682600000000, -0.0013535900000000, 0.0020192400000000 ] - [ -0.0215191700000000, -0.0103049500000000, -0.0248138600000000 ] - [ 0.0061306100000000, 0.0002285300000000, -0.0005178300000000 ] - [ -0.0007922300000000, 0.0010304100000000, 0.0019473800000000 ] - [ -0.0002121100000000, 0.0012946400000000, 0.0016925800000000 ] - [ -0.0003936100000000, 0.0011335000000000, 0.0018601500000000 ] - [ -0.0006838100000000, 0.0012142200000000, 0.0014798300000000 ] - [ -0.0005788900000000, 0.0011879500000000, 0.0018024200000000 ] - [ -0.0006541100000000, 0.0011568100000000, 0.0016284500000000 ] - [ 0.0002051600000000, -0.0005471000000000, 0.0003174300000000 ] - [ -0.0635108400000000, 0.0033337200000000, 0.0128075100000000 ] - [ -0.0028503700000000, -0.0002311900000000, 0.0007713400000000 ] - [ -0.0039097500000000, -0.0001570400000000, 0.0009196200000000 ] - [ -0.0034937300000000, -0.0002787700000000, 0.0009581900000000 ] - [ -0.0030473100000000, -0.0002336700000000, 0.0006790700000000 ] - [ -0.0034013800000000, -0.0002116800000000, 0.0008766300000000 ] - [ -0.0031485000000000, -0.0002453600000000, 0.0007900700000000 ] - [ -0.0029015600000000, 0.0001153700000000, 0.0009837500000000 ] - [ -0.0034350700000000, 0.0010741800000000, 0.0003265400000000 ] - [ -0.0027561000000000, 0.0004261400000000, 0.0011366100000000 ] - [ -0.0038112100000000, -0.0003631100000000, -0.0001800400000000 ] - [ -0.0036146500000000, 0.0006997500000000, 0.0017223700000000 ] - [ -0.0026444800000000, 0.0000925500000000, 0.0002333700000000 ] - [ -0.0037426900000000, -0.0003715900000000, 0.0014844700000000 ] - [ -0.0026208400000000, 0.0004990500000000, 0.0005450400000000 ] - [ 0.0005193000000000, 0.0025491100000000, 0.0004279900000000 ] - [ -0.0044872500000000, -0.0035883000000000, 0.0125141000000000 ] - [ -0.0012493600000000, 0.0030853700000000, 0.0002230100000000 ] - [ -0.0021468100000000, 0.0020513800000000, -0.0007364900000000 ] - [ -0.0022221600000000, 0.0031058400000000, 0.0006078200000000 ] - [ -0.0011515800000000, 0.0029779700000000, -0.0001205100000000 ] - [ -0.0020082300000000, 0.0028857300000000, 0.0001476900000000 ] - [ -0.0015144000000000, 0.0030102700000000, -0.0000396800000000 ] - [ -0.0027876600000000, 0.0013357000000000, 0.0008928100000000 ] - [ -0.0009999200000000, 0.0000007100000000, 0.0013252200000000 ] - [ -0.0050335900000000, 0.0119763400000000, 0.0012946800000000 ] - [ 0.0002904600000000, 0.0005492300000000, 0.0013223900000000 ] - [ -0.0015823100000000, 0.0001649800000000, 0.0009494300000000 ] - [ -0.0020106100000000, 0.0002198200000000, 0.0012054200000000 ] - [ -0.0015390600000000, 0.0002102700000000, 0.0010405100000000 ] - [ -0.0020392700000000, 0.0000993800000000, 0.0011627600000000 ] - [ 0.0007174000000000, -0.0007388000000000, 0.0006348500000000 ] - [ -0.0018676400000000, -0.0074603100000000, -0.0030245700000000 ] - [ -0.0013088100000000, -0.0035528000000000, 0.0005308400000000 ] - [ -0.0022461700000000, -0.0015848800000000, -0.0008815000000000 ] - [ -0.0018491100000000, -0.0031371000000000, 0.0002042600000000 ] - [ -0.0016184700000000, -0.0028606200000000, -0.0000612800000000 ] - [ -0.0018637600000000, -0.0029632700000000, 0.0001806200000000 ] - [ -0.0016013500000000, -0.0030589200000000, -0.0000436600000000 ] - [ -0.0022375900000000, 0.0003219500000000, -0.0036253700000000 ] - [ 0.0010468500000000, -0.0011890600000000, 0.0033915400000000 ] - [ -0.0020241000000000, -0.0002653700000000, 0.0006856500000000 ] - [ -0.0015510600000000, -0.0001398100000000, 0.0012996700000000 ] - [ -0.0014176100000000, -0.0001955100000000, 0.0004362500000000 ] - [ -0.0020471600000000, -0.0004282500000000, 0.0020875100000000 ] - [ -0.0016410400000000, -0.0000985400000000, 0.0010026700000000 ] - [ -0.0018994600000000, -0.0002425700000000, 0.0012699600000000 ] - [ 0.1048545600000000, 0.0029523400000000, 0.0049169700000000 ] - [ -0.0030391400000000, -0.0008567000000000, -0.0016397800000000 ] - [ 0.0018089200000000, -0.0007773900000000, -0.0015554600000000 ] - [ 0.0003190000000000, -0.0006333300000000, -0.0012773100000000 ] - [ 0.0006321500000000, -0.0007820600000000, -0.0012277300000000 ] - [ 0.0014510800000000, -0.0005700900000000, -0.0013348000000000 ] - [ 0.0008080400000000, -0.0007124200000000, -0.0012703600000000 ] - [ 0.0012208200000000, -0.0007252200000000, -0.0013201800000000 ] - [ 0.0008503900000000, 0.0004802800000000, -0.0010235400000000 ] - [ 0.0007850900000000, 0.0009770000000000, -0.0017609900000000 ] - [ 0.0007227000000000, 0.0011078700000000, -0.0008278600000000 ] - [ 0.0007751800000000, 0.0003095300000000, -0.0021947900000000 ] - [ 0.0008498300000000, 0.0015289500000000, 0.0001808800000000 ] - [ 0.0007857500000000, 0.0000820500000000, -0.0021657500000000 ] - [ 0.0007241500000000, -0.0004837600000000, -0.0001684900000000 ] - [ 0.0007724200000000, 0.0016002000000000, -0.0020048300000000 ] - [ -0.0118856500000000, -0.0002928100000000, -0.0028330200000000 ] - [ -0.0093608100000000, 0.0101738900000000, 0.0186817500000000 ] - [ 0.0011947600000000, 0.0029802100000000, 0.0022052000000000 ] - [ 0.0009068600000000, 0.0013131100000000, 0.0023684000000000 ] - [ 0.0010306700000000, 0.0027565400000000, 0.0018973000000000 ] - [ 0.0011338000000000, 0.0020927700000000, 0.0028395400000000 ] - [ 0.0011763200000000, 0.0023132800000000, 0.0022419600000000 ] - [ 0.0011410200000000, 0.0024052700000000, 0.0024931100000000 ] - [ -0.0004292500000000, -0.0016527600000000, 0.0018984900000000 ] - [ 0.0052751400000000, -0.0047803100000000, 0.0019426200000000 ] - [ -0.0004550600000000, -0.0027347700000000, 0.0015211000000000 ] - [ 0.0054391200000000, -0.0019143300000000, 0.0057439700000000 ] - [ 0.0023302600000000, -0.0025305700000000, 0.0018974400000000 ] - [ 0.0004351500000000, -0.0023611900000000, 0.0027418400000000 ] - [ 0.0022020800000000, -0.0022101600000000, 0.0020074300000000 ] - [ 0.0005224100000000, -0.0024214800000000, 0.0026179700000000 ] - [ 0.0017539500000000, -0.0007803000000000, -0.0042713400000000 ] - [ 0.0016793100000000, 0.0002052900000000, -0.0052120100000000 ] - [ -0.0007400900000000, 0.0012374000000000, -0.0044904000000000 ] - [ -0.0014631400000000, -0.0059968200000000, -0.0061092300000000 ] - [ 0.0018748200000000, -0.0003203000000000, -0.0045634800000000 ] - [ 0.0019414000000000, -0.0004744200000000, -0.0046705500000000 ] - [ 0.0018592600000000, -0.0004033100000000, -0.0046097400000000 ] - [ 0.0019704400000000, -0.0004126700000000, -0.0046675500000000 ] - [ 0.0052859900000000, 0.0015183000000000, -0.0078246200000000 ] - [ 0.0002542600000000, -0.0000218900000000, -0.0039109200000000 ] - [ 0.0024027400000000, 0.0003228400000000, -0.0046998800000000 ] - [ 0.0015892700000000, 0.0004793700000000, -0.0045394200000000 ] - [ 0.0012784600000000, 0.0003469500000000, -0.0048550700000000 ] - [ 0.0029505600000000, 0.0007097700000000, -0.0037872800000000 ] - [ 0.0017541400000000, 0.0003986200000000, -0.0047340800000000 ] - [ 0.0022328200000000, 0.0004299500000000, -0.0044484200000000 ] - [ 0.0061518300000000, -0.0023738300000000, -0.0009100300000000 ] - [ 0.0020704600000000, 0.0001968400000000, 0.0000227300000000 ] - [ 0.0050420000000000, 0.0003684400000000, -0.0010020300000000 ] - [ 0.0025775100000000, -0.0004083900000000, 0.0000367500000000 ] - [ 0.0030746600000000, -0.0002798200000000, -0.0001483600000000 ] - [ 0.0035994600000000, -0.0002098500000000, -0.0000536600000000 ] - [ 0.0030971400000000, -0.0003023800000000, -0.0002211000000000 ] - [ 0.0036244900000000, -0.0000886100000000, 0.0000427100000000 ] - [ 0.0002564800000000, -0.0003576100000000, 0.0013415300000000 ] - [ -0.0016648800000000, 0.0029231000000000, -0.0074152600000000 ] - [ 0.0032385300000000, 0.0003198800000000, -0.0000099300000000 ] - [ 0.0032087900000000, 0.0000237300000000, -0.0003228500000000 ] - [ 0.0030724300000000, 0.0006677900000000, 0.0006352200000000 ] - [ 0.0032897600000000, 0.0000335000000000, -0.0006597700000000 ] - [ 0.0032155300000000, 0.0002831600000000, 0.0000451700000000 ] - [ 0.0033196000000000, 0.0002365200000000, -0.0002384000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012121300000000, -0.0013998800000000, 0.0018467300000000 ] - [ 0.0019819100000000, -0.0029472000000000, 0.0025672900000000 ] - [ 0.0006672300000000, -0.0013298400000000, 0.0012301500000000 ] - [ -0.0047523000000000, -0.0021872200000000, -0.0013576600000000 ] - [ -0.0004797800000000, -0.0012747300000000, 0.0015578000000000 ] - [ -0.0006981400000000, -0.0013189700000000, 0.0016017200000000 ] - [ -0.0007529500000000, -0.0011109900000000, 0.0020300700000000 ] - [ -0.0006589500000000, -0.0010094200000000, 0.0019135000000000 ] - [ 0.0117905200000000, 0.0078209500000000, 0.0197271300000000 ] - [ -0.0001480200000000, 0.0012193500000000, 0.0016582500000000 ] - [ -0.0002280300000000, -0.0010363600000000, 0.0021539700000000 ] - [ -0.0010253100000000, 0.0007321700000000, 0.0017626200000000 ] - [ -0.0004911100000000, 0.0012732400000000, 0.0017463500000000 ] - [ -0.0007998100000000, 0.0014601400000000, 0.0022342700000000 ] - [ -0.0007792000000000, 0.0010326400000000, 0.0017079100000000 ] - [ -0.0006509500000000, 0.0007420800000000, 0.0015856900000000 ] - [ -0.0044855700000000, 0.0013369900000000, 0.0017985700000000 ] - [ -0.0040396300000000, 0.0013219900000000, 0.0014949700000000 ] - [ -0.0030793200000000, -0.0009871100000000, 0.0006797000000000 ] - [ -0.0033276200000000, -0.0013815100000000, 0.0008877700000000 ] - [ -0.0032216900000000, -0.0000511200000000, 0.0009024400000000 ] - [ -0.0033968600000000, -0.0000749200000000, 0.0009189800000000 ] - [ -0.0032335500000000, -0.0004410800000000, 0.0007733300000000 ] - [ -0.0032350900000000, -0.0003809100000000, 0.0007235500000000 ] - [ -0.0031628200000000, 0.0000369800000000, 0.0010046800000000 ] - [ -0.0038860400000000, -0.0024762300000000, 0.0029218100000000 ] - [ -0.0034159200000000, 0.0005055900000000, 0.0004961800000000 ] - [ -0.0027465800000000, 0.0010280800000000, -0.0044093700000000 ] - [ -0.0032591400000000, -0.0001668900000000, 0.0003114500000000 ] - [ -0.0031983900000000, 0.0000580200000000, 0.0007100200000000 ] - [ -0.0035004800000000, 0.0006204300000000, 0.0014870900000000 ] - [ -0.0034668000000000, 0.0004491700000000, 0.0010357500000000 ] - [ -0.0018096300000000, 0.0031144600000000, 0.0001063900000000 ] - [ 0.0036271500000000, 0.0215030800000000, -0.0258638200000000 ] - [ -0.0017240000000000, 0.0027160400000000, 0.0000569900000000 ] - [ -0.0016032000000000, -0.0030844000000000, -0.0024124300000000 ] - [ -0.0016270100000000, 0.0029919100000000, -0.0002166800000000 ] - [ -0.0018117500000000, 0.0029658900000000, -0.0000553100000000 ] - [ -0.0017370200000000, 0.0028625600000000, 0.0001930600000000 ] - [ -0.0017670700000000, 0.0029813200000000, 0.0000938900000000 ] - [ -0.0020328000000000, -0.0042475500000000, 0.0004846400000000 ] - [ -0.0017267400000000, -0.0001948200000000, 0.0009644000000000 ] - [ -0.0113763700000000, 0.0575512300000000, 0.0092989500000000 ] - [ -0.0015878100000000, 0.0007031300000000, 0.0013588300000000 ] - [ -0.0017833400000000, 0.0000364600000000, 0.0010119300000000 ] - [ -0.0017821400000000, -0.0000699800000000, 0.0009671800000000 ] - [ -0.0018260500000000, 0.0002938900000000, 0.0011537100000000 ] - [ -0.0017657400000000, 0.0003761900000000, 0.0012312700000000 ] - [ -0.0029164900000000, -0.0036051600000000, -0.0002679800000000 ] - [ -0.0006315300000000, -0.0028679900000000, -0.0001535800000000 ] - [ -0.0006799500000000, -0.0037272500000000, 0.0013515300000000 ] - [ -0.0034015100000000, -0.0037312600000000, 0.0006115700000000 ] - [ -0.0014927900000000, -0.0028666800000000, 0.0003393600000000 ] - [ -0.0019169100000000, -0.0029391700000000, 0.0002327700000000 ] - [ -0.0020043700000000, -0.0032527000000000, -0.0005198700000000 ] - [ -0.0015109300000000, -0.0032253400000000, -0.0003207200000000 ] - [ -0.0017459400000000, 0.0004832100000000, 0.0004437100000000 ] - [ -0.0039022700000000, 0.0010281500000000, -0.0006799600000000 ] - [ -0.0017029800000000, -0.0008749900000000, 0.0013948400000000 ] - [ -0.0015759500000000, -0.0008553700000000, 0.0016165600000000 ] - [ -0.0021120400000000, 0.0005588000000000, 0.0013534200000000 ] - [ -0.0012763900000000, 0.0006296500000000, 0.0013416700000000 ] - [ -0.0017798400000000, -0.0006860500000000, 0.0010119000000000 ] - [ -0.0019074000000000, -0.0008695100000000, 0.0009980900000000 ] - [ -0.0038763100000000, -0.1045592000000000, 0.0009608700000000 ] - [ 0.0011491100000000, -0.0012331700000000, -0.0014701100000000 ] - [ 0.0010699200000000, 0.0034885000000000, -0.0017990300000000 ] - [ 0.0009246300000000, -0.0001741900000000, -0.0012610500000000 ] - [ 0.0010722000000000, -0.0009042600000000, -0.0012937700000000 ] - [ 0.0008599500000000, -0.0011419000000000, -0.0013489600000000 ] - [ 0.0010031400000000, -0.0005300700000000, -0.0012796300000000 ] - [ 0.0010156600000000, -0.0003579400000000, -0.0012799500000000 ] - [ 0.0018200500000000, 0.0013626300000000, -0.0017666700000000 ] - [ 0.0003777200000000, 0.0014809500000000, -0.0022030300000000 ] - [ -0.0001888000000000, -0.0000972500000000, -0.0003597300000000 ] - [ 0.0018841700000000, -0.0005291900000000, 0.0001328700000000 ] - [ 0.0007685000000000, 0.0013610300000000, -0.0008350800000000 ] - [ 0.0012674900000000, 0.0014797100000000, -0.0008807100000000 ] - [ 0.0014019600000000, -0.0000928500000000, -0.0020204300000000 ] - [ 0.0006103000000000, -0.0005296000000000, -0.0018967300000000 ] - [ 0.0079050400000000, 0.0022784200000000, 0.0027630200000000 ] - [ -0.0016599100000000, 0.0021785100000000, 0.0042491000000000 ] - [ 0.0003812300000000, 0.0038972500000000, 0.0019087700000000 ] - [ 0.0016791300000000, 0.0040974600000000, 0.0022321500000000 ] - [ 0.0010065900000000, 0.0021740900000000, 0.0021265700000000 ] - [ 0.0016241200000000, 0.0021951500000000, 0.0021828800000000 ] - [ 0.0013125300000000, 0.0027853200000000, 0.0025403300000000 ] - [ 0.0010441700000000, 0.0027352600000000, 0.0025250100000000 ] - [ 0.0016239100000000, -0.0023964100000000, 0.0024892500000000 ] - [ -0.0006148100000000, 0.0125197200000000, -0.0059639900000000 ] - [ 0.0004755600000000, -0.0023797900000000, 0.0020969000000000 ] - [ 0.0051134200000000, 0.0103286000000000, 0.0209457900000000 ] - [ 0.0009741800000000, -0.0022930900000000, 0.0028559600000000 ] - [ 0.0012812900000000, -0.0023087100000000, 0.0024883800000000 ] - [ 0.0013294700000000, -0.0021639100000000, 0.0018077100000000 ] - [ 0.0012529900000000, -0.0023641200000000, 0.0022795500000000 ] - [ 0.0031495200000000, 0.0000833700000000, -0.0045575300000000 ] - [ 0.0013680600000000, 0.0002576500000000, -0.0042703700000000 ] - [ -0.0066470900000000, 0.0000578500000000, -0.0058054300000000 ] - [ 0.0041012100000000, -0.0006341000000000, -0.0051538100000000 ] - [ 0.0018709300000000, -0.0002644800000000, -0.0046313800000000 ] - [ 0.0019817700000000, -0.0002806000000000, -0.0046198200000000 ] - [ 0.0020262100000000, -0.0006002600000000, -0.0046430700000000 ] - [ 0.0018639400000000, -0.0005739900000000, -0.0046626600000000 ] - [ 0.0011819100000000, -0.0006873400000000, -0.0022878300000000 ] - [ 0.0023757200000000, 0.0002910100000000, -0.0043936800000000 ] - [ 0.0019588800000000, 0.0010560100000000, -0.0050894100000000 ] - [ 0.0018546800000000, 0.0005527200000000, -0.0048279800000000 ] - [ 0.0020392500000000, 0.0001857500000000, -0.0046046600000000 ] - [ 0.0014543400000000, -0.0021451000000000, -0.0068823300000000 ] - [ 0.0019314600000000, 0.0006302800000000, -0.0045841700000000 ] - [ 0.0021227800000000, 0.0015622900000000, -0.0039970700000000 ] - [ 0.0017242000000000, 0.0021728100000000, 0.0017827100000000 ] - [ 0.0035199300000000, -0.0001181800000000, -0.0000972700000000 ] - [ 0.0049266500000000, 0.0037940400000000, -0.0074558800000000 ] - [ 0.0030500300000000, -0.0003923800000000, -0.0002525600000000 ] - [ 0.0033162700000000, -0.0002380100000000, -0.0001938200000000 ] - [ 0.0030281900000000, -0.0003098200000000, -0.0005432600000000 ] - [ 0.0033347700000000, -0.0002203300000000, -0.0000098200000000 ] - [ 0.0037026900000000, -0.0000475700000000, 0.0006434000000000 ] - [ 0.0075005600000000, -0.0007639000000000, -0.0010319300000000 ] - [ 0.0015964600000000, -0.0003340700000000, -0.0010405200000000 ] - [ 0.0026310800000000, 0.0007819200000000, -0.0000320600000000 ] - [ 0.0037388400000000, 0.0010487500000000, -0.0001772000000000 ] - [ 0.0032345700000000, 0.0001949500000000, -0.0000659000000000 ] - [ 0.0032912300000000, 0.0003108200000000, 0.0001774000000000 ] - [ 0.0033386200000000, 0.0003138200000000, -0.0002083500000000 ] - [ 0.0033270100000000, 0.0002479200000000, -0.0002390100000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000761700000000, -0.0009473900000000, 0.0016386800000000 ] - [ -0.0032689600000000, 0.0006048600000000, 0.0009222600000000 ] - [ -0.0019568000000000, -0.0010190800000000, 0.0022573600000000 ] - [ 0.0034853300000000, -0.0001557800000000, 0.0048645400000000 ] - [ -0.0008051000000000, -0.0010725800000000, 0.0019256100000000 ] - [ -0.0005880000000000, -0.0010295400000000, 0.0018825200000000 ] - [ -0.0005294800000000, -0.0012399000000000, 0.0014513200000000 ] - [ -0.0006270800000000, -0.0013413600000000, 0.0015713000000000 ] - [ -0.0130154200000000, -0.0056650200000000, -0.0160599600000000 ] - [ -0.0011571400000000, 0.0011310200000000, 0.0018348400000000 ] - [ -0.0010694200000000, 0.0033947400000000, 0.0013330300000000 ] - [ -0.0002531000000000, 0.0016172100000000, 0.0017224500000000 ] - [ -0.0007934300000000, 0.0010744300000000, 0.0017370300000000 ] - [ -0.0004891900000000, 0.0008854600000000, 0.0012489300000000 ] - [ -0.0005057200000000, 0.0013153400000000, 0.0017761900000000 ] - [ -0.0006352600000000, 0.0016064600000000, 0.0018971300000000 ] - [ -0.0020648100000000, -0.0017994000000000, -0.0001455800000000 ] - [ -0.0021127600000000, -0.0017603700000000, 0.0001008000000000 ] - [ -0.0034775300000000, 0.0005340100000000, 0.0009752800000000 ] - [ -0.0032224200000000, 0.0009299900000000, 0.0007674900000000 ] - [ -0.0033294400000000, -0.0004034600000000, 0.0007515300000000 ] - [ -0.0031553500000000, -0.0003801000000000, 0.0007340100000000 ] - [ -0.0033180600000000, -0.0000131900000000, 0.0008813800000000 ] - [ -0.0033178500000000, -0.0000731500000000, 0.0009307500000000 ] - [ -0.0033906800000000, 0.0004165500000000, 0.0006485900000000 ] - [ -0.0026630700000000, 0.0029508000000000, -0.0012773100000000 ] - [ -0.0031371100000000, -0.0000549500000000, 0.0011591300000000 ] - [ -0.0038108900000000, -0.0005744900000000, 0.0060890000000000 ] - [ -0.0032966100000000, 0.0006246700000000, 0.0013387200000000 ] - [ -0.0033540100000000, 0.0003962300000000, 0.0009455100000000 ] - [ -0.0030583900000000, -0.0001753700000000, 0.0001579400000000 ] - [ -0.0030856800000000, 0.0000009300000000, 0.0006179200000000 ] - [ -0.0016773300000000, 0.0028793900000000, -0.0000115900000000 ] - [ -0.0069303000000000, -0.0152745000000000, 0.0250749300000000 ] - [ -0.0017590500000000, 0.0032757500000000, 0.0000404300000000 ] - [ -0.0018815100000000, 0.0090504000000000, 0.0024979500000000 ] - [ -0.0018579600000000, 0.0029990400000000, 0.0003139800000000 ] - [ -0.0016732500000000, 0.0030259400000000, 0.0001541900000000 ] - [ -0.0017479400000000, 0.0031291100000000, -0.0000994100000000 ] - [ -0.0017170500000000, 0.0030094500000000, 0.0000027000000000 ] - [ -0.0015190400000000, 0.0045845500000000, 0.0017006800000000 ] - [ -0.0018291500000000, 0.0005401900000000, 0.0012093500000000 ] - [ 0.0087158900000000, -0.0612868600000000, -0.0079393600000000 ] - [ -0.0019691900000000, -0.0003635100000000, 0.0008140700000000 ] - [ -0.0017725400000000, 0.0003080200000000, 0.0011630500000000 ] - [ -0.0017743800000000, 0.0004130400000000, 0.0012061200000000 ] - [ -0.0017307500000000, 0.0000491900000000, 0.0010208500000000 ] - [ -0.0017907800000000, -0.0000331100000000, 0.0009400600000000 ] - [ -0.0005578600000000, -0.0023745600000000, 0.0003633100000000 ] - [ -0.0028485600000000, -0.0031029800000000, 0.0002622700000000 ] - [ -0.0028107200000000, -0.0022649400000000, -0.0012616700000000 ] - [ -0.0000681500000000, -0.0022552500000000, -0.0005196400000000 ] - [ -0.0019900700000000, -0.0031260500000000, -0.0002426600000000 ] - [ -0.0015665400000000, -0.0030530400000000, -0.0001356600000000 ] - [ -0.0014772000000000, -0.0027394900000000, 0.0006195500000000 ] - [ -0.0019737700000000, -0.0027650000000000, 0.0004200300000000 ] - [ -0.0018135200000000, -0.0008330100000000, 0.0017469800000000 ] - [ 0.0003507200000000, -0.0013783500000000, 0.0028574200000000 ] - [ -0.0018487300000000, 0.0005343400000000, 0.0007753600000000 ] - [ -0.0019831700000000, 0.0005134300000000, 0.0005540200000000 ] - [ -0.0014422600000000, -0.0009062200000000, 0.0008190400000000 ] - [ -0.0022801300000000, -0.0009753200000000, 0.0008302900000000 ] - [ -0.0017748800000000, 0.0003413500000000, 0.0011637500000000 ] - [ -0.0016480300000000, 0.0005262300000000, 0.0011791300000000 ] - [ 0.0042796300000000, 0.1074352000000000, -0.0018678200000000 ] - [ 0.0008543900000000, -0.0001824900000000, -0.0011428300000000 ] - [ 0.0009267100000000, -0.0048947300000000, -0.0008225600000000 ] - [ 0.0010768200000000, -0.0012492300000000, -0.0013560300000000 ] - [ 0.0009287300000000, -0.0005151300000000, -0.0013232100000000 ] - [ 0.0011398100000000, -0.0002772700000000, -0.0012670600000000 ] - [ 0.0009978300000000, -0.0008914900000000, -0.0013364100000000 ] - [ 0.0009845400000000, -0.0010635400000000, -0.0013349000000000 ] - [ 0.0001781900000000, 0.0000499700000000, -0.0008483000000000 ] - [ 0.0016222400000000, -0.0000682400000000, -0.0004133000000000 ] - [ 0.0021951700000000, 0.0015148800000000, -0.0022594400000000 ] - [ 0.0001110000000000, 0.0019510100000000, -0.0027558600000000 ] - [ 0.0012288500000000, 0.0000485000000000, -0.0017801500000000 ] - [ 0.0007367500000000, -0.0000695500000000, -0.0017350600000000 ] - [ 0.0005943200000000, 0.0015190200000000, -0.0005887400000000 ] - [ 0.0013958100000000, 0.0019504400000000, -0.0007151300000000 ] - [ -0.0055350400000000, 0.0024481400000000, 0.0020014600000000 ] - [ 0.0040731600000000, 0.0025177600000000, 0.0004817800000000 ] - [ 0.0020358600000000, 0.0008227000000000, 0.0028577300000000 ] - [ 0.0007127700000000, 0.0006132800000000, 0.0025284700000000 ] - [ 0.0013943500000000, 0.0025502800000000, 0.0026367100000000 ] - [ 0.0007776200000000, 0.0025296200000000, 0.0025807900000000 ] - [ 0.0010858500000000, 0.0019388300000000, 0.0022185000000000 ] - [ 0.0013567400000000, 0.0019880200000000, 0.0022371600000000 ] - [ 0.0007786200000000, -0.0023359700000000, 0.0022747300000000 ] - [ 0.0030197200000000, -0.0171807800000000, 0.0105721900000000 ] - [ 0.0019301400000000, -0.0023473800000000, 0.0026657100000000 ] - [ -0.0026889800000000, -0.0152145000000000, -0.0162604100000000 ] - [ 0.0014247500000000, -0.0024380800000000, 0.0019097800000000 ] - [ 0.0011197300000000, -0.0024210300000000, 0.0022736400000000 ] - [ 0.0010682100000000, -0.0025654000000000, 0.0029650400000000 ] - [ 0.0011492600000000, -0.0023633000000000, 0.0024821400000000 ] - [ 0.0007306700000000, -0.0009181100000000, -0.0047229800000000 ] - [ 0.0025027600000000, -0.0010929200000000, -0.0050105400000000 ] - [ 0.0105684000000000, -0.0008973100000000, -0.0034753800000000 ] - [ -0.0002330500000000, -0.0001882900000000, -0.0041252300000000 ] - [ 0.0020001900000000, -0.0005683700000000, -0.0046503900000000 ] - [ 0.0018902900000000, -0.0005515300000000, -0.0046610600000000 ] - [ 0.0018453200000000, -0.0002309200000000, -0.0046365000000000 ] - [ 0.0020088100000000, -0.0002571900000000, -0.0046200100000000 ] - [ 0.0026993900000000, 0.0015240200000000, -0.0070192600000000 ] - [ 0.0014968500000000, 0.0005410200000000, -0.0048902500000000 ] - [ 0.0019113800000000, -0.0002273700000000, -0.0041870300000000 ] - [ 0.0020167200000000, 0.0002766500000000, -0.0044516600000000 ] - [ 0.0018313400000000, 0.0006458900000000, -0.0046753300000000 ] - [ 0.0024187200000000, 0.0029805900000000, -0.0023871900000000 ] - [ 0.0019388600000000, 0.0001988500000000, -0.0046966800000000 ] - [ 0.0017509900000000, -0.0007331300000000, -0.0052827700000000 ] - [ 0.0048681800000000, -0.0026760200000000, -0.0020539100000000 ] - [ 0.0030833200000000, -0.0003761900000000, -0.0001779300000000 ] - [ 0.0016814500000000, -0.0043241800000000, 0.0072380200000000 ] - [ 0.0035550500000000, -0.0000979700000000, -0.0000223000000000 ] - [ 0.0032875000000000, -0.0002535000000000, -0.0000811500000000 ] - [ 0.0035772100000000, -0.0001809600000000, 0.0002694200000000 ] - [ 0.0032697100000000, -0.0002702500000000, -0.0002659500000000 ] - [ 0.0028972700000000, -0.0004464300000000, -0.0009222800000000 ] - [ -0.0009068000000000, 0.0012481300000000, 0.0007556400000000 ] - [ 0.0050220000000000, 0.0008133300000000, 0.0007844800000000 ] - [ 0.0039713300000000, -0.0002918800000000, -0.0002439600000000 ] - [ 0.0028626900000000, -0.0005616800000000, -0.0001000900000000 ] - [ 0.0033698100000000, 0.0002927300000000, -0.0002119400000000 ] - [ 0.0033149200000000, 0.0001802600000000, -0.0004529000000000 ] - [ 0.0032635200000000, 0.0001760700000000, -0.0000643400000000 ] - [ 0.0032784400000000, 0.0002423200000000, -0.0000350600000000 ]- atom: 65 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ 0.0009081000000000, -0.0005431200000000, 0.0019365900000000 ] - [ -0.0050428000000000, 0.0005352300000000, 0.0022018400000000 ] - [ 0.0005289700000000, -0.0014562300000000, 0.0019008600000000 ] - [ -0.0031615800000000, -0.0009231100000000, 0.0023286200000000 ] - [ -0.0008704400000000, -0.0014640000000000, 0.0008684100000000 ] - [ -0.0004322600000000, -0.0012413900000000, 0.0013786800000000 ] - [ -0.0008085600000000, -0.0008536400000000, 0.0009779500000000 ] - [ -0.0005724900000000, -0.0010807900000000, 0.0014449900000000 ] - [ 0.0097201100000000, 0.0085401600000000, 0.0169597500000000 ] - [ 0.0044380800000000, 0.0005710700000000, 0.0004923600000000 ] - [ -0.0007795300000000, 0.0012489000000000, 0.0027983100000000 ] - [ -0.0003311800000000, 0.0013624700000000, 0.0020827700000000 ] - [ -0.0007761800000000, 0.0011834300000000, 0.0012699200000000 ] - [ -0.0004957900000000, 0.0012210900000000, 0.0003491000000000 ] - [ -0.0007123700000000, 0.0011559700000000, 0.0014340700000000 ] - [ -0.0005299500000000, 0.0011958800000000, 0.0010204400000000 ] - [ -0.0031281800000000, 0.0000951500000000, 0.0033838500000000 ] - [ -0.0466843500000000, 0.0027611000000000, 0.0110115200000000 ] - [ -0.0030011100000000, -0.0001724200000000, 0.0014338600000000 ] - [ -0.0039366300000000, 0.0000098400000000, 0.0017708500000000 ] - [ -0.0032795100000000, -0.0003569000000000, -0.0000001100000000 ] - [ -0.0028757600000000, -0.0003662500000000, -0.0002199200000000 ] - [ -0.0033000600000000, -0.0002702000000000, 0.0002483300000000 ] - [ -0.0030850300000000, -0.0003257200000000, 0.0002354100000000 ] - [ -0.0032414100000000, 0.0001635600000000, 0.0010314400000000 ] - [ -0.0027206200000000, 0.0042444200000000, -0.0018249800000000 ] - [ -0.0030985900000000, 0.0002551800000000, 0.0012591900000000 ] - [ -0.0033554100000000, -0.0016387600000000, -0.0004431300000000 ] - [ -0.0035377900000000, -0.0001015200000000, 0.0002443200000000 ] - [ -0.0028681300000000, 0.0000310000000000, 0.0000154000000000 ] - [ -0.0038082400000000, 0.0007554800000000, -0.0000250500000000 ] - [ -0.0027657200000000, 0.0006443200000000, 0.0003088700000000 ] - [ -0.0001308300000000, 0.0023938300000000, 0.0009556000000000 ] - [ -0.0118133700000000, -0.0211220800000000, 0.0435826700000000 ] - [ -0.0014113100000000, 0.0030296900000000, 0.0004955600000000 ] - [ -0.0018672700000000, 0.0018426800000000, -0.0002059600000000 ] - [ -0.0020689000000000, 0.0028607200000000, -0.0010285500000000 ] - [ -0.0014031200000000, 0.0029314500000000, -0.0006221500000000 ] - [ -0.0018845500000000, 0.0032917500000000, -0.0004741300000000 ] - [ -0.0016462400000000, 0.0031361800000000, -0.0003180100000000 ] - [ -0.0021612700000000, 0.0036570500000000, 0.0043288600000000 ] - [ -0.0013386900000000, 0.0000929500000000, 0.0020820300000000 ] - [ -0.0032209000000000, 0.0115411000000000, 0.0037538100000000 ] - [ -0.0003992800000000, 0.0007933900000000, 0.0019403500000000 ] - [ -0.0017232000000000, 0.0000173500000000, 0.0004199000000000 ] - [ -0.0020092800000000, -0.0001068000000000, 0.0002200500000000 ] - [ -0.0016626400000000, 0.0000766700000000, 0.0005205100000000 ] - [ -0.0019637000000000, -0.0000584600000000, 0.0001973000000000 ] - [ -0.0030050200000000, -0.0041741000000000, 0.0004953100000000 ] - [ -0.0009929800000000, -0.0066122800000000, -0.0017900600000000 ] - [ -0.0014826300000000, -0.0029877000000000, 0.0009519100000000 ] - [ -0.0018743600000000, -0.0016061400000000, -0.0001715700000000 ] - [ -0.0020736800000000, -0.0030267400000000, -0.0004545900000000 ] - [ -0.0014105600000000, -0.0028391500000000, -0.0005493200000000 ] - [ -0.0019627200000000, -0.0031423900000000, -0.0003393200000000 ] - [ -0.0014702200000000, -0.0031766900000000, -0.0004788900000000 ] - [ -0.0006929600000000, 0.0003557500000000, -0.0022289500000000 ] - [ -0.0028769700000000, 0.0002246000000000, 0.0005827400000000 ] - [ -0.0017858400000000, -0.0003519600000000, 0.0009992200000000 ] - [ -0.0016991300000000, -0.0004488100000000, 0.0014111300000000 ] - [ -0.0007234200000000, -0.0003887600000000, -0.0005767600000000 ] - [ -0.0029168100000000, -0.0004767200000000, 0.0006940300000000 ] - [ -0.0014053700000000, 0.0001444200000000, 0.0007114800000000 ] - [ -0.0021165200000000, 0.0000658100000000, 0.0007297900000000 ] - [ 0.0592426600000000, 0.0019819300000000, -0.0808124900000000 ] - [ -0.0012209200000000, -0.0009296500000000, -0.0025084100000000 ] - [ 0.0016953200000000, -0.0011322400000000, -0.0025773400000000 ] - [ 0.0005588400000000, -0.0006246900000000, -0.0017699400000000 ] - [ 0.0007140800000000, -0.0007423700000000, -0.0005891500000000 ] - [ 0.0012949300000000, -0.0006561500000000, -0.0000346400000000 ] - [ 0.0008513700000000, -0.0006888300000000, -0.0008407800000000 ] - [ 0.0011434900000000, -0.0006974000000000, -0.0005727800000000 ] - [ -0.0002655700000000, 0.0001960000000000, -0.0006457600000000 ] - [ 0.0015426900000000, 0.0005361800000000, -0.0008387900000000 ] - [ -0.0000631800000000, 0.0015168400000000, -0.0006437500000000 ] - [ 0.0014125300000000, 0.0009296300000000, -0.0015759000000000 ] - [ 0.0006804400000000, 0.0015775900000000, 0.0000966900000000 ] - [ 0.0012233000000000, 0.0010287400000000, -0.0010902700000000 ] - [ 0.0004479700000000, -0.0007795500000000, -0.0002375200000000 ] - [ 0.0015592700000000, 0.0001186100000000, -0.0014652800000000 ] - [ 0.0054449200000000, 0.0014169100000000, -0.0008892400000000 ] - [ -0.0099076300000000, 0.0084748000000000, 0.0140920300000000 ] - [ 0.0012124300000000, 0.0025545800000000, 0.0015282800000000 ] - [ 0.0009686200000000, 0.0011456000000000, 0.0014895500000000 ] - [ 0.0015266100000000, 0.0023286200000000, 0.0036159600000000 ] - [ 0.0006141100000000, 0.0019387800000000, 0.0040577000000000 ] - [ 0.0013202600000000, 0.0024217900000000, 0.0030750000000000 ] - [ 0.0009083700000000, 0.0024851900000000, 0.0031321400000000 ] - [ -0.0003811600000000, -0.0018211500000000, 0.0012470300000000 ] - [ 0.0069286000000000, -0.0185926400000000, 0.0029056900000000 ] - [ -0.0002661900000000, -0.0027699000000000, 0.0009712800000000 ] - [ 0.0041571800000000, 0.0040895600000000, 0.0066425800000000 ] - [ 0.0015465100000000, -0.0018555200000000, 0.0035590800000000 ] - [ 0.0008384700000000, -0.0021751100000000, 0.0033152900000000 ] - [ 0.0012913800000000, -0.0027315900000000, 0.0037703600000000 ] - [ 0.0009543300000000, -0.0024719600000000, 0.0032016200000000 ] - [ 0.0013594200000000, -0.0003868100000000, -0.0054669600000000 ] - [ 0.0020992400000000, -0.0000802900000000, -0.0061712200000000 ] - [ -0.0009339300000000, 0.0001715600000000, -0.0054675800000000 ] - [ -0.0001223100000000, -0.0046151900000000, -0.0065990500000000 ] - [ 0.0019045000000000, -0.0003538000000000, -0.0041140100000000 ] - [ 0.0019927100000000, -0.0004373400000000, -0.0041954300000000 ] - [ 0.0018652600000000, -0.0003490000000000, -0.0042202100000000 ] - [ 0.0019944600000000, -0.0003524000000000, -0.0042657800000000 ] - [ 0.0016902600000000, -0.0003361600000000, -0.0013428900000000 ] - [ 0.0015039400000000, 0.0001616600000000, -0.0038003800000000 ] - [ 0.0022314400000000, 0.0005983800000000, -0.0047139000000000 ] - [ 0.0017922600000000, 0.0005658600000000, -0.0045887000000000 ] - [ 0.0011278300000000, 0.0002751000000000, -0.0048325200000000 ] - [ 0.0037571500000000, 0.0021169900000000, 0.0001262900000000 ] - [ 0.0016818400000000, 0.0002958300000000, -0.0046920400000000 ] - [ 0.0022917600000000, -0.0000897300000000, -0.0041548100000000 ] - [ 0.0038271500000000, 0.0021583700000000, -0.0006859700000000 ] - [ 0.0031278000000000, 0.0003796200000000, -0.0002890600000000 ] - [ 0.0047583500000000, -0.0006768900000000, -0.0012685300000000 ] - [ 0.0029417500000000, -0.0003561500000000, -0.0002072300000000 ] - [ 0.0030520600000000, -0.0003687200000000, 0.0001114600000000 ] - [ 0.0037889900000000, -0.0002260300000000, 0.0007886500000000 ] - [ 0.0030585400000000, -0.0003373700000000, 0.0000361700000000 ] - [ 0.0036724700000000, 0.0000588100000000, 0.0007690200000000 ] - [ -0.0044915800000000, 0.0005307100000000, 0.0004934100000000 ] - [ 0.0013392300000000, 0.0026832700000000, -0.0054725500000000 ] - [ 0.0029371100000000, 0.0004339700000000, -0.0003406300000000 ] - [ 0.0033435300000000, 0.0003171400000000, -0.0005506700000000 ] - [ 0.0029991800000000, 0.0005780800000000, 0.0010528300000000 ] - [ 0.0034783200000000, 0.0002053400000000, 0.0004342500000000 ] - [ 0.0033015200000000, 0.0001434700000000, 0.0002459700000000 ] - [ 0.0034538400000000, 0.0001023000000000, 0.0000652900000000 ]- atom: 65 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ -0.0021991900000000, -0.0018161600000000, 0.0015472000000000 ] - [ 0.0037605600000000, -0.0028920700000000, 0.0012843500000000 ] - [ -0.0018163800000000, -0.0008902900000000, 0.0015822900000000 ] - [ 0.0018694500000000, -0.0014298000000000, 0.0011460900000000 ] - [ -0.0004126800000000, -0.0008868900000000, 0.0026133500000000 ] - [ -0.0008528000000000, -0.0011069800000000, 0.0021050600000000 ] - [ -0.0004760900000000, -0.0014931400000000, 0.0025042300000000 ] - [ -0.0007115000000000, -0.0012681300000000, 0.0020402500000000 ] - [ -0.0108485400000000, -0.0062357400000000, -0.0137287100000000 ] - [ -0.0057412300000000, 0.0017833900000000, 0.0030053000000000 ] - [ -0.0005077200000000, 0.0010996600000000, 0.0006900300000000 ] - [ -0.0009518200000000, 0.0009850800000000, 0.0014007800000000 ] - [ -0.0005092800000000, 0.0011654600000000, 0.0022136900000000 ] - [ -0.0007887500000000, 0.0011260200000000, 0.0031332800000000 ] - [ -0.0005713700000000, 0.0011935200000000, 0.0020489700000000 ] - [ -0.0007564600000000, 0.0011553900000000, 0.0024619500000000 ] - [ -0.0034011000000000, -0.0005465500000000, -0.0017497600000000 ] - [ 0.0377872800000000, -0.0030396400000000, -0.0092261900000000 ] - [ -0.0035516200000000, -0.0002811700000000, 0.0002197400000000 ] - [ -0.0026176400000000, -0.0004630200000000, -0.0001135000000000 ] - [ -0.0032707400000000, -0.0000954900000000, 0.0016539400000000 ] - [ -0.0036789100000000, -0.0000861700000000, 0.0018763900000000 ] - [ -0.0032533800000000, -0.0001819400000000, 0.0014049200000000 ] - [ -0.0034683100000000, -0.0001275700000000, 0.0014165100000000 ] - [ -0.0033140200000000, 0.0002875000000000, 0.0006237000000000 ] - [ -0.0038256700000000, -0.0037755600000000, 0.0034657700000000 ] - [ -0.0034576500000000, 0.0001993100000000, 0.0003918700000000 ] - [ -0.0031943700000000, 0.0021085900000000, 0.0020922400000000 ] - [ -0.0030180400000000, 0.0005521600000000, 0.0014088500000000 ] - [ -0.0036824900000000, 0.0004210100000000, 0.0016397500000000 ] - [ -0.0027503400000000, -0.0003024200000000, 0.0016841100000000 ] - [ -0.0037849600000000, -0.0001900300000000, 0.0013453200000000 ] - [ -0.0033533200000000, 0.0035966500000000, -0.0008610100000000 ] - [ 0.0085253000000000, 0.0287787300000000, -0.0456142600000000 ] - [ -0.0020736000000000, 0.0029626900000000, -0.0003988400000000 ] - [ -0.0016157300000000, 0.0041348100000000, 0.0002921400000000 ] - [ -0.0014190800000000, 0.0031278100000000, 0.0011179300000000 ] - [ -0.0020793300000000, 0.0030618700000000, 0.0007192800000000 ] - [ -0.0016011600000000, 0.0027017600000000, 0.0005698300000000 ] - [ -0.0018377600000000, 0.0028576100000000, 0.0004145200000000 ] - [ -0.0013937100000000, -0.0033161300000000, -0.0021531900000000 ] - [ -0.0022187400000000, 0.0002503000000000, 0.0000882400000000 ] - [ -0.0004345000000000, -0.0110683000000000, -0.0013779400000000 ] - [ -0.0031586800000000, -0.0004492900000000, 0.0002337400000000 ] - [ -0.0018333700000000, 0.0003263000000000, 0.0017521000000000 ] - [ -0.0015483200000000, 0.0004477300000000, 0.0019501400000000 ] - [ -0.0018939600000000, 0.0002675400000000, 0.0016533500000000 ] - [ -0.0015941300000000, 0.0004039500000000, 0.0019771100000000 ] - [ -0.0004739300000000, -0.0018104500000000, -0.0003975500000000 ] - [ -0.0024823200000000, 0.0006088000000000, 0.0018835700000000 ] - [ -0.0019994800000000, -0.0030102600000000, -0.0008534700000000 ] - [ -0.0016150100000000, -0.0043844600000000, 0.0002698200000000 ] - [ -0.0014106500000000, -0.0029676100000000, 0.0005509200000000 ] - [ -0.0020732200000000, -0.0031546200000000, 0.0006478200000000 ] - [ -0.0015201000000000, -0.0028509600000000, 0.0004339900000000 ] - [ -0.0020140500000000, -0.0028101900000000, 0.0005768200000000 ] - [ -0.0028494800000000, -0.0006967300000000, 0.0043943300000000 ] - [ -0.0006668600000000, -0.0005729600000000, 0.0016038800000000 ] - [ -0.0017698300000000, 0.0000066200000000, 0.0011747900000000 ] - [ -0.0018575800000000, 0.0001029800000000, 0.0007642100000000 ] - [ -0.0028352900000000, 0.0000465800000000, 0.0027645500000000 ] - [ -0.0006372300000000, 0.0001354200000000, 0.0014765500000000 ] - [ -0.0021487600000000, -0.0004898900000000, 0.0014636300000000 ] - [ -0.0014408900000000, -0.0004096400000000, 0.0014408700000000 ] - [ -0.0549595700000000, -0.0053247700000000, 0.0803247200000000 ] - [ 0.0032228600000000, -0.0004906300000000, -0.0001020800000000 ] - [ 0.0003058000000000, -0.0002817600000000, -0.0000442900000000 ] - [ 0.0014407200000000, -0.0007935700000000, -0.0008465500000000 ] - [ 0.0012871000000000, -0.0006770700000000, -0.0020281100000000 ] - [ 0.0007043100000000, -0.0007642400000000, -0.0025815200000000 ] - [ 0.0011491600000000, -0.0007303700000000, -0.0017759400000000 ] - [ 0.0008561800000000, -0.0007215600000000, -0.0020430700000000 ] - [ 0.0022599300000000, 0.0012235000000000, -0.0019723800000000 ] - [ 0.0004582700000000, 0.0008814800000000, -0.0017785700000000 ] - [ 0.0020679200000000, -0.0001090200000000, -0.0019744200000000 ] - [ 0.0005897000000000, 0.0004828600000000, -0.0010359800000000 ] - [ 0.0013178600000000, -0.0001579100000000, -0.0027077500000000 ] - [ 0.0007793900000000, 0.0003856700000000, -0.0015286300000000 ] - [ 0.0015479100000000, 0.0021853700000000, -0.0023752500000000 ] - [ 0.0004430400000000, 0.0013002000000000, -0.0011548100000000 ] - [ -0.0031029100000000, 0.0032956400000000, 0.0056542400000000 ] - [ 0.0121322700000000, -0.0037217100000000, -0.0093060500000000 ] - [ 0.0011886400000000, 0.0021748300000000, 0.0032344700000000 ] - [ 0.0014285900000000, 0.0035779000000000, 0.0032672600000000 ] - [ 0.0008711900000000, 0.0023990100000000, 0.0011446500000000 ] - [ 0.0017838900000000, 0.0027940400000000, 0.0006953600000000 ] - [ 0.0010802900000000, 0.0023032900000000, 0.0016878900000000 ] - [ 0.0014908700000000, 0.0022379300000000, 0.0016298400000000 ] - [ 0.0027898300000000, -0.0029002500000000, 0.0035182200000000 ] - [ -0.0045240800000000, 0.0138759400000000, 0.0018402700000000 ] - [ 0.0026691900000000, -0.0019588800000000, 0.0037919100000000 ] - [ -0.0017753000000000, -0.0088323100000000, -0.0018277900000000 ] - [ 0.0008534700000000, -0.0028652000000000, 0.0012056300000000 ] - [ 0.0015606300000000, -0.0025508900000000, 0.0014464800000000 ] - [ 0.0011098300000000, -0.0019987900000000, 0.0009932500000000 ] - [ 0.0014446200000000, -0.0022563600000000, 0.0015603400000000 ] - [ 0.0025092800000000, -0.0004452600000000, -0.0038113800000000 ] - [ 0.0017711700000000, -0.0007492600000000, -0.0031117600000000 ] - [ 0.0047843300000000, -0.0009939800000000, -0.0038120400000000 ] - [ 0.0039910100000000, 0.0037733100000000, -0.0026892400000000 ] - [ 0.0019671500000000, -0.0004766900000000, -0.0051665800000000 ] - [ 0.0018791400000000, -0.0003928000000000, -0.0050858300000000 ] - [ 0.0020053700000000, -0.0004820100000000, -0.0050608700000000 ] - [ 0.0018785200000000, -0.0004784600000000, -0.0050157900000000 ] - [ 0.0021857400000000, 0.0011615800000000, -0.0079358700000000 ] - [ 0.0023640200000000, 0.0006725600000000, -0.0054850400000000 ] - [ 0.0016419800000000, 0.0002351200000000, -0.0045682800000000 ] - [ 0.0020796800000000, 0.0002663800000000, -0.0046933300000000 ] - [ 0.0027475500000000, 0.0005557700000000, -0.0044485000000000 ] - [ 0.0001091100000000, -0.0012811300000000, -0.0094269400000000 ] - [ 0.0021888800000000, 0.0005362000000000, -0.0045886500000000 ] - [ 0.0015807700000000, 0.0009207600000000, -0.0051228900000000 ] - [ 0.0027873700000000, -0.0026563800000000, 0.0004028300000000 ] - [ 0.0034734000000000, -0.0008721600000000, 0.0000133800000000 ] - [ 0.0018599000000000, 0.0002108400000000, 0.0009544400000000 ] - [ 0.0036595200000000, -0.0001359100000000, -0.0000693500000000 ] - [ 0.0035520300000000, -0.0001214200000000, -0.0003866900000000 ] - [ 0.0028147200000000, -0.0002646800000000, -0.0010622300000000 ] - [ 0.0035456200000000, -0.0001536500000000, -0.0003109400000000 ] - [ 0.0029300100000000, -0.0005516000000000, -0.0010468400000000 ] - [ 0.0111605700000000, -0.0000348800000000, -0.0007732500000000 ] - [ 0.0052754200000000, -0.0021949900000000, 0.0052021100000000 ] - [ 0.0036627200000000, 0.0000589900000000, 0.0000649800000000 ] - [ 0.0032599400000000, 0.0001774700000000, 0.0002751200000000 ] - [ 0.0036008600000000, -0.0000829400000000, -0.0013222900000000 ] - [ 0.0031299600000000, 0.0002843900000000, -0.0007111900000000 ] - [ 0.0033018300000000, 0.0003482400000000, -0.0005186200000000 ] - [ 0.0031513800000000, 0.0003893200000000, -0.0003394400000000 ]- atom: 81 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ -0.0004768300000000, -0.0023864000000000, 0.0028826100000000 ] - [ -0.0015644900000000, -0.0008730900000000, 0.0013641400000000 ] - [ -0.0012312700000000, 0.0000230700000000, 0.0033175000000000 ] - [ -0.0014025100000000, -0.0013854900000000, 0.0010543500000000 ] - [ -0.0011366200000000, -0.0009337700000000, 0.0023061400000000 ] - [ -0.0008101300000000, -0.0020989100000000, 0.0001989000000000 ] - [ -0.0009741500000000, -0.0013701700000000, 0.0020897400000000 ] - [ -0.0009164800000000, -0.0002713700000000, 0.0009943000000000 ] - [ 0.1615310300000000, 0.0158189100000000, 0.0295967100000000 ] - [ -0.0056087400000000, 0.0005750900000000, 0.0017682600000000 ] - [ 0.0010463200000000, 0.0011582400000000, 0.0017757400000000 ] - [ -0.0017397700000000, 0.0010709800000000, 0.0016209000000000 ] - [ -0.0010552900000000, 0.0011971200000000, 0.0016151200000000 ] - [ 0.0001376100000000, 0.0010798600000000, 0.0019237900000000 ] - [ -0.0009926500000000, 0.0011420700000000, 0.0017102100000000 ] - [ -0.0002475800000000, 0.0012330200000000, 0.0018323800000000 ] - [ 0.0569734600000000, -0.0301250000000000, -0.0586308100000000 ] - [ -0.0092613600000000, -0.0003428500000000, -0.0000073300000000 ] - [ -0.0029560900000000, -0.0007668500000000, 0.0010855600000000 ] - [ -0.0040068100000000, -0.0000685200000000, 0.0007148000000000 ] - [ -0.0037204700000000, -0.0001915300000000, 0.0009686300000000 ] - [ -0.0028364000000000, -0.0004463300000000, 0.0006447000000000 ] - [ -0.0035308300000000, -0.0001638800000000, 0.0009699900000000 ] - [ -0.0030621500000000, -0.0002894600000000, 0.0007322900000000 ] - [ -0.0039211400000000, -0.0001172800000000, 0.0014751400000000 ] - [ -0.0026301700000000, 0.0008521200000000, -0.0001427300000000 ] - [ -0.0038560300000000, 0.0002036700000000, 0.0012510800000000 ] - [ -0.0026325200000000, 0.0001754200000000, -0.0000536300000000 ] - [ -0.0011016500000000, 0.0020639300000000, 0.0026898200000000 ] - [ -0.0039873800000000, -0.0000609200000000, 0.0007104700000000 ] - [ -0.0004424700000000, -0.0011845600000000, 0.0029359600000000 ] - [ -0.0042796600000000, 0.0010328500000000, 0.0005207100000000 ] - [ -0.0034240400000000, 0.0025188100000000, 0.0014436300000000 ] - [ -0.0009058400000000, 0.0041896400000000, -0.0048405100000000 ] - [ -0.0021771500000000, 0.0033279200000000, 0.0001846700000000 ] - [ -0.0013998200000000, 0.0021692100000000, -0.0006028100000000 ] - [ -0.0004846700000000, 0.0031561500000000, 0.0026136500000000 ] - [ -0.0025094000000000, 0.0028464900000000, -0.0008409100000000 ] - [ -0.0016698700000000, 0.0024540300000000, 0.0005352500000000 ] - [ -0.0020279500000000, 0.0032672200000000, -0.0002137000000000 ] - [ -0.0007572400000000, 0.0021026500000000, -0.0007445700000000 ] - [ -0.0025749400000000, -0.0003397700000000, 0.0013619700000000 ] - [ -0.0008630000000000, -0.0039471400000000, -0.0025063800000000 ] - [ -0.0032166300000000, 0.0012780000000000, 0.0016500600000000 ] - [ -0.0022188000000000, -0.0001540000000000, 0.0006045900000000 ] - [ -0.0015532900000000, 0.0005955200000000, 0.0017992700000000 ] - [ -0.0020455800000000, 0.0001876300000000, 0.0008057000000000 ] - [ -0.0015689800000000, 0.0001849500000000, 0.0017411300000000 ] - [ 0.0235400800000000, 0.0347552100000000, 0.0025418200000000 ] - [ -0.0052436000000000, -0.0027786100000000, -0.0000123000000000 ] - [ -0.0006071200000000, -0.0013964700000000, -0.0001908900000000 ] - [ -0.0028548000000000, -0.0034516300000000, 0.0001015500000000 ] - [ -0.0021205500000000, -0.0029912900000000, 0.0000427000000000 ] - [ -0.0013406600000000, -0.0030651400000000, 0.0001132300000000 ] - [ -0.0020193400000000, -0.0030074000000000, 0.0000027100000000 ] - [ -0.0014536700000000, -0.0029809300000000, 0.0001368600000000 ] - [ -0.0058473200000000, -0.0004526800000000, 0.0017740500000000 ] - [ 0.0209873200000000, -0.0171906100000000, 0.0321766900000000 ] - [ -0.0025253400000000, -0.0000276300000000, 0.0011697500000000 ] - [ -0.0013491700000000, -0.0014913000000000, 0.0004473400000000 ] - [ -0.0009870700000000, -0.0005452000000000, 0.0017992100000000 ] - [ -0.0023462200000000, -0.0000978000000000, 0.0010420500000000 ] - [ -0.0013992100000000, -0.0002872400000000, 0.0012241500000000 ] - [ -0.0021442200000000, -0.0001439200000000, 0.0010435800000000 ] - [ 0.0140067000000000, 0.0059971600000000, 0.0143135400000000 ] - [ 0.0114860100000000, -0.0035983800000000, -0.0071324600000000 ] - [ 0.0010055500000000, -0.0015286000000000, -0.0012953600000000 ] - [ 0.0012924300000000, -0.0002221200000000, -0.0013738500000000 ] - [ 0.0011689300000000, -0.0009078300000000, -0.0007486200000000 ] - [ 0.0010682900000000, -0.0002908300000000, -0.0019861800000000 ] - [ 0.0010275700000000, -0.0005952300000000, -0.0011297300000000 ] - [ 0.0010594300000000, -0.0008635300000000, -0.0016268200000000 ] - [ -0.0001199900000000, 0.0009327900000000, -0.0017438000000000 ] - [ 0.0017660300000000, 0.0006282000000000, -0.0011643100000000 ] - [ 0.0000068600000000, 0.0005786700000000, -0.0019641800000000 ] - [ 0.0016785600000000, 0.0006547500000000, -0.0010849000000000 ] - [ 0.0026342800000000, 0.0002904200000000, -0.0020391600000000 ] - [ -0.0030521100000000, 0.0025318800000000, 0.0027644900000000 ] - [ 0.0026614400000000, 0.0014272100000000, -0.0018775600000000 ] - [ -0.0032208400000000, -0.0032322300000000, -0.0008447400000000 ] - [ -0.2990650500000000, -0.0013974000000000, 0.0089714300000000 ] - [ 0.0089780300000000, 0.0022617800000000, 0.0025595500000000 ] - [ -0.0009957900000000, 0.0022512100000000, 0.0020180400000000 ] - [ 0.0027613800000000, 0.0027671800000000, 0.0025671900000000 ] - [ 0.0018248300000000, 0.0023395600000000, 0.0023757200000000 ] - [ 0.0001489600000000, 0.0026144200000000, 0.0023183700000000 ] - [ 0.0016902700000000, 0.0023589100000000, 0.0023697800000000 ] - [ 0.0006137200000000, 0.0022658700000000, 0.0023196700000000 ] - [ 0.0023026200000000, -0.0011646600000000, 0.0010687600000000 ] - [ 0.0022194600000000, -0.0043009300000000, 0.0045759200000000 ] - [ 0.0023267300000000, -0.0030292400000000, 0.0015393200000000 ] - [ 0.0016737000000000, -0.0014354400000000, 0.0049465700000000 ] - [ 0.0023008700000000, -0.0034276800000000, 0.0000897600000000 ] - [ 0.0022195600000000, -0.0015411200000000, 0.0033486000000000 ] - [ 0.0023309600000000, -0.0016525700000000, 0.0007647500000000 ] - [ 0.0016706600000000, -0.0029040500000000, 0.0031924000000000 ] - [ -0.0013296500000000, 0.0008346500000000, -0.0065557600000000 ] - [ 0.0030970600000000, -0.0006228200000000, -0.0042991700000000 ] - [ -0.0021496400000000, -0.0039883000000000, -0.0060378300000000 ] - [ 0.0031016900000000, 0.0000189000000000, -0.0043264400000000 ] - [ 0.0023979500000000, -0.0004945900000000, -0.0047826200000000 ] - [ 0.0012496600000000, -0.0001800100000000, -0.0043295900000000 ] - [ 0.0022913000000000, -0.0004490600000000, -0.0047119100000000 ] - [ 0.0014002400000000, -0.0003529300000000, -0.0045661500000000 ] - [ 0.0108777200000000, 0.0051973500000000, -0.0180046800000000 ] - [ 0.0080674300000000, -0.0005042000000000, -0.0028827500000000 ] - [ 0.0021240700000000, -0.0000061000000000, -0.0046633400000000 ] - [ 0.0021289600000000, 0.0006022400000000, -0.0044659200000000 ] - [ 0.0019588200000000, 0.0002012600000000, -0.0050617900000000 ] - [ 0.0020968400000000, 0.0008443400000000, -0.0040164000000000 ] - [ 0.0019070900000000, 0.0005072600000000, -0.0047895000000000 ] - [ 0.0021259600000000, 0.0004184300000000, -0.0044132100000000 ] - [ 0.0098251200000000, -0.0100101000000000, -0.0020326600000000 ] - [ 0.0076896800000000, 0.0023866200000000, 0.0003244300000000 ] - [ 0.0034256400000000, 0.0011211800000000, -0.0006331900000000 ] - [ 0.0037991700000000, -0.0009691900000000, 0.0000450300000000 ] - [ 0.0032639700000000, -0.0003399300000000, -0.0001948500000000 ] - [ 0.0034014700000000, -0.0001691200000000, -0.0001028400000000 ] - [ 0.0033131000000000, -0.0003261200000000, -0.0002133100000000 ] - [ 0.0034223000000000, -0.0000797100000000, -0.0001034400000000 ] - [ -0.0019660900000000, 0.0027852000000000, -0.0052147200000000 ] - [ 0.0047015700000000, -0.0001502200000000, 0.0005125600000000 ] - [ 0.0026036300000000, 0.0001406400000000, -0.0003627500000000 ] - [ 0.0038089900000000, 0.0002453900000000, 0.0000001000000000 ] - [ 0.0043670300000000, 0.0000304000000000, -0.0006348100000000 ] - [ 0.0009883800000000, 0.0016931600000000, 0.0022044300000000 ] - [ 0.0036137300000000, 0.0002386200000000, -0.0002626000000000 ] - [ 0.0027280700000000, 0.0003340300000000, 0.0001645200000000 ]- atom: 81 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ -0.0008117000000000, 0.0000362700000000, 0.0006012300000000 ] - [ 0.0002818800000000, -0.0014780400000000, 0.0021277000000000 ] - [ -0.0000548000000000, -0.0023812400000000, 0.0001650100000000 ] - [ 0.0001175000000000, -0.0009657600000000, 0.0024308900000000 ] - [ -0.0001519000000000, -0.0014205300000000, 0.0011718200000000 ] - [ -0.0004666700000000, -0.0002504000000000, 0.0032959500000000 ] - [ -0.0003136200000000, -0.0009727000000000, 0.0013898700000000 ] - [ -0.0003544300000000, -0.0020896900000000, 0.0024979300000000 ] - [ -0.1740093300000000, -0.0145951000000000, -0.0282643200000000 ] - [ 0.0042960000000000, 0.0017708100000000, 0.0017347300000000 ] - [ -0.0023443000000000, 0.0011890600000000, 0.0017069200000000 ] - [ 0.0004541500000000, 0.0012789400000000, 0.0018655600000000 ] - [ -0.0002320000000000, 0.0011527300000000, 0.0018665100000000 ] - [ -0.0014272300000000, 0.0012696800000000, 0.0015569700000000 ] - [ -0.0002935600000000, 0.0012082400000000, 0.0017744100000000 ] - [ -0.0010420700000000, 0.0011170800000000, 0.0016526600000000 ] - [ -0.0631963700000000, 0.0286933400000000, 0.0582513500000000 ] - [ 0.0026620900000000, -0.0001040000000000, 0.0016644200000000 ] - [ -0.0035942400000000, 0.0003157600000000, 0.0005619200000000 ] - [ -0.0025441600000000, -0.0003900500000000, 0.0009428000000000 ] - [ -0.0028340500000000, -0.0002594400000000, 0.0006762800000000 ] - [ -0.0037184100000000, -0.0000012000000000, 0.0010093200000000 ] - [ -0.0030217700000000, -0.0002913000000000, 0.0006820900000000 ] - [ -0.0034917500000000, -0.0001653100000000, 0.0009209800000000 ] - [ -0.0026313300000000, 0.0005704200000000, 0.0001836700000000 ] - [ -0.0039252300000000, -0.0004014800000000, 0.0018139300000000 ] - [ -0.0026995300000000, 0.0002511000000000, 0.0004010500000000 ] - [ -0.0039252000000000, 0.0002776000000000, 0.0017045100000000 ] - [ -0.0054809900000000, -0.0016191200000000, -0.0010760400000000 ] - [ -0.0025660600000000, 0.0005069800000000, 0.0009249300000000 ] - [ -0.0061278800000000, 0.0016688700000000, -0.0012977700000000 ] - [ -0.0022780900000000, -0.0005512000000000, 0.0011195400000000 ] - [ -0.0000474100000000, 0.0034774900000000, -0.0013459800000000 ] - [ -0.0025795900000000, 0.0017888800000000, 0.0049636200000000 ] - [ -0.0013022200000000, 0.0026617400000000, -0.0000879800000000 ] - [ -0.0020814900000000, 0.0038169700000000, 0.0007011300000000 ] - [ -0.0030160800000000, 0.0028206700000000, -0.0025541000000000 ] - [ -0.0009700900000000, 0.0031331900000000, 0.0009136700000000 ] - [ -0.0018157300000000, 0.0035364600000000, -0.0004496100000000 ] - [ -0.0014483400000000, 0.0027283900000000, 0.0003038900000000 ] - [ -0.0028154200000000, -0.0017767900000000, 0.0029640300000000 ] - [ -0.0009768500000000, 0.0006771400000000, 0.0008342000000000 ] - [ -0.0026973600000000, 0.0043141200000000, 0.0046955100000000 ] - [ -0.0003268200000000, -0.0009353900000000, 0.0005340400000000 ] - [ -0.0013332800000000, 0.0004887000000000, 0.0015631400000000 ] - [ -0.0019998200000000, -0.0002628100000000, 0.0003598600000000 ] - [ -0.0015067900000000, 0.0001572900000000, 0.0013640900000000 ] - [ -0.0019924000000000, 0.0001569000000000, 0.0004308600000000 ] - [ -0.0275771200000000, -0.0407946800000000, -0.0025089800000000 ] - [ 0.0017707700000000, -0.0032112900000000, 0.0001090900000000 ] - [ -0.0028709000000000, -0.0046068600000000, 0.0002793700000000 ] - [ -0.0006259200000000, -0.0025390500000000, -0.0000027500000000 ] - [ -0.0013605800000000, -0.0030002200000000, 0.0000505900000000 ] - [ -0.0021421600000000, -0.0029242300000000, -0.0000187800000000 ] - [ -0.0014610900000000, -0.0029830500000000, 0.0000879800000000 ] - [ -0.0020277400000000, -0.0030094700000000, -0.0000440500000000 ] - [ 0.0022860800000000, 0.0001212700000000, 0.0004016000000000 ] - [ -0.0250878800000000, 0.0168800300000000, -0.0300442200000000 ] - [ -0.0010264100000000, -0.0003198500000000, 0.0010032100000000 ] - [ -0.0022027500000000, 0.0011622600000000, 0.0017332400000000 ] - [ -0.0025703600000000, 0.0002076100000000, 0.0003719200000000 ] - [ -0.0012071000000000, -0.0002387500000000, 0.0011327300000000 ] - [ -0.0021566100000000, -0.0000535100000000, 0.0009511700000000 ] - [ -0.0014091200000000, -0.0001983600000000, 0.0011300300000000 ] - [ -0.0121418200000000, -0.0074440800000000, -0.0169794600000000 ] - [ -0.0094268100000000, 0.0021234800000000, 0.0043936400000000 ] - [ 0.0009969800000000, 0.0001299100000000, -0.0013247900000000 ] - [ 0.0007012700000000, -0.0011870800000000, -0.0012456100000000 ] - [ 0.0008266000000000, -0.0005170800000000, -0.0018586100000000 ] - [ 0.0009349200000000, -0.0011354800000000, -0.0006174300000000 ] - [ 0.0009700400000000, -0.0008213100000000, -0.0014835800000000 ] - [ 0.0009398900000000, -0.0005512700000000, -0.0009859200000000 ] - [ 0.0021246900000000, 0.0004842300000000, -0.0008742200000000 ] - [ 0.0002323900000000, 0.0007899400000000, -0.0014551700000000 ] - [ 0.0019957100000000, 0.0008360100000000, -0.0006486500000000 ] - [ 0.0003216200000000, 0.0007579200000000, -0.0015295700000000 ] - [ -0.0006373900000000, 0.0011366500000000, -0.0005642000000000 ] - [ 0.0050779800000000, -0.0011546000000000, -0.0054184800000000 ] - [ -0.0006588800000000, -0.0000299600000000, -0.0007380800000000 ] - [ 0.0052375000000000, 0.0046881700000000, -0.0017900200000000 ] - [ 0.3136023500000000, 0.0083004100000000, 0.0002041700000000 ] - [ -0.0065365200000000, 0.0024533200000000, 0.0021827400000000 ] - [ 0.0034067400000000, 0.0024694700000000, 0.0027472500000000 ] - [ -0.0003648900000000, 0.0019617700000000, 0.0021907000000000 ] - [ 0.0005723200000000, 0.0023897000000000, 0.0023923100000000 ] - [ 0.0022540600000000, 0.0021107400000000, 0.0024445900000000 ] - [ 0.0007095200000000, 0.0023669900000000, 0.0023938500000000 ] - [ 0.0017906700000000, 0.0024612200000000, 0.0024425600000000 ] - [ 0.0000915800000000, -0.0035659800000000, 0.0036787000000000 ] - [ 0.0001694700000000, -0.0004219300000000, 0.0001577300000000 ] - [ 0.0000671500000000, -0.0016980600000000, 0.0032182700000000 ] - [ 0.0007225900000000, -0.0032960100000000, -0.0002006900000000 ] - [ 0.0000845300000000, -0.0012871200000000, 0.0047082000000000 ] - [ 0.0001614800000000, -0.0031677400000000, 0.0014360200000000 ] - [ 0.0000664600000000, -0.0030874700000000, 0.0040216000000000 ] - [ 0.0007092400000000, -0.0018381400000000, 0.0015906100000000 ] - [ 0.0052289700000000, -0.0017001000000000, -0.0026822900000000 ] - [ 0.0007744200000000, -0.0002051900000000, -0.0049860600000000 ] - [ 0.0060397800000000, 0.0031989500000000, -0.0032186200000000 ] - [ 0.0007693500000000, -0.0008503600000000, -0.0049530500000000 ] - [ 0.0014752200000000, -0.0003360900000000, -0.0044925500000000 ] - [ 0.0026262400000000, -0.0006515900000000, -0.0049507900000000 ] - [ 0.0015820900000000, -0.0003847200000000, -0.0045636700000000 ] - [ 0.0024777900000000, -0.0004802500000000, -0.0047105200000000 ] - [ -0.0070364100000000, -0.0043927300000000, 0.0088061200000000 ] - [ -0.0042143100000000, 0.0013551600000000, -0.0064307100000000 ] - [ 0.0017569700000000, 0.0008471200000000, -0.0046036800000000 ] - [ 0.0017359200000000, 0.0002334500000000, -0.0048082300000000 ] - [ 0.0019158800000000, 0.0006315300000000, -0.0042142000000000 ] - [ 0.0017751000000000, -0.0000133000000000, -0.0052680300000000 ] - [ 0.0019665300000000, 0.0003255400000000, -0.0044879800000000 ] - [ 0.0017450600000000, 0.0004161600000000, -0.0048671400000000 ] - [ -0.0032434400000000, 0.0095897700000000, 0.0017454000000000 ] - [ -0.0010774600000000, -0.0028713600000000, -0.0006105600000000 ] - [ 0.0031761300000000, -0.0016187900000000, 0.0003508600000000 ] - [ 0.0027956200000000, 0.0004748700000000, -0.0003268700000000 ] - [ 0.0033369200000000, -0.0001512500000000, -0.0000812500000000 ] - [ 0.0031957800000000, -0.0003276500000000, -0.0001731400000000 ] - [ 0.0032887900000000, -0.0001658400000000, -0.0000609000000000 ] - [ 0.0031825100000000, -0.0004109600000000, -0.0001733300000000 ] - [ 0.0085985600000000, -0.0023104800000000, 0.0049841000000000 ] - [ 0.0019012100000000, 0.0006398600000000, -0.0007906000000000 ] - [ 0.0040021600000000, 0.0003525800000000, 0.0000863000000000 ] - [ 0.0027908300000000, 0.0002496000000000, -0.0002794800000000 ] - [ 0.0022379300000000, 0.0004607200000000, 0.0003660100000000 ] - [ 0.0056338000000000, -0.0012227800000000, -0.0025188700000000 ] - [ 0.0029848200000000, 0.0002553700000000, -0.0000128200000000 ] - [ 0.0038794000000000, 0.0001610800000000, -0.0004412400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011369100000000, 0.0006238800000000, 0.0035156500000000 ] - [ -0.0002310300000000, -0.0006550600000000, 0.0023224400000000 ] - [ -0.0002624100000000, -0.0020476300000000, 0.0011324200000000 ] - [ -0.0008926800000000, -0.0014564600000000, 0.0015139300000000 ] - [ 0.0000212800000000, -0.0004114000000000, 0.0009469800000000 ] - [ -0.0021926300000000, 0.0010423600000000, -0.0037016100000000 ] - [ -0.0010967900000000, -0.0015331500000000, 0.0019895600000000 ] - [ -0.0000323500000000, -0.0028192400000000, 0.0026562000000000 ] - [ 0.0120591900000000, 0.0186508700000000, 0.0051897300000000 ] - [ 0.0007011200000000, 0.0034361500000000, 0.0024624500000000 ] - [ -0.0005393500000000, -0.0007806000000000, 0.0018425200000000 ] - [ -0.0010382700000000, 0.0000827200000000, 0.0017902200000000 ] - [ -0.0006097400000000, 0.0014205300000000, 0.0018397500000000 ] - [ -0.0008056200000000, 0.0014944300000000, 0.0018182800000000 ] - [ -0.0006416800000000, 0.0009661700000000, 0.0017170100000000 ] - [ -0.0006209200000000, 0.0009291000000000, 0.0017738900000000 ] - [ -0.0350879000000000, 0.0378150000000000, 0.0471376200000000 ] - [ -0.0034147700000000, -0.0000962600000000, 0.0010060400000000 ] - [ -0.0036392900000000, -0.0046600000000000, 0.0008496600000000 ] - [ -0.0030585700000000, -0.0006886200000000, 0.0008308200000000 ] - [ -0.0034078100000000, -0.0000706300000000, 0.0008995400000000 ] - [ -0.0036708800000000, 0.0004523000000000, 0.0013868900000000 ] - [ -0.0032279600000000, -0.0004463800000000, 0.0008133700000000 ] - [ -0.0031803500000000, -0.0006534200000000, 0.0007328300000000 ] - [ -0.0034684900000000, 0.0006245000000000, 0.0014800800000000 ] - [ -0.0030518300000000, 0.0004715000000000, 0.0015177100000000 ] - [ -0.0031284300000000, 0.0000309300000000, 0.0004938000000000 ] - [ -0.0035266500000000, 0.0000015500000000, 0.0005512400000000 ] - [ 0.0018114900000000, -0.0000888900000000, -0.0028607700000000 ] - [ -0.0050355900000000, 0.0000658600000000, -0.0011336200000000 ] - [ -0.0054179000000000, -0.0011597100000000, 0.0014647800000000 ] - [ -0.0025043800000000, -0.0004673000000000, 0.0013293600000000 ] - [ 0.0000676300000000, 0.0052258100000000, -0.0019253000000000 ] - [ -0.0022834900000000, 0.0044103800000000, -0.0005019400000000 ] - [ -0.0017622500000000, 0.0019839300000000, 0.0004289500000000 ] - [ -0.0016769700000000, 0.0020970000000000, 0.0002607700000000 ] - [ -0.0030510900000000, 0.0050426000000000, 0.0003199900000000 ] - [ -0.0011096000000000, 0.0049121500000000, 0.0007949800000000 ] - [ -0.0016075300000000, 0.0019037400000000, 0.0000365800000000 ] - [ -0.0016349500000000, 0.0020627000000000, -0.0000985600000000 ] - [ 0.0011176300000000, 0.0004623300000000, 0.0023965100000000 ] - [ -0.0036692500000000, -0.0001367400000000, 0.0043086300000000 ] - [ -0.0033957100000000, 0.0000165400000000, 0.0010142900000000 ] - [ -0.0006331600000000, -0.0008831900000000, 0.0002496100000000 ] - [ -0.0023442800000000, 0.0000591700000000, 0.0002451800000000 ] - [ -0.0015761800000000, 0.0003642800000000, -0.0000162800000000 ] - [ -0.0015420200000000, 0.0001516900000000, 0.0014516000000000 ] - [ -0.0021113900000000, 0.0000046500000000, 0.0014436200000000 ] - [ 0.0353403200000000, 0.1662688000000000, 0.0178656400000000 ] - [ -0.0019860500000000, -0.0019678800000000, 0.0002528000000000 ] - [ -0.0018755100000000, -0.0088127100000000, -0.0003290000000000 ] - [ -0.0019200900000000, -0.0036971400000000, -0.0001131700000000 ] - [ -0.0017059900000000, -0.0026943200000000, 0.0000982300000000 ] - [ -0.0017028900000000, -0.0023388700000000, 0.0001266000000000 ] - [ -0.0017866000000000, -0.0032406400000000, 0.0000280000000000 ] - [ -0.0017469100000000, -0.0033580900000000, 0.0000508500000000 ] - [ -0.0016367400000000, 0.0000789700000000, 0.0009631400000000 ] - [ -0.0157684200000000, 0.0540298800000000, -0.0561866200000000 ] - [ -0.0016806800000000, -0.0006471600000000, 0.0011150800000000 ] - [ -0.0018091300000000, -0.0060682200000000, 0.0004702300000000 ] - [ -0.0020720400000000, 0.0001992000000000, 0.0006169800000000 ] - [ -0.0017458900000000, -0.0000657000000000, 0.0009854400000000 ] - [ -0.0017452200000000, -0.0004496300000000, 0.0013801100000000 ] - [ -0.0017478100000000, -0.0003451100000000, 0.0012296100000000 ] - [ 0.0036836500000000, -0.0007758400000000, -0.0003963500000000 ] - [ -0.0068180900000000, -0.0008715000000000, 0.0003222000000000 ] - [ 0.0003757300000000, 0.0008338600000000, -0.0015520200000000 ] - [ 0.0020538800000000, 0.0010353900000000, -0.0020331700000000 ] - [ 0.0006084700000000, -0.0008958600000000, -0.0016607300000000 ] - [ 0.0012708600000000, -0.0008750100000000, -0.0016395200000000 ] - [ 0.0010471500000000, -0.0002856300000000, -0.0011961700000000 ] - [ 0.0009558900000000, -0.0003336100000000, -0.0011842100000000 ] - [ 0.0008318200000000, 0.0007802600000000, -0.0020858200000000 ] - [ 0.0010010500000000, 0.0007650400000000, -0.0015460000000000 ] - [ 0.0011495900000000, 0.0009121400000000, -0.0007286600000000 ] - [ 0.0009417700000000, 0.0007096500000000, -0.0012179800000000 ] - [ 0.0017022500000000, 0.0006781900000000, -0.0014417000000000 ] - [ -0.0014276800000000, 0.0156382300000000, 0.0174458400000000 ] - [ 0.0006304900000000, 0.0006945500000000, -0.0010823300000000 ] - [ 0.0014488900000000, 0.0134337000000000, -0.0090925000000000 ] - [ -0.0062164900000000, -0.3075334000000000, -0.0028840100000000 ] - [ 0.0011110600000000, 0.0014864300000000, 0.0024558800000000 ] - [ 0.0010845700000000, 0.0104207100000000, 0.0018205000000000 ] - [ 0.0016028600000000, 0.0034608000000000, 0.0023594300000000 ] - [ 0.0011745500000000, 0.0018827300000000, 0.0024070600000000 ] - [ 0.0014516100000000, 0.0012230500000000, 0.0022981900000000 ] - [ 0.0011966000000000, 0.0027684700000000, 0.0023305100000000 ] - [ 0.0011009100000000, 0.0030059400000000, 0.0023233300000000 ] - [ 0.0022858500000000, -0.0058207600000000, 0.0004302700000000 ] - [ 0.0003878100000000, -0.0047080700000000, 0.0000921700000000 ] - [ 0.0004880200000000, -0.0007822200000000, 0.0033798900000000 ] - [ 0.0017231200000000, -0.0009163800000000, 0.0035835500000000 ] - [ -0.0000191000000000, -0.0058264200000000, 0.0056525800000000 ] - [ 0.0031442900000000, -0.0046991700000000, 0.0043871700000000 ] - [ 0.0018679400000000, -0.0007830200000000, 0.0010924200000000 ] - [ 0.0002728900000000, -0.0009146500000000, 0.0015245100000000 ] - [ -0.0010312400000000, 0.0071401300000000, -0.0165065800000000 ] - [ 0.0025949300000000, -0.0004917500000000, -0.0046333000000000 ] - [ 0.0045178500000000, 0.0047153200000000, -0.0016393900000000 ] - [ 0.0016033000000000, -0.0004315500000000, -0.0046975900000000 ] - [ 0.0019881200000000, -0.0003176900000000, -0.0043527300000000 ] - [ 0.0016023900000000, -0.0002500300000000, -0.0038460200000000 ] - [ 0.0019377500000000, -0.0004286300000000, -0.0047437500000000 ] - [ 0.0022075100000000, -0.0004000500000000, -0.0048145400000000 ] - [ 0.0042532600000000, -0.0001172600000000, -0.0056832800000000 ] - [ -0.0056503800000000, -0.0004695500000000, -0.0064461400000000 ] - [ 0.0013444200000000, 0.0013609200000000, -0.0046984500000000 ] - [ 0.0025171400000000, 0.0010063600000000, -0.0045298700000000 ] - [ 0.0018610800000000, 0.0005125900000000, -0.0043446500000000 ] - [ 0.0020781000000000, 0.0003582200000000, -0.0046133400000000 ] - [ 0.0018951300000000, 0.0004659100000000, -0.0047400300000000 ] - [ 0.0018335300000000, 0.0005130500000000, -0.0047663900000000 ] - [ -0.0004931200000000, -0.0006955200000000, -0.0005986900000000 ] - [ 0.0172551100000000, 0.0016216400000000, -0.0009361800000000 ] - [ 0.0038535000000000, 0.0005666200000000, 0.0001296500000000 ] - [ 0.0021171300000000, 0.0006067700000000, -0.0001817400000000 ] - [ 0.0032798600000000, -0.0004578300000000, -0.0001294700000000 ] - [ 0.0031435800000000, -0.0005275100000000, -0.0001250800000000 ] - [ 0.0033226500000000, -0.0000826600000000, -0.0001318900000000 ] - [ 0.0033857600000000, -0.0000713800000000, -0.0001841900000000 ] - [ 0.0055214600000000, -0.0024205400000000, 0.0045132700000000 ] - [ 0.0028955200000000, 0.0001314100000000, -0.0000483900000000 ] - [ 0.0031392600000000, 0.0015296000000000, -0.0009697700000000 ] - [ 0.0033285000000000, 0.0004554600000000, -0.0003380400000000 ] - [ 0.0031532700000000, 0.0000110400000000, -0.0001323700000000 ] - [ 0.0051239400000000, -0.0039177100000000, -0.0048304600000000 ] - [ 0.0032845900000000, 0.0005479000000000, 0.0000075100000000 ] - [ 0.0031542300000000, 0.0011876200000000, 0.0005761800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001638000000000, -0.0029557600000000, -0.0000173100000000 ] - [ -0.0010486500000000, -0.0016884700000000, 0.0011682800000000 ] - [ -0.0010352100000000, -0.0003029300000000, 0.0023664900000000 ] - [ -0.0003842500000000, -0.0008932500000000, 0.0019715700000000 ] - [ -0.0012989500000000, -0.0019321200000000, 0.0025354100000000 ] - [ 0.0008819200000000, -0.0033866100000000, 0.0071641300000000 ] - [ -0.0001848900000000, -0.0008165300000000, 0.0014941400000000 ] - [ -0.0012491000000000, 0.0004598100000000, 0.0008259400000000 ] - [ -0.0124913400000000, -0.0160670000000000, -0.0015262500000000 ] - [ -0.0019824600000000, -0.0010785300000000, 0.0010291000000000 ] - [ -0.0007322800000000, 0.0031321300000000, 0.0016400300000000 ] - [ -0.0002467700000000, 0.0022674400000000, 0.0016917700000000 ] - [ -0.0006733700000000, 0.0009275300000000, 0.0016466000000000 ] - [ -0.0004747400000000, 0.0008567500000000, 0.0016685900000000 ] - [ -0.0006415200000000, 0.0013838700000000, 0.0017702000000000 ] - [ -0.0006564200000000, 0.0014195700000000, 0.0017118700000000 ] - [ 0.0291350800000000, -0.0379682600000000, -0.0463771400000000 ] - [ -0.0031589900000000, -0.0003579900000000, 0.0006432900000000 ] - [ -0.0029277700000000, 0.0042047100000000, 0.0007942600000000 ] - [ -0.0034937100000000, 0.0002357000000000, 0.0008258700000000 ] - [ -0.0031501000000000, -0.0003800000000000, 0.0007581900000000 ] - [ -0.0028882600000000, -0.0009002000000000, 0.0002758600000000 ] - [ -0.0033259100000000, -0.0000059300000000, 0.0008425800000000 ] - [ -0.0033778700000000, 0.0002023200000000, 0.0009265800000000 ] - [ -0.0030917400000000, -0.0001691200000000, 0.0001795400000000 ] - [ -0.0034996100000000, -0.0000152300000000, 0.0001477200000000 ] - [ -0.0034311800000000, 0.0004190700000000, 0.0011660000000000 ] - [ -0.0030262300000000, 0.0004473800000000, 0.0011110000000000 ] - [ -0.0083274900000000, 0.0005460500000000, 0.0044782100000000 ] - [ -0.0015233100000000, 0.0003884100000000, 0.0027858700000000 ] - [ -0.0011303900000000, 0.0016083800000000, 0.0001828400000000 ] - [ -0.0040551700000000, 0.0009182400000000, 0.0003214800000000 ] - [ -0.0035416800000000, 0.0007831500000000, 0.0020079700000000 ] - [ -0.0012051900000000, 0.0015984400000000, 0.0005796800000000 ] - [ -0.0017287200000000, 0.0040137600000000, -0.0003289100000000 ] - [ -0.0017983400000000, 0.0038965500000000, -0.0001609900000000 ] - [ -0.0004349400000000, 0.0009622900000000, -0.0002208500000000 ] - [ -0.0023721700000000, 0.0010918400000000, -0.0006976800000000 ] - [ -0.0018753800000000, 0.0040887400000000, 0.0000549300000000 ] - [ -0.0018490400000000, 0.0039338400000000, 0.0001894900000000 ] - [ -0.0046504700000000, -0.0001141000000000, -0.0002100300000000 ] - [ 0.0001078600000000, 0.0004827900000000, -0.0021242000000000 ] - [ -0.0001421500000000, 0.0003133200000000, 0.0011498400000000 ] - [ -0.0029226400000000, 0.0012094800000000, 0.0019212300000000 ] - [ -0.0012155900000000, 0.0002817900000000, 0.0019222600000000 ] - [ -0.0019768600000000, -0.0000203200000000, 0.0021806100000000 ] - [ -0.0020160600000000, 0.0001877600000000, 0.0007144900000000 ] - [ -0.0014450500000000, 0.0003344500000000, 0.0007274600000000 ] - [ -0.0357836800000000, -0.1620130800000000, -0.0165770100000000 ] - [ -0.0014959100000000, -0.0040171500000000, -0.0001573600000000 ] - [ -0.0016043500000000, 0.0028598800000000, 0.0004118100000000 ] - [ -0.0015605900000000, -0.0023009300000000, 0.0002068800000000 ] - [ -0.0017763200000000, -0.0032991900000000, -0.0000028000000000 ] - [ -0.0017823700000000, -0.0036536500000000, -0.0000284500000000 ] - [ -0.0016963800000000, -0.0027523200000000, 0.0000698900000000 ] - [ -0.0017377500000000, -0.0026403800000000, 0.0000480300000000 ] - [ -0.0019244500000000, -0.0004191400000000, 0.0012118700000000 ] - [ 0.0127653200000000, -0.0546098100000000, 0.0602947500000000 ] - [ -0.0018716400000000, 0.0003071500000000, 0.0010537000000000 ] - [ -0.0017509600000000, 0.0057645500000000, 0.0016969300000000 ] - [ -0.0014873600000000, -0.0005411300000000, 0.0015557800000000 ] - [ -0.0018103800000000, -0.0002778800000000, 0.0011856200000000 ] - [ -0.0018121800000000, 0.0001098100000000, 0.0007984100000000 ] - [ -0.0018059900000000, 0.0000067000000000, 0.0009423300000000 ] - [ -0.0016746300000000, -0.0006083700000000, -0.0022043000000000 ] - [ 0.0087955700000000, -0.0005348400000000, -0.0029454400000000 ] - [ 0.0016138900000000, -0.0022439500000000, -0.0010665500000000 ] - [ -0.0000401500000000, -0.0024516800000000, -0.0005847900000000 ] - [ 0.0013917300000000, -0.0005219400000000, -0.0009586200000000 ] - [ 0.0007282700000000, -0.0005432600000000, -0.0009787300000000 ] - [ 0.0009534300000000, -0.0011335500000000, -0.0014189800000000 ] - [ 0.0010422000000000, -0.0010844100000000, -0.0014314100000000 ] - [ 0.0011665600000000, 0.0006328500000000, -0.0005420700000000 ] - [ 0.0009993500000000, 0.0006501500000000, -0.0010713600000000 ] - [ 0.0008478300000000, 0.0005077700000000, -0.0018967400000000 ] - [ 0.0010593800000000, 0.0007085600000000, -0.0014001000000000 ] - [ 0.0002992100000000, 0.0007361800000000, -0.0011703800000000 ] - [ 0.0034653000000000, -0.0140647300000000, -0.0199582900000000 ] - [ 0.0013719600000000, 0.0007256300000000, -0.0015326600000000 ] - [ 0.0005488900000000, -0.0121107300000000, 0.0066144700000000 ] - [ 0.0034833100000000, 0.3014432400000000, 0.0051614700000000 ] - [ 0.0013038700000000, 0.0032293500000000, 0.0023062100000000 ] - [ 0.0012963600000000, -0.0057413000000000, 0.0029609200000000 ] - [ 0.0007979000000000, 0.0012708100000000, 0.0024041300000000 ] - [ 0.0012255700000000, 0.0028421700000000, 0.0023553200000000 ] - [ 0.0009474300000000, 0.0035017500000000, 0.0024638600000000 ] - [ 0.0012046700000000, 0.0019599000000000, 0.0024313100000000 ] - [ 0.0012967300000000, 0.0017255000000000, 0.0024331000000000 ] - [ 0.0001333700000000, 0.0010783500000000, 0.0043254200000000 ] - [ 0.0019995400000000, -0.0000481600000000, 0.0046477200000000 ] - [ 0.0019306900000000, -0.0039417200000000, 0.0013817000000000 ] - [ 0.0006647300000000, -0.0038094300000000, 0.0011634400000000 ] - [ 0.0024034000000000, 0.0010727800000000, -0.0008605700000000 ] - [ -0.0007218200000000, -0.0000386600000000, 0.0003835600000000 ] - [ 0.0005288500000000, -0.0039421900000000, 0.0036798000000000 ] - [ 0.0021283500000000, -0.0038081300000000, 0.0032434900000000 ] - [ 0.0049084200000000, -0.0079274100000000, 0.0071502600000000 ] - [ 0.0012786200000000, -0.0003402600000000, -0.0046471000000000 ] - [ -0.0006567600000000, -0.0055393400000000, -0.0076323500000000 ] - [ 0.0022700300000000, -0.0003959100000000, -0.0045803000000000 ] - [ 0.0018846000000000, -0.0005145300000000, -0.0049267300000000 ] - [ 0.0022676600000000, -0.0005796800000000, -0.0054290100000000 ] - [ 0.0019336100000000, -0.0004005500000000, -0.0045338300000000 ] - [ 0.0016666600000000, -0.0004299000000000, -0.0044615900000000 ] - [ -0.0003574900000000, 0.0009717500000000, -0.0036244500000000 ] - [ 0.0094981800000000, 0.0013236000000000, -0.0028395100000000 ] - [ 0.0025254700000000, -0.0005247600000000, -0.0045737800000000 ] - [ 0.0013559300000000, -0.0001759700000000, -0.0047459800000000 ] - [ 0.0020131200000000, 0.0003238500000000, -0.0049345400000000 ] - [ 0.0017941400000000, 0.0004791300000000, -0.0046634000000000 ] - [ 0.0019801700000000, 0.0003656200000000, -0.0045423200000000 ] - [ 0.0020349600000000, 0.0003192400000000, -0.0045156100000000 ] - [ 0.0070930100000000, 0.0001858100000000, 0.0003131600000000 ] - [ -0.0106001300000000, -0.0020879000000000, 0.0006554100000000 ] - [ 0.0027436700000000, -0.0010473200000000, -0.0004039000000000 ] - [ 0.0045014200000000, -0.0010879300000000, -0.0000941800000000 ] - [ 0.0033221500000000, -0.0000302800000000, -0.0001470900000000 ] - [ 0.0034568400000000, 0.0000388100000000, -0.0001538800000000 ] - [ 0.0032795000000000, -0.0004042400000000, -0.0001461400000000 ] - [ 0.0032152100000000, -0.0004157100000000, -0.0000945200000000 ] - [ 0.0010997800000000, 0.0029078800000000, -0.0047429300000000 ] - [ 0.0037072200000000, 0.0003560800000000, -0.0002241700000000 ] - [ 0.0034641700000000, -0.0010358100000000, 0.0006843300000000 ] - [ 0.0032745700000000, 0.0000347500000000, 0.0000600600000000 ] - [ 0.0034488000000000, 0.0004764800000000, -0.0001457900000000 ] - [ 0.0014957500000000, 0.0043851400000000, 0.0045167200000000 ] - [ 0.0033173600000000, -0.0000587300000000, -0.0002823000000000 ] - [ 0.0034474800000000, -0.0006965200000000, -0.0008478600000000 ]- atom: 81 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ 0.0000251300000000, 0.0009867700000000, 0.0002100800000000 ] - [ -0.0005559100000000, -0.0009216900000000, 0.0017376200000000 ] - [ 0.0005453300000000, -0.0031472100000000, -0.0007831900000000 ] - [ -0.0004518400000000, -0.0011581600000000, 0.0017454600000000 ] - [ 0.0002216000000000, -0.0016711100000000, 0.0015694900000000 ] - [ -0.0012653500000000, -0.0026291000000000, 0.0022149900000000 ] - [ 0.0002027900000000, -0.0008992000000000, 0.0013197800000000 ] - [ -0.0018970600000000, 0.0010434700000000, -0.0000899800000000 ] - [ -0.0860099300000000, -0.0056448200000000, 0.0022101500000000 ] - [ 0.0031819400000000, 0.0017286100000000, 0.0049348400000000 ] - [ -0.0014455200000000, 0.0013179000000000, 0.0026105000000000 ] - [ -0.0000294400000000, 0.0012873200000000, 0.0025634100000000 ] - [ -0.0005216300000000, 0.0010924700000000, 0.0008198900000000 ] - [ -0.0012845100000000, 0.0012009400000000, 0.0005186200000000 ] - [ -0.0004808300000000, 0.0011895100000000, 0.0010868700000000 ] - [ -0.0009333700000000, 0.0011389100000000, 0.0009635100000000 ] - [ -0.0895437500000000, 0.0533556500000000, 0.1201053600000000 ] - [ 0.0001553400000000, 0.0000066300000000, 0.0022528500000000 ] - [ -0.0034348200000000, 0.0002547900000000, 0.0024408300000000 ] - [ -0.0029589400000000, -0.0001879600000000, 0.0016684200000000 ] - [ -0.0028493300000000, -0.0002714300000000, -0.0003036400000000 ] - [ -0.0030689600000000, -0.0004708000000000, -0.0008089200000000 ] - [ -0.0030502500000000, -0.0003351900000000, 0.0000176300000000 ] - [ -0.0033513800000000, -0.0002760800000000, -0.0002418200000000 ] - [ -0.0022478100000000, 0.0010418200000000, -0.0004693600000000 ] - [ -0.0038522200000000, 0.0001533000000000, 0.0006284700000000 ] - [ -0.0025285900000000, 0.0002293300000000, -0.0002924300000000 ] - [ -0.0039881300000000, 0.0000634000000000, 0.0005467800000000 ] - [ -0.0036304900000000, -0.0016858500000000, 0.0002973800000000 ] - [ -0.0035546700000000, 0.0000005100000000, 0.0014940900000000 ] - [ -0.0018312400000000, 0.0027719300000000, -0.0007078600000000 ] - [ -0.0041545900000000, 0.0008228700000000, 0.0008305100000000 ] - [ 0.0017502300000000, 0.0045843900000000, -0.0029943700000000 ] - [ -0.0043488700000000, 0.0030035100000000, 0.0029478400000000 ] - [ -0.0011811600000000, 0.0020823400000000, -0.0000653700000000 ] - [ -0.0021844700000000, 0.0032035000000000, 0.0003489500000000 ] - [ -0.0007228100000000, 0.0020475600000000, -0.0021080300000000 ] - [ -0.0028465200000000, 0.0020954500000000, -0.0010817700000000 ] - [ -0.0016552800000000, 0.0038053500000000, -0.0006571400000000 ] - [ -0.0020515600000000, 0.0035490400000000, -0.0001013100000000 ] - [ -0.0026493300000000, -0.0004991500000000, 0.0025986500000000 ] - [ -0.0009910500000000, 0.0011502800000000, 0.0020668500000000 ] - [ -0.0038812900000000, 0.0020733300000000, 0.0033530600000000 ] - [ 0.0014849600000000, -0.0032110100000000, 0.0004132800000000 ] - [ -0.0019294600000000, -0.0001939300000000, 0.0003867000000000 ] - [ -0.0018369100000000, -0.0005610000000000, 0.0000043900000000 ] - [ -0.0020823100000000, 0.0000806900000000, 0.0002742400000000 ] - [ -0.0015698300000000, 0.0002919700000000, -0.0000898200000000 ] - [ -0.0173284000000000, -0.0176192100000000, 0.0144077300000000 ] - [ 0.0002485800000000, -0.0028066800000000, 0.0007292800000000 ] - [ -0.0022317300000000, -0.0018732800000000, 0.0041718200000000 ] - [ -0.0010763800000000, -0.0026877200000000, 0.0008573200000000 ] - [ -0.0015047000000000, -0.0031120800000000, -0.0006231200000000 ] - [ -0.0020321200000000, -0.0030975900000000, -0.0011083100000000 ] - [ -0.0015700300000000, -0.0030211800000000, -0.0005778200000000 ] - [ -0.0019368600000000, -0.0030806100000000, -0.0010421900000000 ] - [ 0.0000895400000000, -0.0005118800000000, 0.0020778000000000 ] - [ 0.0052084900000000, -0.0379842400000000, 0.0803551900000000 ] - [ -0.0013158200000000, -0.0004157600000000, 0.0017717300000000 ] - [ -0.0020173900000000, 0.0006786100000000, 0.0025672300000000 ] - [ -0.0026081900000000, 0.0005123200000000, -0.0012909600000000 ] - [ -0.0014447400000000, -0.0001000200000000, 0.0001082600000000 ] - [ -0.0020908000000000, 0.0002332800000000, -0.0000293400000000 ] - [ -0.0015259800000000, 0.0000324500000000, 0.0004295200000000 ] - [ -0.0028956900000000, -0.0045488500000000, -0.0109582000000000 ] - [ -0.0182294600000000, 0.0024967200000000, 0.0038587800000000 ] - [ 0.0011390500000000, -0.0005710500000000, -0.0020619000000000 ] - [ 0.0008317000000000, -0.0011217300000000, -0.0021490500000000 ] - [ 0.0012711900000000, -0.0007914200000000, -0.0001205000000000 ] - [ 0.0005914500000000, -0.0011319900000000, 0.0005203700000000 ] - [ 0.0010924300000000, -0.0006530900000000, -0.0006368500000000 ] - [ 0.0008733800000000, -0.0004992000000000, -0.0004249100000000 ] - [ 0.0020664900000000, 0.0002023800000000, 0.0004281900000000 ] - [ 0.0002422200000000, 0.0006750900000000, -0.0006848600000000 ] - [ 0.0019036400000000, 0.0012365300000000, 0.0007141600000000 ] - [ 0.0003975700000000, 0.0008193500000000, -0.0007676900000000 ] - [ 0.0003742200000000, 0.0008870200000000, -0.0016900800000000 ] - [ 0.0038826900000000, 0.0061025700000000, -0.0030252800000000 ] - [ 0.0006518700000000, 0.0004778700000000, -0.0018384900000000 ] - [ 0.0009833600000000, -0.0115419900000000, 0.0005815200000000 ] - [ 0.1923021900000000, 0.0055980700000000, -0.2393490300000000 ] - [ -0.0034216500000000, 0.0024806600000000, 0.0014198100000000 ] - [ 0.0022744400000000, 0.0019713600000000, 0.0012318800000000 ] - [ 0.0003890000000000, 0.0020962900000000, 0.0011693000000000 ] - [ 0.0008078500000000, 0.0023993700000000, 0.0037973500000000 ] - [ 0.0017897800000000, 0.0021469500000000, 0.0049752700000000 ] - [ 0.0008849700000000, 0.0023245900000000, 0.0033753500000000 ] - [ 0.0015100100000000, 0.0023789900000000, 0.0039352200000000 ] - [ -0.0012807600000000, -0.0056674800000000, 0.0036473300000000 ] - [ 0.0013152200000000, -0.0027359500000000, 0.0018032300000000 ] - [ -0.0007784900000000, -0.0009324600000000, 0.0042753100000000 ] - [ 0.0015296400000000, -0.0022603400000000, 0.0020018500000000 ] - [ -0.0005256400000000, -0.0001519500000000, 0.0042856200000000 ] - [ 0.0023118400000000, -0.0010655700000000, 0.0025800200000000 ] - [ -0.0001691900000000, -0.0036003500000000, 0.0047705100000000 ] - [ 0.0029309300000000, -0.0029886700000000, 0.0030968000000000 ] - [ 0.0034828100000000, -0.0025242900000000, -0.0041400700000000 ] - [ 0.0011022100000000, -0.0003296600000000, -0.0052036500000000 ] - [ 0.0069647400000000, 0.0089417900000000, -0.0027793100000000 ] - [ 0.0006075600000000, -0.0005328900000000, -0.0052380000000000 ] - [ 0.0018514100000000, -0.0003751300000000, -0.0041362500000000 ] - [ 0.0021928100000000, -0.0003606800000000, -0.0038957800000000 ] - [ 0.0018953400000000, -0.0004569700000000, -0.0041475800000000 ] - [ 0.0019015300000000, -0.0004921600000000, -0.0038001200000000 ] - [ -0.0055705900000000, -0.0015836800000000, 0.0016154300000000 ] - [ 0.0095959200000000, 0.0013041400000000, -0.0050877600000000 ] - [ 0.0017601000000000, 0.0009208500000000, -0.0050838200000000 ] - [ 0.0018625900000000, 0.0004620600000000, -0.0051992500000000 ] - [ 0.0017389000000000, 0.0007435300000000, -0.0033653500000000 ] - [ 0.0020799200000000, 0.0001883900000000, -0.0042464300000000 ] - [ 0.0018644500000000, 0.0001271400000000, -0.0041088700000000 ] - [ 0.0018110200000000, 0.0002835200000000, -0.0043558100000000 ] - [ -0.0008115100000000, 0.0049712800000000, -0.0005246400000000 ] - [ 0.0018185500000000, -0.0020256500000000, -0.0018981200000000 ] - [ 0.0029914900000000, -0.0011272300000000, -0.0013517200000000 ] - [ 0.0031368100000000, 0.0003257100000000, -0.0018249400000000 ] - [ 0.0033155900000000, -0.0001337300000000, 0.0006359000000000 ] - [ 0.0033145900000000, -0.0002142800000000, 0.0004337900000000 ] - [ 0.0033043700000000, -0.0001840600000000, 0.0006391800000000 ] - [ 0.0032624300000000, -0.0003478200000000, 0.0005441800000000 ] - [ 0.0106863200000000, -0.0039644600000000, 0.0127805300000000 ] - [ 0.0016617400000000, 0.0008021300000000, -0.0003797300000000 ] - [ 0.0036321900000000, 0.0007784300000000, -0.0000257700000000 ] - [ 0.0027220300000000, 0.0004805900000000, -0.0002587400000000 ] - [ 0.0033745400000000, 0.0000120700000000, 0.0000936500000000 ] - [ 0.0027610600000000, 0.0016773300000000, 0.0065428400000000 ] - [ 0.0033921600000000, -0.0000384400000000, -0.0000255300000000 ] - [ 0.0036712500000000, -0.0003958400000000, -0.0001598900000000 ]- atom: 81 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ -0.0013342300000000, -0.0033666500000000, 0.0032910800000000 ] - [ -0.0007242300000000, -0.0014307500000000, 0.0017504300000000 ] - [ -0.0018389000000000, 0.0008004400000000, 0.0042737300000000 ] - [ -0.0008300000000000, -0.0011896800000000, 0.0017380200000000 ] - [ -0.0014938100000000, -0.0006837500000000, 0.0019135700000000 ] - [ -0.0000246200000000, 0.0002777600000000, 0.0012845700000000 ] - [ -0.0014786400000000, -0.0014466800000000, 0.0021646600000000 ] - [ 0.0006130000000000, -0.0034107500000000, 0.0035909300000000 ] - [ 0.0828525400000000, 0.0077778400000000, 0.0001489800000000 ] - [ -0.0044852600000000, 0.0006187000000000, -0.0014716900000000 ] - [ 0.0001583600000000, 0.0010316700000000, 0.0008760500000000 ] - [ -0.0012527900000000, 0.0010622900000000, 0.0009253200000000 ] - [ -0.0007657600000000, 0.0012537600000000, 0.0026706700000000 ] - [ 0.0000031200000000, 0.0011472900000000, 0.0029633900000000 ] - [ -0.0007998400000000, 0.0011609400000000, 0.0023992500000000 ] - [ -0.0003484000000000, 0.0012110400000000, 0.0025196000000000 ] - [ 0.0876503400000000, -0.0580802200000000, -0.1258820300000000 ] - [ -0.0067334500000000, -0.0004631800000000, -0.0005986800000000 ] - [ -0.0031301700000000, -0.0007104300000000, -0.0007904000000000 ] - [ -0.0035961000000000, -0.0002691500000000, -0.0000071600000000 ] - [ -0.0037053500000000, -0.0001813400000000, 0.0019546000000000 ] - [ -0.0034932800000000, 0.0000167600000000, 0.0024799000000000 ] - [ -0.0035061000000000, -0.0001187100000000, 0.0016332600000000 ] - [ -0.0032103300000000, -0.0001780000000000, 0.0018956600000000 ] - [ -0.0043142500000000, -0.0005905500000000, 0.0021318800000000 ] - [ -0.0026998800000000, 0.0002971500000000, 0.0010310800000000 ] - [ -0.0040343700000000, 0.0002291600000000, 0.0019438800000000 ] - [ -0.0025709100000000, 0.0003948100000000, 0.0011059500000000 ] - [ -0.0029364900000000, 0.0021247000000000, 0.0013461100000000 ] - [ -0.0030005300000000, 0.0004542700000000, 0.0001609300000000 ] - [ -0.0047281100000000, -0.0022941600000000, 0.0023505800000000 ] - [ -0.0023968700000000, -0.0003694000000000, 0.0008237800000000 ] - [ -0.0052373800000000, 0.0014160500000000, 0.0030902200000000 ] - [ 0.0008998000000000, 0.0029729300000000, -0.0028642500000000 ] - [ -0.0023021400000000, 0.0039143200000000, 0.0001562000000000 ] - [ -0.0012901400000000, 0.0027889400000000, -0.0002562200000000 ] - [ -0.0027531800000000, 0.0039293000000000, 0.0021724200000000 ] - [ -0.0006293600000000, 0.0038992400000000, 0.0011756900000000 ] - [ -0.0018258700000000, 0.0021927700000000, 0.0007404800000000 ] - [ -0.0014271500000000, 0.0024428600000000, 0.0001917800000000 ] - [ -0.0009076300000000, 0.0008382000000000, -0.0004231000000000 ] - [ -0.0025665800000000, -0.0008202700000000, 0.0001121100000000 ] - [ 0.0003363700000000, -0.0017388900000000, -0.0011812000000000 ] - [ -0.0050274700000000, 0.0035489400000000, 0.0017590500000000 ] - [ -0.0016249800000000, 0.0005338000000000, 0.0017836200000000 ] - [ -0.0017150600000000, 0.0008901400000000, 0.0021558500000000 ] - [ -0.0014704500000000, 0.0002602400000000, 0.0019004500000000 ] - [ -0.0019832200000000, 0.0000492800000000, 0.0022546600000000 ] - [ 0.0135633000000000, 0.0107881400000000, -0.0143296200000000 ] - [ -0.0037234600000000, -0.0031866600000000, -0.0006340300000000 ] - [ -0.0012570800000000, -0.0041080700000000, -0.0040997300000000 ] - [ -0.0023982200000000, -0.0033029500000000, -0.0007646500000000 ] - [ -0.0019750200000000, -0.0028817400000000, 0.0007152700000000 ] - [ -0.0014505700000000, -0.0029002500000000, 0.0012030100000000 ] - [ -0.0019091600000000, -0.0029703000000000, 0.0006684800000000 ] - [ -0.0015437400000000, -0.0029100000000000, 0.0011333400000000 ] - [ -0.0036309200000000, 0.0001772900000000, 0.0000936800000000 ] - [ -0.0075488200000000, 0.0362362600000000, -0.0764754900000000 ] - [ -0.0022346500000000, 0.0000746300000000, 0.0004032100000000 ] - [ -0.0015380300000000, -0.0010052500000000, -0.0003899200000000 ] - [ -0.0009518300000000, -0.0008397100000000, 0.0034899000000000 ] - [ -0.0021079700000000, -0.0002389100000000, 0.0020621100000000 ] - [ -0.0014625500000000, -0.0005736300000000, 0.0022027600000000 ] - [ -0.0020256000000000, -0.0003754200000000, 0.0017371900000000 ] - [ 0.0048911700000000, 0.0031355900000000, 0.0083685300000000 ] - [ 0.0203561700000000, -0.0040037700000000, -0.0065885100000000 ] - [ 0.0008584900000000, -0.0008439200000000, -0.0005574300000000 ] - [ 0.0011712100000000, -0.0002908300000000, -0.0004663800000000 ] - [ 0.0007332500000000, -0.0006297900000000, -0.0025008000000000 ] - [ 0.0014047000000000, -0.0002967900000000, -0.0031210600000000 ] - [ 0.0009102200000000, -0.0007678300000000, -0.0019793400000000 ] - [ 0.0011251300000000, -0.0009177000000000, -0.0021864900000000 ] - [ -0.0000734000000000, 0.0012250900000000, -0.0030588100000000 ] - [ 0.0017583200000000, 0.0007442500000000, -0.0019327500000000 ] - [ 0.0000966300000000, 0.0001639700000000, -0.0033358600000000 ] - [ 0.0016063600000000, 0.0005950100000000, -0.0018475900000000 ] - [ 0.0016216700000000, 0.0005343600000000, -0.0009251100000000 ] - [ -0.0018441200000000, -0.0046782200000000, 0.0003898600000000 ] - [ 0.0013399700000000, 0.0009269200000000, -0.0007772000000000 ] - [ 0.0010592700000000, 0.0129462200000000, -0.0031868400000000 ] - [ -0.1937142100000000, 0.0060441500000000, 0.2512303000000000 ] - [ 0.0058372100000000, 0.0022454200000000, 0.0033219000000000 ] - [ 0.0001272000000000, 0.0027348200000000, 0.0035341300000000 ] - [ 0.0020112200000000, 0.0026280900000000, 0.0035871900000000 ] - [ 0.0015943300000000, 0.0023275400000000, 0.0009704100000000 ] - [ 0.0006078700000000, 0.0025889100000000, -0.0002357600000000 ] - [ 0.0015143500000000, 0.0023990100000000, 0.0013901900000000 ] - [ 0.0008913300000000, 0.0023456500000000, 0.0008262700000000 ] - [ 0.0037295700000000, 0.0009537400000000, 0.0011012700000000 ] - [ 0.0010742100000000, -0.0019672000000000, 0.0029547300000000 ] - [ 0.0031929400000000, -0.0037968000000000, 0.0004893500000000 ] - [ 0.0008579200000000, -0.0024715000000000, 0.0027540700000000 ] - [ 0.0029040600000000, -0.0045464400000000, 0.0005015900000000 ] - [ 0.0000962900000000, -0.0036596800000000, 0.0021863000000000 ] - [ 0.0025601000000000, -0.0011382400000000, 0.0000120400000000 ] - [ -0.0005331400000000, -0.0017364900000000, 0.0016645700000000 ] - [ 0.0003967000000000, 0.0016711900000000, -0.0050998500000000 ] - [ 0.0027677600000000, -0.0004976900000000, -0.0040796800000000 ] - [ -0.0030913500000000, -0.0098013400000000, -0.0064882400000000 ] - [ 0.0032645100000000, -0.0002980700000000, -0.0040399800000000 ] - [ 0.0020193300000000, -0.0004537200000000, -0.0051396200000000 ] - [ 0.0016833200000000, -0.0004701200000000, -0.0053848000000000 ] - [ 0.0019770700000000, -0.0003748600000000, -0.0051304500000000 ] - [ 0.0019730900000000, -0.0003410200000000, -0.0054830400000000 ] - [ 0.0094080600000000, 0.0024014200000000, -0.0108491000000000 ] - [ -0.0058025400000000, -0.0004732100000000, -0.0042150000000000 ] - [ 0.0021158100000000, -0.0000843600000000, -0.0041925600000000 ] - [ 0.0020093900000000, 0.0003725500000000, -0.0040783000000000 ] - [ 0.0021472700000000, 0.0000883400000000, -0.0059167400000000 ] - [ 0.0017915600000000, 0.0006429700000000, -0.0050346900000000 ] - [ 0.0020065000000000, 0.0007017200000000, -0.0051730400000000 ] - [ 0.0020562700000000, 0.0005479400000000, -0.0049230900000000 ] - [ 0.0074209600000000, -0.0054542100000000, 0.0002277300000000 ] - [ 0.0047596900000000, 0.0015354300000000, 0.0016169400000000 ] - [ 0.0036068600000000, 0.0006391900000000, 0.0010646900000000 ] - [ 0.0034647000000000, -0.0008048700000000, 0.0015488500000000 ] - [ 0.0032866700000000, -0.0003511000000000, -0.0009164700000000 ] - [ 0.0032833600000000, -0.0002741200000000, -0.0007108700000000 ] - [ 0.0032990600000000, -0.0003025800000000, -0.0009152700000000 ] - [ 0.0033383700000000, -0.0001403000000000, -0.0008196200000000 ] - [ -0.0040892800000000, 0.0044480300000000, -0.0131364300000000 ] - [ 0.0049407700000000, -0.0003148700000000, 0.0001030400000000 ] - [ 0.0029681700000000, -0.0002902600000000, -0.0002572200000000 ] - [ 0.0038772900000000, 0.0000088000000000, -0.0000206500000000 ] - [ 0.0032227200000000, 0.0004760400000000, -0.0003678400000000 ] - [ 0.0038583700000000, -0.0011829400000000, -0.0068014200000000 ] - [ 0.0032088300000000, 0.0005241300000000, -0.0002515000000000 ] - [ 0.0029385100000000, 0.0008819200000000, -0.0001197100000000 ]- atom: 97 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ 0.0048224200000000, -0.0041569200000000, -0.0122748100000000 ] - [ -0.0040048300000000, -0.0019018100000000, -0.0007966700000000 ] - [ -0.0006321700000000, -0.0013217800000000, 0.0019168400000000 ] - [ -0.0008253300000000, -0.0011389400000000, 0.0016348400000000 ] - [ -0.0007485600000000, -0.0011600300000000, 0.0019086100000000 ] - [ -0.0007718100000000, -0.0011745100000000, 0.0012531000000000 ] - [ -0.0006188900000000, -0.0011922600000000, 0.0018382400000000 ] - [ -0.0007579400000000, -0.0011731500000000, 0.0016152300000000 ] - [ 0.0008261400000000, 0.0005938300000000, 0.0024898700000000 ] - [ -0.0015196500000000, 0.0013379400000000, 0.0016169900000000 ] - [ 0.0015838600000000, 0.0018474500000000, 0.0022532100000000 ] - [ -0.0018677400000000, 0.0008920200000000, 0.0014822500000000 ] - [ -0.0010150300000000, 0.0012332500000000, 0.0017840800000000 ] - [ -0.0002140800000000, 0.0011192300000000, 0.0015414700000000 ] - [ -0.0009374600000000, 0.0010978400000000, 0.0017617800000000 ] - [ -0.0002858900000000, 0.0012267400000000, 0.0017145000000000 ] - [ -0.0025795200000000, 0.0000762000000000, 0.0011182300000000 ] - [ -0.0038359000000000, -0.0004680900000000, 0.0010923900000000 ] - [ -0.0005425700000000, 0.0059662400000000, 0.0026193000000000 ] - [ -0.0051878800000000, 0.0008040900000000, 0.0013754700000000 ] - [ -0.0033755200000000, -0.0002449500000000, 0.0007560800000000 ] - [ -0.0032098700000000, -0.0001478900000000, 0.0008087400000000 ] - [ -0.0033745900000000, -0.0001994100000000, 0.0007486600000000 ] - [ -0.0031853800000000, -0.0003128800000000, 0.0009940100000000 ] - [ -0.0053907400000000, -0.0001801900000000, 0.0018526400000000 ] - [ -0.0016292600000000, 0.0000817700000000, -0.0015007000000000 ] - [ -0.0035218300000000, 0.0001594400000000, 0.0009143400000000 ] - [ -0.0029719300000000, 0.0003285400000000, 0.0004585800000000 ] - [ -0.0029003300000000, 0.0000367400000000, 0.0010267000000000 ] - [ -0.0037839700000000, 0.0001699600000000, 0.0004489600000000 ] - [ -0.0030065400000000, 0.0002593700000000, 0.0009736800000000 ] - [ -0.0034297000000000, 0.0002463000000000, 0.0009398400000000 ] - [ -0.0032872600000000, 0.0044110900000000, -0.0000978400000000 ] - [ -0.0009153600000000, 0.0007370600000000, -0.0012563800000000 ] - [ -0.0023823900000000, 0.0024064500000000, 0.0004035000000000 ] - [ -0.0008945700000000, 0.0042605500000000, -0.0005621600000000 ] - [ -0.0016307600000000, 0.0029203300000000, 0.0001306900000000 ] - [ -0.0018780000000000, 0.0031105000000000, -0.0000362900000000 ] - [ -0.0015898800000000, 0.0029394200000000, 0.0000953700000000 ] - [ -0.0018812200000000, 0.0029398400000000, 0.0000130600000000 ] - [ 0.0197939400000000, -0.0014068900000000, 0.0009355400000000 ] - [ -0.0031124300000000, 0.0003009300000000, 0.0005642900000000 ] - [ -0.0015327900000000, 0.0001208400000000, 0.0011893800000000 ] - [ -0.0019660500000000, 0.0002338200000000, 0.0009367200000000 ] - [ -0.0019619500000000, 0.0001209200000000, 0.0010043200000000 ] - [ -0.0016578200000000, 0.0002006300000000, 0.0010577200000000 ] - [ -0.0018681600000000, 0.0001659800000000, 0.0011058300000000 ] - [ -0.0017068700000000, 0.0001339500000000, 0.0011105400000000 ] - [ -0.0031431900000000, -0.0032437600000000, 0.0039495700000000 ] - [ -0.0030073100000000, -0.0033653400000000, 0.0003751100000000 ] - [ -0.0012471600000000, -0.0034520100000000, -0.0003990100000000 ] - [ -0.0019961400000000, -0.0028442100000000, 0.0002825200000000 ] - [ -0.0022116800000000, -0.0030413000000000, -0.0002830600000000 ] - [ -0.0012415400000000, -0.0027312100000000, 0.0006794800000000 ] - [ -0.0018675800000000, -0.0030281900000000, -0.0000434200000000 ] - [ -0.0016034600000000, -0.0031568300000000, 0.0001225500000000 ] - [ -0.0020307300000000, -0.0003000600000000, 0.0012906000000000 ] - [ -0.0013853100000000, 0.0007164200000000, 0.0007200100000000 ] - [ -0.0021966600000000, -0.0000981500000000, 0.0013686300000000 ] - [ -0.0012861000000000, -0.0006773900000000, 0.0001369000000000 ] - [ -0.0014090800000000, 0.0001318000000000, 0.0012971800000000 ] - [ -0.0021834800000000, -0.0002408700000000, 0.0008821600000000 ] - [ -0.0013879900000000, -0.0007318100000000, 0.0017922500000000 ] - [ -0.0022423900000000, -0.0000264600000000, 0.0009240200000000 ] - [ 0.0011781900000000, 0.0004926600000000, -0.0018984900000000 ] - [ 0.0012538000000000, -0.0012780400000000, -0.0009040800000000 ] - [ 0.0036495400000000, -0.0092631500000000, -0.0028393600000000 ] - [ 0.0044047500000000, 0.0014742200000000, -0.0012709600000000 ] - [ 0.0010625100000000, -0.0007750000000000, -0.0012976200000000 ] - [ 0.0009943200000000, -0.0006644300000000, -0.0012395400000000 ] - [ 0.0010760700000000, -0.0006191200000000, -0.0013351200000000 ] - [ 0.0009651900000000, -0.0007804000000000, -0.0012591800000000 ] - [ -0.0023284000000000, 0.0014608400000000, -0.0042123800000000 ] - [ 0.0026750000000000, 0.0002707100000000, -0.0005429000000000 ] - [ 0.0005347600000000, 0.0006827000000000, -0.0012973900000000 ] - [ 0.0013456000000000, 0.0007874100000000, -0.0012190400000000 ] - [ 0.0016577600000000, 0.0006046400000000, -0.0018173100000000 ] - [ -0.0000151400000000, 0.0011981500000000, 0.0002352300000000 ] - [ 0.0011819200000000, 0.0007100100000000, -0.0014860000000000 ] - [ 0.0007023500000000, 0.0005165000000000, -0.0010858600000000 ] - [ -0.0020805600000000, -0.0006457400000000, 0.0017638800000000 ] - [ 0.0023622100000000, 0.0030160300000000, 0.0022322500000000 ] - [ -0.0029075900000000, 0.0049662200000000, 0.0055579400000000 ] - [ 0.0023680300000000, 0.0020328700000000, 0.0016104900000000 ] - [ 0.0016613000000000, 0.0024148400000000, 0.0026346700000000 ] - [ 0.0005144900000000, 0.0020308000000000, 0.0021681000000000 ] - [ 0.0015534700000000, 0.0023648800000000, 0.0026060300000000 ] - [ 0.0006634700000000, 0.0026322300000000, 0.0019176100000000 ] - [ 0.0101799200000000, -0.0046868700000000, -0.0001535500000000 ] - [ 0.0072412500000000, 0.0051699900000000, 0.0168377000000000 ] - [ 0.0013824100000000, -0.0017725100000000, 0.0022959900000000 ] - [ 0.0013948300000000, -0.0029405800000000, 0.0024418600000000 ] - [ 0.0012208600000000, -0.0022897600000000, 0.0021445400000000 ] - [ 0.0013628100000000, -0.0025049700000000, 0.0026914400000000 ] - [ 0.0011728300000000, -0.0023191400000000, 0.0022698600000000 ] - [ 0.0013927600000000, -0.0022618600000000, 0.0023761600000000 ] - [ -0.0384994300000000, -0.0022746900000000, 0.0027568200000000 ] - [ 0.0038667200000000, -0.0003780300000000, -0.0047264500000000 ] - [ 0.0016116400000000, -0.0004256400000000, -0.0046695100000000 ] - [ 0.0020934400000000, -0.0003443900000000, -0.0046630800000000 ] - [ 0.0022187600000000, -0.0005098400000000, -0.0045936000000000 ] - [ 0.0016584700000000, -0.0002926300000000, -0.0046331000000000 ] - [ 0.0020445300000000, -0.0004184800000000, -0.0046158900000000 ] - [ 0.0018224900000000, -0.0004056700000000, -0.0046343400000000 ] - [ 0.0020456000000000, 0.0005816000000000, -0.0049525500000000 ] - [ 0.0020541700000000, 0.0003626300000000, -0.0046346800000000 ] - [ 0.0021140800000000, 0.0004437600000000, -0.0047454700000000 ] - [ 0.0021260600000000, 0.0004796400000000, -0.0046306500000000 ] - [ 0.0020455500000000, 0.0002196700000000, -0.0049591500000000 ] - [ 0.0020539700000000, 0.0007032700000000, -0.0040636700000000 ] - [ 0.0021128600000000, 0.0006862600000000, -0.0048601200000000 ] - [ 0.0021253700000000, 0.0001273800000000, -0.0042053900000000 ] - [ 0.0048718500000000, 0.0016082800000000, -0.0050080400000000 ] - [ 0.0049082200000000, -0.0004597300000000, 0.0006310200000000 ] - [ 0.0032301100000000, -0.0003814500000000, -0.0003332500000000 ] - [ 0.0033655700000000, -0.0002442000000000, -0.0000487900000000 ] - [ 0.0033991800000000, -0.0003608800000000, -0.0004588500000000 ] - [ 0.0034756900000000, -0.0000835300000000, 0.0003906800000000 ] - [ 0.0033281400000000, -0.0002467600000000, -0.0001949100000000 ] - [ 0.0033427600000000, -0.0001573000000000, -0.0000079500000000 ] - [ 0.0013199900000000, -0.0015574500000000, 0.0000830500000000 ] - [ 0.0042625800000000, 0.0005685900000000, -0.0001798100000000 ] - [ 0.0019057900000000, 0.0014414900000000, -0.0017874300000000 ] - [ 0.0039369700000000, 0.0000438600000000, 0.0001567800000000 ] - [ 0.0034749500000000, 0.0001930700000000, -0.0002295500000000 ] - [ 0.0031440300000000, 0.0002351800000000, 0.0000125100000000 ] - [ 0.0034703700000000, 0.0001842700000000, -0.0002534000000000 ] - [ 0.0030526600000000, 0.0004273500000000, 0.0000775500000000 ]- atom: 97 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ -0.0060887700000000, 0.0017141700000000, 0.0154591600000000 ] - [ 0.0027434100000000, -0.0004422200000000, 0.0042978600000000 ] - [ -0.0006395000000000, -0.0010243000000000, 0.0015680000000000 ] - [ -0.0004516100000000, -0.0012090800000000, 0.0018501400000000 ] - [ -0.0005278100000000, -0.0011882600000000, 0.0015734500000000 ] - [ -0.0005065600000000, -0.0011750700000000, 0.0022293300000000 ] - [ -0.0006602000000000, -0.0011567500000000, 0.0016464200000000 ] - [ -0.0005207600000000, -0.0011749000000000, 0.0018709100000000 ] - [ -0.0021092300000000, 0.0017591700000000, 0.0009978900000000 ] - [ 0.0002470600000000, 0.0010160100000000, 0.0018664400000000 ] - [ -0.0028745600000000, 0.0004986600000000, 0.0012352300000000 ] - [ 0.0005938700000000, 0.0014548700000000, 0.0020002300000000 ] - [ -0.0002630500000000, 0.0011170100000000, 0.0017031800000000 ] - [ -0.0010611400000000, 0.0012314300000000, 0.0019474900000000 ] - [ -0.0003385000000000, 0.0012520600000000, 0.0017240700000000 ] - [ -0.0009917500000000, 0.0011228400000000, 0.0017687800000000 ] - [ -0.0039809200000000, -0.0005259000000000, 0.0005538300000000 ] - [ -0.0027160800000000, 0.0000227300000000, 0.0005657700000000 ] - [ -0.0060259600000000, -0.0063111100000000, -0.0009090600000000 ] - [ -0.0013442300000000, -0.0012665400000000, 0.0002820300000000 ] - [ -0.0031794500000000, -0.0002035800000000, 0.0009061500000000 ] - [ -0.0033453300000000, -0.0002998900000000, 0.0008567500000000 ] - [ -0.0031799100000000, -0.0002516100000000, 0.0009087200000000 ] - [ -0.0033698400000000, -0.0001379100000000, 0.0006623500000000 ] - [ -0.0011697200000000, 0.0006264800000000, -0.0001924500000000 ] - [ -0.0049408900000000, 0.0003731800000000, 0.0031600000000000 ] - [ -0.0030345000000000, 0.0002923000000000, 0.0007463200000000 ] - [ -0.0035869800000000, 0.0001222300000000, 0.0012023400000000 ] - [ -0.0036516200000000, 0.0004158500000000, 0.0006335700000000 ] - [ -0.0027669000000000, 0.0002816600000000, 0.0012061300000000 ] - [ -0.0035475200000000, 0.0001936900000000, 0.0006899100000000 ] - [ -0.0031240800000000, 0.0002040800000000, 0.0007206200000000 ] - [ -0.0002037800000000, 0.0015961700000000, 0.0001907400000000 ] - [ -0.0025748700000000, 0.0052804300000000, 0.0013692700000000 ] - [ -0.0011015800000000, 0.0035895100000000, -0.0003045200000000 ] - [ -0.0025980200000000, 0.0017185000000000, 0.0006682800000000 ] - [ -0.0018542800000000, 0.0030798900000000, -0.0000350200000000 ] - [ -0.0016062700000000, 0.0028869500000000, 0.0001328600000000 ] - [ -0.0018960500000000, 0.0030566200000000, -0.0000002600000000 ] - [ -0.0016031400000000, 0.0030595500000000, 0.0000818100000000 ] - [ -0.0249196100000000, 0.0018216100000000, 0.0011226400000000 ] - [ -0.0003775000000000, 0.0000485000000000, 0.0015923600000000 ] - [ -0.0020252100000000, 0.0002231200000000, 0.0009742800000000 ] - [ -0.0015905000000000, 0.0001102200000000, 0.0012289300000000 ] - [ -0.0015959700000000, 0.0002187400000000, 0.0011634400000000 ] - [ -0.0019009300000000, 0.0001384100000000, 0.0011138700000000 ] - [ -0.0016897600000000, 0.0001764000000000, 0.0010622600000000 ] - [ -0.0018509000000000, 0.0002071400000000, 0.0010592200000000 ] - [ -0.0003928000000000, -0.0026990100000000, -0.0039123500000000 ] - [ -0.0004612700000000, -0.0026270000000000, -0.0002792700000000 ] - [ -0.0022385000000000, -0.0025470500000000, 0.0004958700000000 ] - [ -0.0014887600000000, -0.0031552700000000, -0.0001872900000000 ] - [ -0.0012731600000000, -0.0029544500000000, 0.0003834700000000 ] - [ -0.0022431500000000, -0.0032626600000000, -0.0005713800000000 ] - [ -0.0016162400000000, -0.0029699700000000, 0.0001403400000000 ] - [ -0.0018804500000000, -0.0028403500000000, -0.0000273200000000 ] - [ -0.0015257600000000, -0.0000373700000000, 0.0008750100000000 ] - [ -0.0021756400000000, -0.0010433000000000, 0.0014405000000000 ] - [ -0.0013579100000000, -0.0002439900000000, 0.0007991100000000 ] - [ -0.0022735100000000, 0.0003332300000000, 0.0020316800000000 ] - [ -0.0021478400000000, -0.0004668800000000, 0.0008774000000000 ] - [ -0.0013735100000000, -0.0000958700000000, 0.0012878400000000 ] - [ -0.0021660100000000, 0.0003810200000000, 0.0003756900000000 ] - [ -0.0013152800000000, -0.0003182400000000, 0.0012433600000000 ] - [ 0.0008177200000000, -0.0019279700000000, -0.0007143400000000 ] - [ 0.0007423300000000, -0.0001460500000000, -0.0017083400000000 ] - [ -0.0016996200000000, 0.0079587800000000, 0.0002404000000000 ] - [ -0.0023812900000000, -0.0028567700000000, -0.0013438400000000 ] - [ 0.0009379900000000, -0.0006458300000000, -0.0013198000000000 ] - [ 0.0010047600000000, -0.0007568900000000, -0.0013785200000000 ] - [ 0.0009233500000000, -0.0007993300000000, -0.0012801000000000 ] - [ 0.0010349900000000, -0.0006365600000000, -0.0013557800000000 ] - [ 0.0043189400000000, -0.0000414000000000, 0.0015923900000000 ] - [ -0.0006769600000000, 0.0011515500000000, -0.0020798900000000 ] - [ 0.0014667700000000, 0.0007277500000000, -0.0013170600000000 ] - [ 0.0006545300000000, 0.0006257600000000, -0.0013969600000000 ] - [ 0.0003394300000000, 0.0008139200000000, -0.0007906900000000 ] - [ 0.0020160400000000, 0.0002214000000000, -0.0028470300000000 ] - [ 0.0008174500000000, 0.0007039600000000, -0.0011274300000000 ] - [ 0.0012959700000000, 0.0008942700000000, -0.0015290900000000 ] - [ 0.0044869900000000, 0.0053694300000000, 0.0029825800000000 ] - [ 0.0000359400000000, 0.0016998400000000, 0.0025310800000000 ] - [ 0.0053114500000000, -0.0002283400000000, -0.0007936300000000 ] - [ 0.0000275700000000, 0.0027006000000000, 0.0031577300000000 ] - [ 0.0007391300000000, 0.0023093900000000, 0.0021241400000000 ] - [ 0.0018863600000000, 0.0026906500000000, 0.0025892400000000 ] - [ 0.0008456100000000, 0.0023628000000000, 0.0021539600000000 ] - [ 0.0017375800000000, 0.0020929600000000, 0.0028440300000000 ] - [ -0.0076665600000000, -0.0000825000000000, 0.0048520500000000 ] - [ -0.0049621100000000, -0.0099922800000000, -0.0122651200000000 ] - [ 0.0010157800000000, -0.0029536800000000, 0.0024646900000000 ] - [ 0.0010011200000000, -0.0017798700000000, 0.0023214800000000 ] - [ 0.0011791800000000, -0.0024395500000000, 0.0026226300000000 ] - [ 0.0010392400000000, -0.0022216400000000, 0.0020722200000000 ] - [ 0.0012308800000000, -0.0024061500000000, 0.0024906100000000 ] - [ 0.0010100300000000, -0.0024643600000000, 0.0023858800000000 ] - [ 0.0440506000000000, 0.0012624500000000, -0.0115170600000000 ] - [ -0.0000111500000000, -0.0004497800000000, -0.0045559900000000 ] - [ 0.0022588600000000, -0.0004056500000000, -0.0046086700000000 ] - [ 0.0017780000000000, -0.0004871300000000, -0.0046147600000000 ] - [ 0.0016515800000000, -0.0003198600000000, -0.0046828200000000 ] - [ 0.0022110400000000, -0.0005354000000000, -0.0046455200000000 ] - [ 0.0018264400000000, -0.0004110700000000, -0.0046624300000000 ] - [ 0.0020476400000000, -0.0004258200000000, -0.0046454900000000 ] - [ 0.0018245000000000, 0.0002476400000000, -0.0043255800000000 ] - [ 0.0018161100000000, 0.0004658300000000, -0.0046412100000000 ] - [ 0.0017561500000000, 0.0003894000000000, -0.0045327800000000 ] - [ 0.0017429100000000, 0.0003526400000000, -0.0046451400000000 ] - [ 0.0018247900000000, 0.0006108100000000, -0.0043228400000000 ] - [ 0.0018188300000000, 0.0001267000000000, -0.0052164900000000 ] - [ 0.0017549900000000, 0.0001457500000000, -0.0044173700000000 ] - [ 0.0017444000000000, 0.0007068000000000, -0.0050746500000000 ] - [ 0.0016961500000000, -0.0021201100000000, 0.0047873700000000 ] - [ 0.0016864000000000, -0.0000350400000000, -0.0008925800000000 ] - [ 0.0033690400000000, -0.0001089400000000, 0.0000611000000000 ] - [ 0.0032338700000000, -0.0002453800000000, -0.0002232700000000 ] - [ 0.0032047100000000, -0.0001272100000000, 0.0001826800000000 ] - [ 0.0031304400000000, -0.0004009100000000, -0.0006674300000000 ] - [ 0.0032741300000000, -0.0002430300000000, -0.0000795000000000 ] - [ 0.0032594900000000, -0.0003326700000000, -0.0002675600000000 ] - [ 0.0052890200000000, 0.0020455800000000, -0.0003748800000000 ] - [ 0.0023386600000000, -0.0000810700000000, -0.0000951100000000 ] - [ 0.0046964900000000, -0.0009344700000000, 0.0015126300000000 ] - [ 0.0026589000000000, 0.0004504100000000, -0.0004345100000000 ] - [ 0.0031273100000000, 0.0002967300000000, -0.0000431500000000 ] - [ 0.0034561900000000, 0.0002554600000000, -0.0002868900000000 ] - [ 0.0031318600000000, 0.0003062500000000, -0.0000199200000000 ] - [ 0.0035522400000000, 0.0000613000000000, -0.0003520500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032727700000000, -0.0028814700000000, 0.0074402800000000 ] - [ -0.0005076500000000, -0.0010782700000000, 0.0020783900000000 ] - [ -0.0009283900000000, -0.0022941400000000, 0.0020592700000000 ] - [ -0.0005920000000000, -0.0013089300000000, 0.0018243300000000 ] - [ -0.0007578500000000, -0.0011503900000000, 0.0017407000000000 ] - [ -0.0002959900000000, -0.0009577200000000, 0.0025054200000000 ] - [ -0.0005900200000000, -0.0012243500000000, 0.0016363800000000 ] - [ -0.0006454600000000, -0.0014433800000000, 0.0015464900000000 ] - [ -0.0013327100000000, 0.0005803800000000, 0.0013145200000000 ] - [ -0.0003390200000000, 0.0010680700000000, 0.0017788900000000 ] - [ 0.0009403200000000, 0.0011720100000000, 0.0008996900000000 ] - [ -0.0014630100000000, 0.0011032100000000, 0.0012451100000000 ] - [ -0.0005616300000000, 0.0010888600000000, 0.0017283200000000 ] - [ -0.0008362600000000, 0.0011241200000000, 0.0017084100000000 ] - [ -0.0005749800000000, 0.0012464100000000, 0.0017630800000000 ] - [ -0.0006208100000000, 0.0012037100000000, 0.0017196500000000 ] - [ -0.0042610200000000, -0.0004150100000000, -0.0002918300000000 ] - [ -0.0033290200000000, -0.0003532600000000, 0.0007551400000000 ] - [ 0.0051893700000000, 0.0088737400000000, 0.0057566600000000 ] - [ -0.0032463100000000, -0.0000837600000000, 0.0009066300000000 ] - [ -0.0032750000000000, -0.0002830100000000, 0.0008104200000000 ] - [ -0.0032233300000000, -0.0003510800000000, 0.0006987200000000 ] - [ -0.0032606700000000, -0.0001743400000000, 0.0008427400000000 ] - [ -0.0032717300000000, -0.0001449000000000, 0.0007417900000000 ] - [ -0.0020354900000000, 0.0006625200000000, 0.0004755900000000 ] - [ -0.0038908500000000, 0.0001871300000000, 0.0009133800000000 ] - [ -0.0034188500000000, -0.0000941900000000, 0.0011630100000000 ] - [ -0.0033232300000000, -0.0000491100000000, 0.0010575400000000 ] - [ -0.0037236000000000, 0.0006364400000000, 0.0012996100000000 ] - [ -0.0030387200000000, 0.0004861300000000, 0.0008753900000000 ] - [ -0.0032652000000000, -0.0000945600000000, 0.0004094800000000 ] - [ -0.0032645900000000, 0.0000636400000000, 0.0006657400000000 ] - [ -0.0008958300000000, 0.0025813100000000, 0.0002127500000000 ] - [ -0.0013082800000000, 0.0036685200000000, 0.0002832400000000 ] - [ -0.0025520100000000, 0.0025145500000000, 0.0010076400000000 ] - [ -0.0016086600000000, 0.0031080800000000, 0.0002635100000000 ] - [ -0.0018660400000000, 0.0029778600000000, 0.0000830300000000 ] - [ -0.0016164600000000, 0.0029717700000000, 0.0000853300000000 ] - [ -0.0016502700000000, 0.0029839700000000, -0.0001337500000000 ] - [ -0.0017710700000000, 0.0029740300000000, -0.0001080700000000 ] - [ -0.0021126500000000, -0.0011875800000000, 0.0009823100000000 ] - [ -0.0019055800000000, 0.0017424700000000, 0.0017722200000000 ] - [ -0.0018103300000000, -0.0002905100000000, 0.0012137000000000 ] - [ -0.0018717500000000, -0.0003550200000000, 0.0010958700000000 ] - [ -0.0016176700000000, 0.0003011000000000, 0.0011599100000000 ] - [ -0.0018580900000000, 0.0002438700000000, 0.0011956800000000 ] - [ -0.0017852200000000, 0.0000527100000000, 0.0009647900000000 ] - [ -0.0018035300000000, 0.0000599400000000, 0.0008980500000000 ] - [ -0.0029014600000000, -0.0020472900000000, -0.0055493000000000 ] - [ -0.0017029000000000, -0.0028745000000000, -0.0000118500000000 ] - [ -0.0014321700000000, -0.0054013400000000, -0.0014828700000000 ] - [ -0.0017607200000000, -0.0031729400000000, -0.0000427800000000 ] - [ -0.0016614800000000, -0.0030583400000000, 0.0000164200000000 ] - [ -0.0018924700000000, -0.0031031200000000, -0.0004212400000000 ] - [ -0.0017488100000000, -0.0029714000000000, 0.0001021700000000 ] - [ -0.0017283600000000, -0.0029477500000000, 0.0001105900000000 ] - [ -0.0017830200000000, -0.0002864200000000, 0.0011137800000000 ] - [ -0.0016898100000000, -0.0019709100000000, 0.0019312800000000 ] - [ -0.0017850600000000, 0.0000537500000000, 0.0007671900000000 ] - [ -0.0016814300000000, 0.0008114800000000, -0.0007705600000000 ] - [ -0.0018059900000000, -0.0004382500000000, 0.0005000800000000 ] - [ -0.0017574200000000, -0.0002973900000000, 0.0011045300000000 ] - [ -0.0016607000000000, 0.0004201800000000, 0.0007831000000000 ] - [ -0.0017134400000000, 0.0000023000000000, 0.0012104600000000 ] - [ 0.0013606000000000, -0.0002080500000000, -0.0009856000000000 ] - [ 0.0003834300000000, -0.0000309600000000, -0.0013691400000000 ] - [ -0.0006433100000000, -0.0002421000000000, -0.0018628300000000 ] - [ 0.0065878800000000, -0.0009357600000000, -0.0022876700000000 ] - [ 0.0009046000000000, -0.0005561600000000, -0.0013036400000000 ] - [ 0.0010591400000000, -0.0005728200000000, -0.0012891400000000 ] - [ 0.0009873900000000, -0.0008942100000000, -0.0012319900000000 ] - [ 0.0009974600000000, -0.0008680900000000, -0.0012293400000000 ] - [ 0.0021021300000000, -0.0004002700000000, 0.0005080900000000 ] - [ 0.0005629400000000, 0.0005816500000000, -0.0013237000000000 ] - [ 0.0009058600000000, 0.0013498100000000, -0.0016144300000000 ] - [ 0.0010653400000000, 0.0008462600000000, -0.0014477100000000 ] - [ 0.0009321800000000, 0.0004766800000000, -0.0011834600000000 ] - [ 0.0012946800000000, -0.0018565800000000, -0.0032403400000000 ] - [ 0.0009827700000000, 0.0009245000000000, -0.0011680000000000 ] - [ 0.0010131900000000, 0.0018595800000000, -0.0006515200000000 ] - [ 0.0024768300000000, 0.0098743700000000, 0.0007444900000000 ] - [ 0.0009927900000000, 0.0022885500000000, 0.0023243800000000 ] - [ -0.0024459700000000, 0.0075181900000000, 0.0115008300000000 ] - [ 0.0016386000000000, 0.0023432900000000, 0.0025716600000000 ] - [ 0.0011217800000000, 0.0024605600000000, 0.0023703100000000 ] - [ 0.0014365400000000, 0.0025308300000000, 0.0026360800000000 ] - [ 0.0011681100000000, 0.0023483400000000, 0.0023055400000000 ] - [ 0.0012651300000000, 0.0023757000000000, 0.0023386700000000 ] - [ -0.0036153400000000, -0.0029046500000000, 0.0011678700000000 ] - [ 0.0021207500000000, -0.0032429300000000, 0.0019965100000000 ] - [ 0.0016322800000000, -0.0014193600000000, 0.0020766100000000 ] - [ 0.0010140300000000, -0.0017771400000000, 0.0021801300000000 ] - [ 0.0014173100000000, -0.0022690800000000, 0.0021354700000000 ] - [ 0.0007723500000000, -0.0024249100000000, 0.0023353300000000 ] - [ 0.0011077300000000, -0.0023157400000000, 0.0026761100000000 ] - [ 0.0011993400000000, -0.0022674200000000, 0.0025498600000000 ] - [ -0.0000684000000000, -0.0211017000000000, -0.0063127900000000 ] - [ 0.0019711700000000, -0.0005462600000000, -0.0046654100000000 ] - [ 0.0019273800000000, 0.0003129600000000, -0.0047573500000000 ] - [ 0.0020101800000000, -0.0003120400000000, -0.0046412800000000 ] - [ 0.0018415300000000, -0.0004481000000000, -0.0046613700000000 ] - [ 0.0020591500000000, -0.0005996700000000, -0.0047060200000000 ] - [ 0.0019326100000000, -0.0003681700000000, -0.0045973700000000 ] - [ 0.0019460600000000, -0.0002968400000000, -0.0045454600000000 ] - [ 0.0021315200000000, 0.0006533800000000, -0.0048412200000000 ] - [ 0.0016493000000000, 0.0004854000000000, -0.0046790700000000 ] - [ 0.0016655300000000, 0.0000040100000000, -0.0040346100000000 ] - [ 0.0022254800000000, 0.0002503400000000, -0.0042831300000000 ] - [ 0.0017694500000000, 0.0006546200000000, -0.0045156800000000 ] - [ 0.0019890100000000, 0.0004857700000000, -0.0046850200000000 ] - [ 0.0019079900000000, 0.0000031600000000, -0.0048795700000000 ] - [ 0.0018753000000000, 0.0002510300000000, -0.0047408200000000 ] - [ 0.0037523100000000, -0.0006234200000000, -0.0003124900000000 ] - [ 0.0014731000000000, -0.0007718100000000, -0.0001636500000000 ] - [ 0.0032336500000000, 0.0002177800000000, -0.0000428600000000 ] - [ 0.0036868900000000, 0.0001354400000000, -0.0000103000000000 ] - [ 0.0031957500000000, -0.0002298500000000, 0.0000052600000000 ] - [ 0.0033971400000000, -0.0002292300000000, -0.0000821200000000 ] - [ 0.0032494900000000, -0.0002593200000000, -0.0001904400000000 ] - [ 0.0032584400000000, -0.0002665300000000, -0.0001459900000000 ] - [ 0.0048828900000000, 0.0021617600000000, 0.0007644800000000 ] - [ 0.0030985700000000, 0.0002780300000000, -0.0001020900000000 ] - [ 0.0012010900000000, 0.0040772800000000, -0.0061774800000000 ] - [ 0.0035163100000000, 0.0001701300000000, -0.0003285700000000 ] - [ 0.0032772900000000, 0.0002738600000000, -0.0001250800000000 ] - [ 0.0034076100000000, 0.0002768300000000, -0.0003420400000000 ] - [ 0.0032638000000000, 0.0002531000000000, -0.0000308900000000 ] - [ 0.0032290100000000, 0.0003362900000000, 0.0001948800000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019360800000000, 0.0005677700000000, -0.0039909800000000 ] - [ -0.0007822200000000, -0.0012734100000000, 0.0013944400000000 ] - [ -0.0003573300000000, -0.0000625900000000, 0.0014317000000000 ] - [ -0.0006881500000000, -0.0010369500000000, 0.0016606100000000 ] - [ -0.0005250500000000, -0.0011983100000000, 0.0017439800000000 ] - [ -0.0009852800000000, -0.0013907700000000, 0.0009749600000000 ] - [ -0.0006913600000000, -0.0011242700000000, 0.0018468600000000 ] - [ -0.0006338800000000, -0.0009076000000000, 0.0019374100000000 ] - [ 0.0000428400000000, 0.0017585700000000, 0.0021704800000000 ] - [ -0.0009419200000000, 0.0012790700000000, 0.0017061400000000 ] - [ -0.0022095400000000, 0.0012088600000000, 0.0025966100000000 ] - [ 0.0001720200000000, 0.0012454900000000, 0.0022356100000000 ] - [ -0.0007171900000000, 0.0012584900000000, 0.0017542300000000 ] - [ -0.0004435700000000, 0.0012231100000000, 0.0017767700000000 ] - [ -0.0007044500000000, 0.0011032500000000, 0.0017202700000000 ] - [ -0.0006621500000000, 0.0011456100000000, 0.0017634900000000 ] - [ -0.0022699100000000, -0.0000747800000000, 0.0019567500000000 ] - [ -0.0032231600000000, -0.0000996000000000, 0.0009034200000000 ] - [ -0.0113651200000000, -0.0088100400000000, -0.0038709100000000 ] - [ -0.0033070200000000, -0.0003643500000000, 0.0007536100000000 ] - [ -0.0032787400000000, -0.0001677500000000, 0.0008470900000000 ] - [ -0.0033290300000000, -0.0001007000000000, 0.0009576700000000 ] - [ -0.0032914500000000, -0.0002771100000000, 0.0008118200000000 ] - [ -0.0032811800000000, -0.0003057600000000, 0.0009077100000000 ] - [ -0.0045198000000000, -0.0002102400000000, 0.0011816300000000 ] - [ -0.0026573800000000, 0.0002637600000000, 0.0007417300000000 ] - [ -0.0031383000000000, 0.0005420900000000, 0.0004977300000000 ] - [ -0.0032284300000000, 0.0005012700000000, 0.0006021000000000 ] - [ -0.0028289800000000, -0.0001835900000000, 0.0003581700000000 ] - [ -0.0035147500000000, -0.0000337900000000, 0.0007780600000000 ] - [ -0.0032882400000000, 0.0005456000000000, 0.0012419700000000 ] - [ -0.0032888000000000, 0.0003868300000000, 0.0009881800000000 ] - [ -0.0025843700000000, 0.0034093300000000, -0.0001118700000000 ] - [ -0.0021728500000000, 0.0023140600000000, -0.0001887400000000 ] - [ -0.0009417000000000, 0.0034795600000000, -0.0009003200000000 ] - [ -0.0018904300000000, 0.0029039900000000, -0.0001703800000000 ] - [ -0.0016176100000000, 0.0030166800000000, 0.0000119600000000 ] - [ -0.0018691100000000, 0.0030240500000000, 0.0000116100000000 ] - [ -0.0018329900000000, 0.0030111600000000, 0.0002292600000000 ] - [ -0.0017138700000000, 0.0030221400000000, 0.0002033300000000 ] - [ -0.0013142900000000, 0.0014278000000000, 0.0011478500000000 ] - [ -0.0016367900000000, -0.0013875900000000, 0.0004002400000000 ] - [ -0.0017427200000000, 0.0006342700000000, 0.0009560600000000 ] - [ -0.0016884100000000, 0.0006935400000000, 0.0010767300000000 ] - [ -0.0019399400000000, 0.0000402900000000, 0.0010103200000000 ] - [ -0.0017000400000000, 0.0000982800000000, 0.0009764600000000 ] - [ -0.0017728600000000, 0.0002890400000000, 0.0012047000000000 ] - [ -0.0017531300000000, 0.0002805800000000, 0.0012716800000000 ] - [ -0.0005714300000000, -0.0039549700000000, 0.0057750100000000 ] - [ -0.0017810200000000, -0.0031228700000000, 0.0001126400000000 ] - [ -0.0020454300000000, -0.0006175700000000, 0.0015643700000000 ] - [ -0.0017248500000000, -0.0028211900000000, 0.0001406300000000 ] - [ -0.0018234300000000, -0.0029397200000000, 0.0000796500000000 ] - [ -0.0015939400000000, -0.0028983600000000, 0.0005123800000000 ] - [ -0.0017355600000000, -0.0030242200000000, -0.0000036100000000 ] - [ -0.0017552000000000, -0.0030444100000000, -0.0000124900000000 ] - [ -0.0017733500000000, -0.0000577000000000, 0.0010589400000000 ] - [ -0.0018671700000000, 0.0016173500000000, 0.0002449100000000 ] - [ -0.0017728800000000, -0.0003942100000000, 0.0014033900000000 ] - [ -0.0018694100000000, -0.0011428000000000, 0.0029291700000000 ] - [ -0.0017501800000000, 0.0000894000000000, 0.0016751000000000 ] - [ -0.0017996900000000, -0.0000461500000000, 0.0010626000000000 ] - [ -0.0018920100000000, -0.0007576200000000, 0.0013710600000000 ] - [ -0.0018442000000000, -0.0003416100000000, 0.0009591400000000 ] - [ 0.0006334200000000, -0.0012117400000000, -0.0016285800000000 ] - [ 0.0016208700000000, -0.0013833900000000, -0.0012503600000000 ] - [ 0.0026548700000000, -0.0011982400000000, -0.0007595200000000 ] - [ -0.0045338900000000, -0.0004908800000000, -0.0003390100000000 ] - [ 0.0010953200000000, -0.0008626200000000, -0.0013112800000000 ] - [ 0.0009406700000000, -0.0008457700000000, -0.0013263200000000 ] - [ 0.0010121500000000, -0.0005256100000000, -0.0013822800000000 ] - [ 0.0010027000000000, -0.0005520700000000, -0.0013856600000000 ] - [ -0.0000852600000000, 0.0018104700000000, -0.0031070200000000 ] - [ 0.0014394200000000, 0.0008302500000000, -0.0012868900000000 ] - [ 0.0010919000000000, 0.0000658000000000, -0.0010086900000000 ] - [ 0.0009369400000000, 0.0005701500000000, -0.0011684500000000 ] - [ 0.0010698400000000, 0.0009363700000000, -0.0014329900000000 ] - [ 0.0007029800000000, 0.0032684300000000, 0.0006118800000000 ] - [ 0.0010180900000000, 0.0004918500000000, -0.0014465000000000 ] - [ 0.0009860500000000, -0.0004368100000000, -0.0019554700000000 ] - [ -0.0000702200000000, -0.0051917300000000, 0.0040833800000000 ] - [ 0.0014100100000000, 0.0024421900000000, 0.0024360100000000 ] - [ 0.0048003900000000, -0.0027360700000000, -0.0066340600000000 ] - [ 0.0007717900000000, 0.0023791700000000, 0.0021890800000000 ] - [ 0.0012796900000000, 0.0022665200000000, 0.0023928700000000 ] - [ 0.0009650100000000, 0.0022017300000000, 0.0021269500000000 ] - [ 0.0012319900000000, 0.0023774600000000, 0.0024585100000000 ] - [ 0.0011377400000000, 0.0023464300000000, 0.0024303800000000 ] - [ 0.0059664100000000, -0.0018143400000000, 0.0036057900000000 ] - [ 0.0002590500000000, -0.0014473500000000, 0.0027952400000000 ] - [ 0.0007788500000000, -0.0033034100000000, 0.0026828600000000 ] - [ 0.0013830200000000, -0.0029581400000000, 0.0025813600000000 ] - [ 0.0009844700000000, -0.0024568700000000, 0.0026274900000000 ] - [ 0.0016296900000000, -0.0023032900000000, 0.0024294300000000 ] - [ 0.0012923700000000, -0.0024134700000000, 0.0020910900000000 ] - [ 0.0012023500000000, -0.0024606800000000, 0.0022156100000000 ] - [ 0.0034742200000000, 0.0197603800000000, -0.0031895000000000 ] - [ 0.0018984400000000, -0.0002859500000000, -0.0046154300000000 ] - [ 0.0019426500000000, -0.0011432000000000, -0.0045242100000000 ] - [ 0.0018666300000000, -0.0005193300000000, -0.0046387800000000 ] - [ 0.0020312400000000, -0.0003842000000000, -0.0046173200000000 ] - [ 0.0018154600000000, -0.0002328300000000, -0.0045697500000000 ] - [ 0.0019404000000000, -0.0004618200000000, -0.0046791300000000 ] - [ 0.0019257100000000, -0.0005335600000000, -0.0047294500000000 ] - [ 0.0017396700000000, 0.0001795300000000, -0.0044361100000000 ] - [ 0.0022246000000000, 0.0003476400000000, -0.0046003800000000 ] - [ 0.0022068700000000, 0.0008253800000000, -0.0052401900000000 ] - [ 0.0016489500000000, 0.0005809400000000, -0.0049926400000000 ] - [ 0.0021043100000000, 0.0001798100000000, -0.0047611400000000 ] - [ 0.0018839500000000, 0.0003482300000000, -0.0045942800000000 ] - [ 0.0019611700000000, 0.0008250400000000, -0.0043997200000000 ] - [ 0.0020000800000000, 0.0005808600000000, -0.0045360200000000 ] - [ 0.0028488900000000, 0.0001427400000000, 0.0000232400000000 ] - [ 0.0051234700000000, 0.0002840500000000, -0.0001155600000000 ] - [ 0.0033687500000000, -0.0007063500000000, -0.0002305900000000 ] - [ 0.0029205200000000, -0.0006204200000000, -0.0002632900000000 ] - [ 0.0034062800000000, -0.0002588000000000, -0.0002777400000000 ] - [ 0.0032082300000000, -0.0002596000000000, -0.0001918700000000 ] - [ 0.0033529800000000, -0.0002307200000000, -0.0000844000000000 ] - [ 0.0033425000000000, -0.0002250200000000, -0.0001311400000000 ] - [ 0.0017193200000000, -0.0017879600000000, -0.0011251400000000 ] - [ 0.0035035700000000, 0.0002141500000000, -0.0001720400000000 ] - [ 0.0053809300000000, -0.0033592500000000, 0.0057142100000000 ] - [ 0.0030895900000000, 0.0003194400000000, 0.0000510900000000 ] - [ 0.0033261200000000, 0.0002157400000000, -0.0001485800000000 ] - [ 0.0031965700000000, 0.0002140800000000, 0.0000681200000000 ] - [ 0.0033383100000000, 0.0002359600000000, -0.0002436400000000 ] - [ 0.0033732400000000, 0.0001521000000000, -0.0004645600000000 ]- atom: 97 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ -0.0135010300000000, 0.0043560700000000, 0.0234267200000000 ] - [ 0.0010385600000000, -0.0008439000000000, 0.0032148400000000 ] - [ -0.0004933200000000, -0.0009610700000000, 0.0019582000000000 ] - [ -0.0004873100000000, -0.0012147600000000, 0.0019842000000000 ] - [ -0.0003788100000000, -0.0011555200000000, 0.0013490400000000 ] - [ -0.0009825800000000, -0.0011881000000000, 0.0006831600000000 ] - [ -0.0005880700000000, -0.0011958000000000, 0.0015255600000000 ] - [ -0.0007224800000000, -0.0011387900000000, 0.0013791300000000 ] - [ -0.0002146400000000, 0.0025024400000000, 0.0020536400000000 ] - [ -0.0004339400000000, 0.0012384400000000, 0.0022537600000000 ] - [ -0.0016768500000000, 0.0010068500000000, 0.0018476500000000 ] - [ -0.0002102600000000, 0.0013762500000000, 0.0021537400000000 ] - [ -0.0003254900000000, 0.0010487100000000, 0.0014018700000000 ] - [ -0.0011474600000000, 0.0010632900000000, 0.0015150100000000 ] - [ -0.0004185100000000, 0.0012686600000000, 0.0014686300000000 ] - [ -0.0009765500000000, 0.0012026300000000, 0.0014251500000000 ] - [ -0.0040312400000000, 0.0007581400000000, 0.0025488100000000 ] - [ -0.0028268900000000, -0.0001343500000000, 0.0012115200000000 ] - [ -0.0035999200000000, -0.0016042900000000, -0.0003764100000000 ] - [ -0.0022005200000000, -0.0006435500000000, 0.0008803000000000 ] - [ -0.0031631100000000, -0.0002870700000000, 0.0004527700000000 ] - [ -0.0031876600000000, -0.0004824300000000, 0.0001327400000000 ] - [ -0.0032079000000000, -0.0002434900000000, 0.0005505900000000 ] - [ -0.0032436300000000, -0.0001937100000000, 0.0002722200000000 ] - [ 0.0000100900000000, 0.0010407400000000, -0.0004766200000000 ] - [ -0.0046891700000000, 0.0003538900000000, 0.0027070100000000 ] - [ -0.0030181300000000, 0.0001259800000000, 0.0009023700000000 ] - [ -0.0036040500000000, 0.0000727800000000, 0.0011695000000000 ] - [ -0.0025557800000000, 0.0002750900000000, -0.0002370400000000 ] - [ -0.0033352300000000, 0.0002122000000000, 0.0005967200000000 ] - [ -0.0032041700000000, 0.0003390300000000, 0.0004565500000000 ] - [ -0.0033093900000000, 0.0002626800000000, 0.0005661500000000 ] - [ 0.0006547200000000, 0.0007963300000000, 0.0009721300000000 ] - [ -0.0019995200000000, 0.0042991000000000, 0.0012824700000000 ] - [ -0.0014786900000000, 0.0034429800000000, 0.0002560700000000 ] - [ -0.0019248200000000, 0.0022161700000000, 0.0007513900000000 ] - [ -0.0016979400000000, 0.0031946100000000, -0.0003867600000000 ] - [ -0.0018088600000000, 0.0030528800000000, -0.0002530100000000 ] - [ -0.0017243800000000, 0.0030215200000000, -0.0002727000000000 ] - [ -0.0017597600000000, 0.0030199500000000, -0.0002022200000000 ] - [ -0.0172746100000000, 0.0008377600000000, -0.0021102500000000 ] - [ 0.0001792900000000, 0.0007439000000000, 0.0038150400000000 ] - [ -0.0018857100000000, 0.0003308800000000, 0.0014794200000000 ] - [ -0.0017212500000000, 0.0001238200000000, 0.0016624900000000 ] - [ -0.0018039200000000, 0.0000638100000000, 0.0005149300000000 ] - [ -0.0019082900000000, 0.0000831700000000, 0.0004200500000000 ] - [ -0.0017561600000000, 0.0000641400000000, 0.0007102400000000 ] - [ -0.0018506900000000, 0.0000936000000000, 0.0007423100000000 ] - [ 0.0034830200000000, -0.0073389300000000, 0.0099934800000000 ] - [ -0.0009020400000000, -0.0028259600000000, 0.0001471000000000 ] - [ -0.0020169200000000, -0.0031140200000000, 0.0002933700000000 ] - [ -0.0015972700000000, -0.0030787000000000, 0.0000468900000000 ] - [ -0.0013850400000000, -0.0031268000000000, -0.0001696300000000 ] - [ -0.0022072400000000, -0.0035860900000000, -0.0017731700000000 ] - [ -0.0016597900000000, -0.0029494000000000, -0.0000394900000000 ] - [ -0.0018093600000000, -0.0027883200000000, -0.0002818000000000 ] - [ -0.0015861900000000, -0.0000936500000000, 0.0010676300000000 ] - [ -0.0021451500000000, 0.0011308000000000, 0.0004949600000000 ] - [ -0.0015003200000000, -0.0002792400000000, 0.0010407900000000 ] - [ -0.0020056400000000, -0.0008254800000000, 0.0010135400000000 ] - [ -0.0020636600000000, -0.0008501900000000, 0.0002273500000000 ] - [ -0.0014618200000000, -0.0002529100000000, 0.0009591900000000 ] - [ -0.0022782400000000, 0.0011133500000000, 0.0004323500000000 ] - [ -0.0014135700000000, 0.0000637800000000, 0.0009628500000000 ] - [ 0.0006009000000000, -0.0013936100000000, -0.0019975000000000 ] - [ 0.0012955400000000, -0.0000722600000000, -0.0027264900000000 ] - [ -0.0007756900000000, 0.0036955600000000, -0.0012818000000000 ] - [ 0.0000602400000000, -0.0024474900000000, -0.0023770000000000 ] - [ 0.0008998500000000, -0.0006635400000000, -0.0008358500000000 ] - [ 0.0010250300000000, -0.0007231800000000, -0.0008859500000000 ] - [ 0.0009275300000000, -0.0007683700000000, -0.0008890000000000 ] - [ 0.0010417700000000, -0.0006814600000000, -0.0009439700000000 ] - [ 0.0055186800000000, -0.0016095800000000, 0.0056891000000000 ] - [ -0.0006070300000000, 0.0007858200000000, -0.0013892800000000 ] - [ 0.0013336700000000, 0.0010756100000000, -0.0013473500000000 ] - [ 0.0007086700000000, 0.0008060200000000, -0.0013716500000000 ] - [ 0.0007611800000000, 0.0007458000000000, -0.0010482300000000 ] - [ 0.0009500300000000, 0.0021892200000000, 0.0020174400000000 ] - [ 0.0009614700000000, 0.0006613800000000, -0.0011896800000000 ] - [ 0.0010315600000000, 0.0003131500000000, -0.0010778600000000 ] - [ 0.0017030000000000, -0.0051476900000000, 0.0020377300000000 ] - [ 0.0007527500000000, 0.0019602500000000, 0.0021225800000000 ] - [ 0.0026292800000000, 0.0031292300000000, 0.0014001900000000 ] - [ 0.0007245200000000, 0.0025238500000000, 0.0024493000000000 ] - [ 0.0008006500000000, 0.0025560200000000, 0.0026357400000000 ] - [ 0.0018628600000000, 0.0031878100000000, 0.0034442700000000 ] - [ 0.0009216700000000, 0.0022803700000000, 0.0026869500000000 ] - [ 0.0015836300000000, 0.0020577900000000, 0.0035517500000000 ] - [ -0.0147752500000000, -0.0001557100000000, 0.0018716900000000 ] - [ -0.0011596800000000, -0.0056136900000000, -0.0059442600000000 ] - [ 0.0010621700000000, -0.0026798600000000, 0.0019705800000000 ] - [ 0.0012152500000000, -0.0020936000000000, 0.0018899600000000 ] - [ 0.0008477600000000, -0.0026450000000000, 0.0035437800000000 ] - [ 0.0015924900000000, -0.0022967300000000, 0.0029697400000000 ] - [ 0.0010973900000000, -0.0023125100000000, 0.0028875900000000 ] - [ 0.0012611900000000, -0.0023278400000000, 0.0028072000000000 ] - [ 0.0327681000000000, -0.0002272600000000, -0.0395539600000000 ] - [ 0.0006707200000000, -0.0004559400000000, -0.0049508200000000 ] - [ 0.0021111900000000, -0.0005029000000000, -0.0050393800000000 ] - [ 0.0018194700000000, -0.0004610000000000, -0.0048047600000000 ] - [ 0.0017972100000000, -0.0003739000000000, -0.0043692600000000 ] - [ 0.0021079600000000, -0.0005432800000000, -0.0039283000000000 ] - [ 0.0018850200000000, -0.0003819300000000, -0.0044813100000000 ] - [ 0.0020073500000000, -0.0003498500000000, -0.0043252800000000 ] - [ 0.0016141400000000, 0.0002141900000000, -0.0041572400000000 ] - [ 0.0023162300000000, 0.0004826200000000, -0.0045851000000000 ] - [ 0.0016498200000000, 0.0005899300000000, -0.0045175900000000 ] - [ 0.0021598200000000, 0.0004576400000000, -0.0046200300000000 ] - [ 0.0016195900000000, 0.0006957000000000, -0.0041554800000000 ] - [ 0.0018661100000000, 0.0002689100000000, -0.0049389600000000 ] - [ 0.0017389700000000, -0.0002237400000000, -0.0044456400000000 ] - [ 0.0018240100000000, 0.0003146800000000, -0.0048819300000000 ] - [ 0.0019749200000000, -0.0010565300000000, 0.0026341400000000 ] - [ 0.0054991000000000, 0.0001939500000000, -0.0007089100000000 ] - [ 0.0032640800000000, -0.0000731000000000, -0.0001440400000000 ] - [ 0.0035201600000000, -0.0001294000000000, -0.0003156900000000 ] - [ 0.0030170100000000, -0.0001158900000000, 0.0006833600000000 ] - [ 0.0032737000000000, -0.0003582600000000, 0.0000048900000000 ] - [ 0.0031926700000000, -0.0002666900000000, 0.0000572700000000 ] - [ 0.0032926400000000, -0.0003236800000000, -0.0000824300000000 ] - [ 0.0057377700000000, 0.0047243100000000, -0.0006265300000000 ] - [ 0.0023182700000000, 0.0003477500000000, -0.0002520900000000 ] - [ 0.0038865600000000, -0.0017167700000000, 0.0007454400000000 ] - [ 0.0029062700000000, 0.0003212200000000, -0.0004734300000000 ] - [ 0.0033211400000000, 0.0001708700000000, 0.0000585500000000 ] - [ 0.0033315200000000, 0.0001543700000000, 0.0003865500000000 ] - [ 0.0033098600000000, 0.0002290300000000, 0.0000632100000000 ] - [ 0.0033407700000000, 0.0002592500000000, 0.0002605500000000 ]- atom: 97 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ 0.0130397000000000, -0.0072241300000000, -0.0213261100000000 ] - [ -0.0023181600000000, -0.0015043600000000, 0.0002756200000000 ] - [ -0.0007899500000000, -0.0013822500000000, 0.0015225800000000 ] - [ -0.0007989800000000, -0.0011319200000000, 0.0014983800000000 ] - [ -0.0009042500000000, -0.0011919800000000, 0.0021319200000000 ] - [ -0.0003054700000000, -0.0011618200000000, 0.0027966400000000 ] - [ -0.0006997300000000, -0.0011519100000000, 0.0019570100000000 ] - [ -0.0005646000000000, -0.0012092700000000, 0.0021080500000000 ] - [ -0.0010667200000000, -0.0001537200000000, 0.0014422000000000 ] - [ -0.0008487000000000, 0.0011129100000000, 0.0012268700000000 ] - [ 0.0003711800000000, 0.0013536000000000, 0.0016447100000000 ] - [ -0.0010700600000000, 0.0009717100000000, 0.0013301700000000 ] - [ -0.0009616800000000, 0.0013012800000000, 0.0020850300000000 ] - [ -0.0001364000000000, 0.0012856500000000, 0.0019693400000000 ] - [ -0.0008675600000000, 0.0010796600000000, 0.0020139800000000 ] - [ -0.0003078000000000, 0.0011467500000000, 0.0020563100000000 ] - [ -0.0025228100000000, -0.0012104100000000, -0.0008810600000000 ] - [ -0.0037246600000000, -0.0003156400000000, 0.0004431900000000 ] - [ -0.0030152500000000, 0.0010931200000000, 0.0020701700000000 ] - [ -0.0043438700000000, 0.0001869000000000, 0.0007766700000000 ] - [ -0.0033850500000000, -0.0001654500000000, 0.0012024500000000 ] - [ -0.0033646100000000, 0.0000313900000000, 0.0015274500000000 ] - [ -0.0033427100000000, -0.0002098000000000, 0.0011027500000000 ] - [ -0.0033061300000000, -0.0002596900000000, 0.0013764000000000 ] - [ -0.0065775400000000, -0.0005913300000000, 0.0021341700000000 ] - [ -0.0018618500000000, 0.0000926600000000, -0.0010703700000000 ] - [ -0.0035337600000000, 0.0003298500000000, 0.0007507600000000 ] - [ -0.0029465800000000, 0.0003826900000000, 0.0004845200000000 ] - [ -0.0039867000000000, 0.0001788700000000, 0.0018948600000000 ] - [ -0.0032120200000000, 0.0002414300000000, 0.0010578900000000 ] - [ -0.0033477000000000, 0.0001167600000000, 0.0012001200000000 ] - [ -0.0032385400000000, 0.0001922200000000, 0.0010876200000000 ] - [ -0.0041587900000000, 0.0052117100000000, -0.0008784700000000 ] - [ -0.0014869700000000, 0.0017007100000000, -0.0011793700000000 ] - [ -0.0020012300000000, 0.0025465700000000, -0.0001595100000000 ] - [ -0.0015639900000000, 0.0037750800000000, -0.0006507100000000 ] - [ -0.0017859900000000, 0.0027969700000000, 0.0004874700000000 ] - [ -0.0016757400000000, 0.0029398700000000, 0.0003525300000000 ] - [ -0.0017605300000000, 0.0029685200000000, 0.0003718600000000 ] - [ -0.0017242300000000, 0.0029715500000000, 0.0003025100000000 ] - [ 0.0133158800000000, -0.0004399100000000, 0.0040415900000000 ] - [ -0.0037135000000000, -0.0004065600000000, -0.0016592500000000 ] - [ -0.0016705000000000, 0.0000170400000000, 0.0006947600000000 ] - [ -0.0018346000000000, 0.0002255200000000, 0.0005135800000000 ] - [ -0.0017541300000000, 0.0002823900000000, 0.0016618400000000 ] - [ -0.0016493000000000, 0.0002608000000000, 0.0017582200000000 ] - [ -0.0018005800000000, 0.0002819300000000, 0.0014679200000000 ] - [ -0.0017057400000000, 0.0002554300000000, 0.0014370900000000 ] - [ -0.0067347100000000, 0.0012380400000000, -0.0097022600000000 ] - [ -0.0025711200000000, -0.0031631300000000, -0.0000459700000000 ] - [ -0.0014702700000000, -0.0028688300000000, -0.0001867800000000 ] - [ -0.0018865400000000, -0.0029090000000000, 0.0000533700000000 ] - [ -0.0021011700000000, -0.0028625800000000, 0.0002721300000000 ] - [ -0.0012760500000000, -0.0024011900000000, 0.0018854400000000 ] - [ -0.0018241400000000, -0.0030410000000000, 0.0001394600000000 ] - [ -0.0016730600000000, -0.0032007300000000, 0.0003811600000000 ] - [ -0.0019693700000000, -0.0002514300000000, 0.0011085700000000 ] - [ -0.0014142300000000, -0.0014593400000000, 0.0016800500000000 ] - [ -0.0020538500000000, -0.0000682900000000, 0.0011360200000000 ] - [ -0.0015528900000000, 0.0004739600000000, 0.0011828100000000 ] - [ -0.0014914200000000, 0.0005100700000000, 0.0019589300000000 ] - [ -0.0020961100000000, -0.0000910200000000, 0.0012187300000000 ] - [ -0.0012715500000000, -0.0014776500000000, 0.0017352800000000 ] - [ -0.0021451700000000, -0.0004124800000000, 0.0012135600000000 ] - [ 0.0013964800000000, -0.0000316000000000, -0.0006214600000000 ] - [ 0.0007001600000000, -0.0013529900000000, 0.0001202000000000 ] - [ 0.0027514900000000, -0.0050794900000000, -0.0013421300000000 ] - [ 0.0019219000000000, 0.0010355100000000, -0.0002314200000000 ] - [ 0.0011013200000000, -0.0007569700000000, -0.0017811800000000 ] - [ 0.0009740900000000, -0.0006981700000000, -0.0017305000000000 ] - [ 0.0010731100000000, -0.0006499000000000, -0.0017266100000000 ] - [ 0.0009586900000000, -0.0007354900000000, -0.0016702100000000 ] - [ -0.0035592700000000, 0.0030503400000000, -0.0083988000000000 ] - [ 0.0026143500000000, 0.0006343000000000, -0.0012286000000000 ] - [ 0.0006661600000000, 0.0003342900000000, -0.0012646200000000 ] - [ 0.0012933000000000, 0.0006075400000000, -0.0012429000000000 ] - [ 0.0012365500000000, 0.0006719200000000, -0.0015623400000000 ] - [ 0.0010535100000000, -0.0007583300000000, -0.0046002400000000 ] - [ 0.0010383700000000, 0.0007525800000000, -0.0014242000000000 ] - [ 0.0009679600000000, 0.0010954600000000, -0.0015398500000000 ] - [ 0.0007088800000000, 0.0098179500000000, 0.0027153700000000 ] - [ 0.0016437800000000, 0.0027606900000000, 0.0026399100000000 ] - [ -0.0002052500000000, 0.0016007400000000, 0.0033462100000000 ] - [ 0.0016711700000000, 0.0022059900000000, 0.0023106700000000 ] - [ 0.0016000600000000, 0.0021685000000000, 0.0021254000000000 ] - [ 0.0005331900000000, 0.0015319600000000, 0.0013130500000000 ] - [ 0.0014778300000000, 0.0024470900000000, 0.0020752500000000 ] - [ 0.0008128100000000, 0.0026688500000000, 0.0012090500000000 ] - [ 0.0173782200000000, -0.0046190100000000, 0.0028479600000000 ] - [ 0.0035648600000000, 0.0008849100000000, 0.0106824300000000 ] - [ 0.0013334000000000, -0.0020501300000000, 0.0027947600000000 ] - [ 0.0011845100000000, -0.0026360000000000, 0.0028748400000000 ] - [ 0.0015503000000000, -0.0020851500000000, 0.0012214400000000 ] - [ 0.0008098900000000, -0.0024311800000000, 0.0017912300000000 ] - [ 0.0013028400000000, -0.0024135000000000, 0.0018729700000000 ] - [ 0.0011411500000000, -0.0023991400000000, 0.0019539600000000 ] - [ -0.0295567900000000, 0.0000412000000000, 0.0316468600000000 ] - [ 0.0031931500000000, -0.0003719900000000, -0.0043324100000000 ] - [ 0.0017584900000000, -0.0003316500000000, -0.0042407600000000 ] - [ 0.0020519200000000, -0.0003700300000000, -0.0044744500000000 ] - [ 0.0020747200000000, -0.0004546500000000, -0.0049091000000000 ] - [ 0.0017631600000000, -0.0002855400000000, -0.0053498300000000 ] - [ 0.0019846500000000, -0.0004493700000000, -0.0047999600000000 ] - [ 0.0018623100000000, -0.0004811500000000, -0.0049559600000000 ] - [ 0.0022543700000000, 0.0006144500000000, -0.0051214200000000 ] - [ 0.0015543900000000, 0.0003471400000000, -0.0046923800000000 ] - [ 0.0022206200000000, 0.0002450100000000, -0.0047633200000000 ] - [ 0.0017102800000000, 0.0003745700000000, -0.0046591600000000 ] - [ 0.0022528600000000, 0.0001343700000000, -0.0051270800000000 ] - [ 0.0020068900000000, 0.0005627900000000, -0.0043396500000000 ] - [ 0.0021293900000000, 0.0010592200000000, -0.0048325700000000 ] - [ 0.0020479700000000, 0.0005169400000000, -0.0043945600000000 ] - [ 0.0046098600000000, 0.0005552000000000, -0.0028828100000000 ] - [ 0.0010980100000000, -0.0006882800000000, 0.0004404000000000 ] - [ 0.0033393000000000, -0.0004187900000000, -0.0001291500000000 ] - [ 0.0030806700000000, -0.0003625200000000, 0.0000422600000000 ] - [ 0.0035881400000000, -0.0003742500000000, -0.0009587600000000 ] - [ 0.0033341900000000, -0.0001268700000000, -0.0002768400000000 ] - [ 0.0034119900000000, -0.0002242000000000, -0.0003318000000000 ] - [ 0.0033110500000000, -0.0001669900000000, -0.0001920200000000 ] - [ 0.0008528000000000, -0.0042815400000000, 0.0003321000000000 ] - [ 0.0042872400000000, 0.0001422100000000, -0.0000221600000000 ] - [ 0.0027140200000000, 0.0022654000000000, -0.0010203800000000 ] - [ 0.0036951000000000, 0.0001721000000000, 0.0001999900000000 ] - [ 0.0032818900000000, 0.0003206100000000, -0.0003332700000000 ] - [ 0.0032709900000000, 0.0003366300000000, -0.0006617200000000 ] - [ 0.0032942500000000, 0.0002623900000000, -0.0003356700000000 ] - [ 0.0032669000000000, 0.0002292500000000, -0.0005369300000000 ]- atom: 113 displacement: [ 0.0099999505229950, 0.0000000000000000, 0.0000314569173935 ] forces: - [ -0.0015334900000000, -0.0009996100000000, 0.0020499500000000 ] - [ 0.0006719900000000, -0.0009935200000000, 0.0012886900000000 ] - [ -0.0008761400000000, -0.0011868300000000, 0.0016479800000000 ] - [ -0.0002349400000000, -0.0012634700000000, 0.0014734000000000 ] - [ 0.0018251100000000, -0.0008844000000000, 0.0026181700000000 ] - [ -0.0020095600000000, -0.0010661900000000, 0.0013253100000000 ] - [ -0.0001600500000000, -0.0013074900000000, 0.0021383200000000 ] - [ -0.0009868900000000, -0.0011261600000000, 0.0017116100000000 ] - [ 0.0007700700000000, -0.0022700700000000, 0.0001787300000000 ] - [ -0.0038469400000000, -0.0010245900000000, 0.0010734100000000 ] - [ -0.0002915200000000, 0.0010879300000000, 0.0014362400000000 ] - [ -0.0010312800000000, 0.0013848400000000, 0.0016258800000000 ] - [ -0.0006332500000000, 0.0012036800000000, 0.0017254400000000 ] - [ -0.0006983500000000, 0.0012447400000000, 0.0015973800000000 ] - [ -0.0006519800000000, 0.0011788900000000, 0.0017230500000000 ] - [ -0.0007316900000000, 0.0010826600000000, 0.0017112000000000 ] - [ -0.0046256800000000, 0.0003422400000000, 0.0015200200000000 ] - [ -0.0020508600000000, -0.0022659600000000, -0.0007329000000000 ] - [ -0.0036946300000000, -0.0005478800000000, 0.0008469500000000 ] - [ -0.0026778000000000, 0.0006699600000000, 0.0003217600000000 ] - [ -0.0030520900000000, -0.0002108900000000, 0.0008824700000000 ] - [ -0.0034492300000000, -0.0001478800000000, 0.0008105300000000 ] - [ -0.0030679900000000, -0.0002646100000000, 0.0008867700000000 ] - [ -0.0034297000000000, -0.0002901600000000, 0.0007613800000000 ] - [ -0.0035282500000000, 0.0001655600000000, 0.0005257600000000 ] - [ -0.0031019900000000, 0.0003833400000000, 0.0021191600000000 ] - [ -0.0033455700000000, 0.0002224200000000, 0.0005706000000000 ] - [ -0.0032254900000000, 0.0002361400000000, 0.0007569400000000 ] - [ 0.0004663700000000, 0.0018383300000000, 0.0094511500000000 ] - [ -0.0049544100000000, 0.0003970800000000, 0.0021860600000000 ] - [ -0.0030138400000000, 0.0003649000000000, 0.0007865400000000 ] - [ -0.0036015300000000, 0.0001049900000000, 0.0012291600000000 ] - [ -0.0021894400000000, 0.0030457400000000, -0.0003081100000000 ] - [ -0.0012340300000000, 0.0034566300000000, 0.0008222600000000 ] - [ -0.0019768500000000, 0.0030105600000000, -0.0001353200000000 ] - [ -0.0014636300000000, 0.0025249300000000, 0.0001697200000000 ] - [ -0.0011745100000000, 0.0039523200000000, -0.0009180000000000 ] - [ -0.0022043300000000, 0.0029413800000000, 0.0002869500000000 ] - [ -0.0014730300000000, 0.0025665900000000, -0.0000138400000000 ] - [ -0.0019983300000000, 0.0030229600000000, 0.0002173300000000 ] - [ -0.0036708700000000, -0.0000875800000000, 0.0014990500000000 ] - [ -0.0028060000000000, 0.0002129800000000, 0.0005121800000000 ] - [ -0.0013826200000000, 0.0003967800000000, 0.0011517000000000 ] - [ -0.0021101100000000, -0.0000149600000000, 0.0007214300000000 ] - [ -0.0021221200000000, 0.0001114700000000, 0.0014425400000000 ] - [ -0.0010744300000000, 0.0000876200000000, -0.0006906600000000 ] - [ -0.0019048300000000, 0.0001939400000000, 0.0012661900000000 ] - [ -0.0016552100000000, 0.0002536700000000, 0.0010995400000000 ] - [ -0.0025460300000000, -0.0033750700000000, 0.0004330100000000 ] - [ 0.0139392200000000, -0.0030436800000000, 0.0005636700000000 ] - [ -0.0018795900000000, -0.0032163600000000, 0.0001512800000000 ] - [ -0.0015715100000000, -0.0028274100000000, 0.0000770500000000 ] - [ -0.0015915400000000, -0.0029788400000000, 0.0000480200000000 ] - [ -0.0019034400000000, -0.0029236400000000, 0.0000751400000000 ] - [ -0.0016770600000000, -0.0029954200000000, 0.0000270700000000 ] - [ -0.0018191100000000, -0.0030640100000000, -0.0000125800000000 ] - [ -0.0006067800000000, -0.0025953900000000, 0.0024585200000000 ] - [ -0.0030180900000000, 0.0005598400000000, 0.0004785600000000 ] - [ -0.0012168400000000, 0.0008107400000000, 0.0015830800000000 ] - [ -0.0024827000000000, -0.0009500400000000, 0.0013389500000000 ] - [ -0.0018973700000000, -0.0001027600000000, 0.0009944200000000 ] - [ -0.0016818800000000, -0.0001117500000000, 0.0010428400000000 ] - [ -0.0019024000000000, -0.0002366600000000, 0.0010926800000000 ] - [ -0.0016710200000000, -0.0001682000000000, 0.0009667900000000 ] - [ -0.0018332100000000, -0.0022732800000000, -0.0028689700000000 ] - [ 0.0022216400000000, -0.0004922900000000, -0.0005728700000000 ] - [ -0.0007334300000000, 0.0008837100000000, -0.0008330900000000 ] - [ 0.0017207500000000, -0.0009589400000000, -0.0012000900000000 ] - [ 0.0012265300000000, -0.0006950500000000, -0.0014474100000000 ] - [ 0.0007015400000000, -0.0009840400000000, -0.0009209600000000 ] - [ 0.0012041200000000, -0.0006752900000000, -0.0014574600000000 ] - [ 0.0006770400000000, -0.0003026900000000, -0.0010852400000000 ] - [ 0.0012251400000000, 0.0007749400000000, -0.0015087100000000 ] - [ 0.0010116900000000, 0.0007189900000000, -0.0010770700000000 ] - [ 0.0010861600000000, 0.0006689700000000, -0.0012396500000000 ] - [ 0.0009829700000000, 0.0006820900000000, -0.0011295200000000 ] - [ 0.0040279500000000, -0.0034656800000000, -0.0087981500000000 ] - [ 0.0059901000000000, 0.0024367200000000, 0.0000814000000000 ] - [ 0.0010613100000000, 0.0013740300000000, -0.0017210000000000 ] - [ 0.0010916400000000, 0.0002683100000000, -0.0011855500000000 ] - [ 0.0077495600000000, -0.0014742900000000, 0.0022575600000000 ] - [ 0.0055390700000000, 0.0162099300000000, 0.0039275300000000 ] - [ 0.0013217700000000, 0.0029197100000000, 0.0020806600000000 ] - [ 0.0016974800000000, 0.0011791800000000, 0.0025578900000000 ] - [ 0.0011617100000000, 0.0023409300000000, 0.0023719800000000 ] - [ 0.0013009500000000, 0.0022071400000000, 0.0024817400000000 ] - [ 0.0012096300000000, 0.0023852000000000, 0.0023964700000000 ] - [ 0.0013177200000000, 0.0024490600000000, 0.0024285200000000 ] - [ 0.0022577800000000, -0.0022182200000000, 0.0033023500000000 ] - [ -0.0010976600000000, -0.0041653600000000, -0.0000853900000000 ] - [ 0.0015102500000000, -0.0023473400000000, 0.0027412800000000 ] - [ 0.0006231500000000, -0.0022203400000000, 0.0023947600000000 ] - [ -0.0041207600000000, -0.0045964500000000, 0.0076398800000000 ] - [ 0.0026026800000000, -0.0019616300000000, 0.0014025400000000 ] - [ 0.0004987000000000, -0.0021963500000000, 0.0022526500000000 ] - [ 0.0017081800000000, -0.0023897700000000, 0.0020472300000000 ] - [ 0.0035026900000000, 0.0000423500000000, -0.0050760600000000 ] - [ 0.0035246500000000, -0.0022304100000000, -0.0006146200000000 ] - [ 0.0018663400000000, -0.0004814400000000, -0.0047414000000000 ] - [ 0.0020007900000000, -0.0000328900000000, -0.0043087000000000 ] - [ 0.0020356100000000, -0.0005207600000000, -0.0049223200000000 ] - [ 0.0021100500000000, -0.0003205900000000, -0.0045396100000000 ] - [ 0.0019643400000000, -0.0004679300000000, -0.0047566200000000 ] - [ 0.0019789700000000, -0.0004581400000000, -0.0046166500000000 ] - [ -0.0000469800000000, -0.0011763000000000, -0.0030917200000000 ] - [ 0.0028954400000000, 0.0006173600000000, -0.0051316500000000 ] - [ 0.0005426600000000, 0.0025207800000000, -0.0049786500000000 ] - [ 0.0025736400000000, 0.0002044600000000, -0.0046399800000000 ] - [ 0.0021096500000000, 0.0004388200000000, -0.0044770600000000 ] - [ 0.0017816800000000, 0.0003106500000000, -0.0047186700000000 ] - [ 0.0021054100000000, 0.0004526600000000, -0.0044955600000000 ] - [ 0.0016880500000000, 0.0004841500000000, -0.0047825000000000 ] - [ -0.0263350100000000, 0.0027356500000000, -0.0101667700000000 ] - [ 0.0048076300000000, -0.0005450200000000, -0.0001437700000000 ] - [ 0.0028646900000000, -0.0003916500000000, -0.0001733000000000 ] - [ 0.0034710200000000, -0.0003065300000000, -0.0001390700000000 ] - [ 0.0035672400000000, -0.0001346100000000, -0.0001833300000000 ] - [ 0.0028010100000000, -0.0005801800000000, -0.0000260500000000 ] - [ 0.0034453400000000, -0.0001731400000000, -0.0001220900000000 ] - [ 0.0032487400000000, -0.0002232100000000, -0.0001066800000000 ] - [ 0.0033389400000000, 0.0001942900000000, -0.0002714800000000 ] - [ 0.0035405200000000, 0.0001078800000000, 0.0003305800000000 ] - [ 0.0033402900000000, 0.0004200600000000, -0.0002101800000000 ] - [ 0.0034234400000000, 0.0000405100000000, 0.0003017400000000 ] - [ 0.0033396000000000, 0.0002468600000000, -0.0007186000000000 ] - [ 0.0035399000000000, 0.0001181600000000, 0.0000874100000000 ] - [ 0.0033430500000000, 0.0000979400000000, -0.0005549000000000 ] - [ 0.0034265800000000, 0.0004139100000000, 0.0000664000000000 ]- atom: 113 displacement: [ -0.0099999505229950, 0.0000000000000000, -0.0000314569173935 ] forces: - [ 0.0002627000000000, -0.0013489100000000, 0.0014389400000000 ] - [ -0.0019481200000000, -0.0013541300000000, 0.0022087800000000 ] - [ -0.0004043900000000, -0.0011619100000000, 0.0018367700000000 ] - [ -0.0010457300000000, -0.0010848600000000, 0.0020099000000000 ] - [ -0.0031269500000000, -0.0014632900000000, 0.0008810700000000 ] - [ 0.0007347000000000, -0.0012805600000000, 0.0021540400000000 ] - [ -0.0011235500000000, -0.0010407000000000, 0.0013424800000000 ] - [ -0.0002905900000000, -0.0012229700000000, 0.0017723900000000 ] - [ -0.0020190200000000, 0.0045181400000000, 0.0032679000000000 ] - [ 0.0025901600000000, 0.0033938000000000, 0.0024115800000000 ] - [ -0.0009895500000000, 0.0012595500000000, 0.0020439800000000 ] - [ -0.0002451300000000, 0.0009604400000000, 0.0018570500000000 ] - [ -0.0006463300000000, 0.0011464900000000, 0.0017586400000000 ] - [ -0.0005809500000000, 0.0011048200000000, 0.0018863100000000 ] - [ -0.0006273900000000, 0.0011694500000000, 0.0017592900000000 ] - [ -0.0005469900000000, 0.0012666500000000, 0.0017695600000000 ] - [ -0.0019195900000000, -0.0007906100000000, 0.0001380900000000 ] - [ -0.0045136500000000, 0.0018374100000000, 0.0023996400000000 ] - [ -0.0028536400000000, 0.0000951700000000, 0.0008133700000000 ] - [ -0.0038804100000000, -0.0011271400000000, 0.0013403300000000 ] - [ -0.0035006800000000, -0.0002395200000000, 0.0007774400000000 ] - [ -0.0031046800000000, -0.0003019900000000, 0.0008491400000000 ] - [ -0.0034841100000000, -0.0001857500000000, 0.0007705900000000 ] - [ -0.0031222400000000, -0.0001597400000000, 0.0008942500000000 ] - [ -0.0030270400000000, 0.0002841200000000, 0.0011350400000000 ] - [ -0.0034555000000000, 0.0000655500000000, -0.0004633900000000 ] - [ -0.0032083800000000, 0.0002287600000000, 0.0010865400000000 ] - [ -0.0033286500000000, 0.0002138900000000, 0.0008993100000000 ] - [ -0.0070224800000000, -0.0013209400000000, -0.0076400700000000 ] - [ -0.0015797300000000, 0.0000538600000000, -0.0005369100000000 ] - [ -0.0035376100000000, 0.0000826700000000, 0.0008725500000000 ] - [ -0.0029508100000000, 0.0003455900000000, 0.0004281100000000 ] - [ -0.0012913300000000, 0.0029547500000000, 0.0004083700000000 ] - [ -0.0022546500000000, 0.0025406000000000, -0.0007247200000000 ] - [ -0.0015056800000000, 0.0029840600000000, 0.0002333900000000 ] - [ -0.0020234500000000, 0.0034721900000000, -0.0000707400000000 ] - [ -0.0023092000000000, 0.0020501900000000, 0.0010158300000000 ] - [ -0.0012784400000000, 0.0030583200000000, -0.0001919900000000 ] - [ -0.0020121600000000, 0.0034315200000000, 0.0001097000000000 ] - [ -0.0014855800000000, 0.0029754100000000, -0.0001202100000000 ] - [ 0.0001281300000000, 0.0004004700000000, 0.0007599000000000 ] - [ -0.0007416000000000, 0.0001287600000000, 0.0016569700000000 ] - [ -0.0021768200000000, -0.0000516500000000, 0.0010162200000000 ] - [ -0.0014458700000000, 0.0003586200000000, 0.0014502000000000 ] - [ -0.0014355000000000, 0.0002310300000000, 0.0007244700000000 ] - [ -0.0024831900000000, 0.0002565400000000, 0.0028461900000000 ] - [ -0.0016533400000000, 0.0001464700000000, 0.0008992200000000 ] - [ -0.0019031700000000, 0.0000861800000000, 0.0010676700000000 ] - [ -0.0008786300000000, -0.0026327300000000, -0.0003298700000000 ] - [ -0.0186377600000000, -0.0031561100000000, -0.0004676300000000 ] - [ -0.0016038800000000, -0.0027833100000000, -0.0000522300000000 ] - [ -0.0019137300000000, -0.0031715100000000, 0.0000220700000000 ] - [ -0.0018924400000000, -0.0030184900000000, 0.0000503200000000 ] - [ -0.0015804100000000, -0.0030741100000000, 0.0000225300000000 ] - [ -0.0018071700000000, -0.0030013600000000, 0.0000712300000000 ] - [ -0.0016652300000000, -0.0029337200000000, 0.0001104400000000 ] - [ -0.0029638100000000, 0.0022867000000000, -0.0003043600000000 ] - [ -0.0005372500000000, -0.0008944800000000, 0.0016855500000000 ] - [ -0.0023454300000000, -0.0011634400000000, 0.0005792500000000 ] - [ -0.0010705700000000, 0.0006064600000000, 0.0008291200000000 ] - [ -0.0016577800000000, -0.0002377300000000, 0.0011758600000000 ] - [ -0.0018768700000000, -0.0002281800000000, 0.0011261900000000 ] - [ -0.0016527900000000, -0.0001049900000000, 0.0010732000000000 ] - [ -0.0018854200000000, -0.0001719600000000, 0.0011997500000000 ] - [ 0.0038390900000000, 0.0008569500000000, 0.0002578300000000 ] - [ -0.0002299200000000, -0.0009307600000000, -0.0020491400000000 ] - [ 0.0027375300000000, -0.0023165700000000, -0.0017859500000000 ] - [ 0.0002747400000000, -0.0004543300000000, -0.0014162400000000 ] - [ 0.0007728400000000, -0.0007248900000000, -0.0011674600000000 ] - [ 0.0012980600000000, -0.0004341000000000, -0.0016965800000000 ] - [ 0.0007948400000000, -0.0007433300000000, -0.0011580200000000 ] - [ 0.0013219500000000, -0.0011158200000000, -0.0015284500000000 ] - [ 0.0007735100000000, 0.0006417400000000, -0.0011066300000000 ] - [ 0.0009854300000000, 0.0007001900000000, -0.0015434000000000 ] - [ 0.0009139400000000, 0.0007461400000000, -0.0013755500000000 ] - [ 0.0010181600000000, 0.0007321500000000, -0.0014862800000000 ] - [ -0.0020852100000000, 0.0049379700000000, 0.0062917500000000 ] - [ -0.0039482400000000, -0.0009924500000000, -0.0026533700000000 ] - [ 0.0009382200000000, 0.0000354600000000, -0.0008917300000000 ] - [ 0.0009067300000000, 0.0011462300000000, -0.0014298200000000 ] - [ -0.0053047000000000, 0.0061148800000000, 0.0024933800000000 ] - [ -0.0032203500000000, -0.0116415300000000, 0.0008183000000000 ] - [ 0.0010754700000000, 0.0018084800000000, 0.0026771000000000 ] - [ 0.0006958200000000, 0.0035644600000000, 0.0022010400000000 ] - [ 0.0012382300000000, 0.0023832200000000, 0.0023889800000000 ] - [ 0.0010994100000000, 0.0025185100000000, 0.0022788000000000 ] - [ 0.0011896300000000, 0.0023429600000000, 0.0023659100000000 ] - [ 0.0010812800000000, 0.0022768200000000, 0.0023337700000000 ] - [ 0.0001395000000000, -0.0025138900000000, 0.0014483000000000 ] - [ 0.0035204900000000, -0.0005656500000000, 0.0048659100000000 ] - [ 0.0008876700000000, -0.0023796300000000, 0.0020197300000000 ] - [ 0.0017754100000000, -0.0025073700000000, 0.0023656400000000 ] - [ 0.0065118900000000, -0.0001456500000000, -0.0029041900000000 ] - [ -0.0002064000000000, -0.0027726300000000, 0.0033678300000000 ] - [ 0.0019029400000000, -0.0025254100000000, 0.0025063400000000 ] - [ 0.0006902200000000, -0.0023360400000000, 0.0027170600000000 ] - [ 0.0003541600000000, -0.0008611300000000, -0.0042159200000000 ] - [ 0.0003219200000000, 0.0014218600000000, -0.0087070600000000 ] - [ 0.0020057400000000, -0.0003488700000000, -0.0045371800000000 ] - [ 0.0018693900000000, -0.0008002700000000, -0.0049698300000000 ] - [ 0.0018387200000000, -0.0003116200000000, -0.0043586500000000 ] - [ 0.0017615100000000, -0.0005101800000000, -0.0047376800000000 ] - [ 0.0019077000000000, -0.0003633000000000, -0.0045223500000000 ] - [ 0.0018948200000000, -0.0003738000000000, -0.0046615800000000 ] - [ 0.0039288100000000, 0.0019900400000000, -0.0061787300000000 ] - [ 0.0009683000000000, 0.0002113000000000, -0.0041411800000000 ] - [ 0.0033401100000000, -0.0016971200000000, -0.0042843200000000 ] - [ 0.0012920600000000, 0.0006290400000000, -0.0046386700000000 ] - [ 0.0017619200000000, 0.0003912300000000, -0.0048021800000000 ] - [ 0.0020916500000000, 0.0005223900000000, -0.0045578400000000 ] - [ 0.0017661800000000, 0.0003789300000000, -0.0047813100000000 ] - [ 0.0021842900000000, 0.0003463400000000, -0.0044926300000000 ] - [ 0.0341425700000000, -0.0028357600000000, 0.0095997400000000 ] - [ 0.0017889900000000, 0.0000531100000000, -0.0001286700000000 ] - [ 0.0037380100000000, -0.0000965000000000, -0.0001017700000000 ] - [ 0.0031300900000000, -0.0001821000000000, -0.0001374400000000 ] - [ 0.0030345000000000, -0.0003546400000000, -0.0000919600000000 ] - [ 0.0038019400000000, 0.0000891400000000, -0.0002445600000000 ] - [ 0.0031558800000000, -0.0003153400000000, -0.0001522800000000 ] - [ 0.0033557600000000, -0.0002654500000000, -0.0001672700000000 ] - [ 0.0032607900000000, 0.0002959200000000, -0.0000038300000000 ] - [ 0.0030603600000000, 0.0003791300000000, -0.0006085400000000 ] - [ 0.0032590500000000, 0.0000728800000000, -0.0000653800000000 ] - [ 0.0031774600000000, 0.0004527400000000, -0.0005780500000000 ] - [ 0.0032598200000000, 0.0002428900000000, 0.0004471500000000 ] - [ 0.0030594200000000, 0.0003742800000000, -0.0003628000000000 ] - [ 0.0032600200000000, 0.0003934400000000, 0.0002826700000000 ] - [ 0.0031772600000000, 0.0000774700000000, -0.0003393900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010770200000000, -0.0008920200000000, 0.0017659400000000 ] - [ 0.0001214700000000, -0.0006381000000000, 0.0021143400000000 ] - [ -0.0006389900000000, -0.0013529400000000, 0.0015585600000000 ] - [ -0.0005439700000000, -0.0014572400000000, 0.0014300800000000 ] - [ 0.0004047400000000, -0.0009665200000000, 0.0016343200000000 ] - [ -0.0012607500000000, -0.0009158300000000, 0.0017116300000000 ] - [ -0.0005555200000000, -0.0015240100000000, 0.0019525800000000 ] - [ -0.0006126300000000, -0.0013969400000000, 0.0019660300000000 ] - [ -0.0048455700000000, 0.0078142200000000, 0.0053626800000000 ] - [ -0.0010464000000000, 0.0010210300000000, 0.0017471800000000 ] - [ -0.0003180200000000, 0.0014266900000000, 0.0011582700000000 ] - [ -0.0004022000000000, 0.0010599100000000, 0.0016438800000000 ] - [ -0.0005745200000000, 0.0012374000000000, 0.0017350000000000 ] - [ -0.0006842600000000, 0.0013087600000000, 0.0016920200000000 ] - [ -0.0005824800000000, 0.0011443300000000, 0.0017411200000000 ] - [ -0.0007527700000000, 0.0010528900000000, 0.0016765200000000 ] - [ -0.0017237300000000, -0.0004295400000000, -0.0001473000000000 ] - [ -0.0040798200000000, -0.0003757600000000, 0.0002466300000000 ] - [ -0.0036183300000000, -0.0003550000000000, 0.0008190000000000 ] - [ -0.0028157800000000, -0.0005447000000000, 0.0005002200000000 ] - [ -0.0032784200000000, -0.0001500200000000, 0.0007996700000000 ] - [ -0.0033704700000000, -0.0001385500000000, 0.0008923700000000 ] - [ -0.0031002200000000, -0.0003234700000000, 0.0007887500000000 ] - [ -0.0033655800000000, -0.0002824500000000, 0.0008221400000000 ] - [ -0.0032353600000000, 0.0002698500000000, 0.0006655300000000 ] - [ -0.0033718800000000, 0.0006341700000000, 0.0025577000000000 ] - [ -0.0032817100000000, 0.0001815100000000, 0.0006113500000000 ] - [ -0.0033002300000000, 0.0000336500000000, 0.0005938000000000 ] - [ -0.0016219700000000, -0.0006640300000000, 0.0030210400000000 ] - [ -0.0033640500000000, 0.0003843900000000, 0.0013442400000000 ] - [ -0.0031170100000000, -0.0009059800000000, 0.0014502700000000 ] - [ -0.0032939800000000, 0.0000447900000000, 0.0010966000000000 ] - [ -0.0017542100000000, 0.0032779600000000, -0.0003260200000000 ] - [ -0.0019113500000000, 0.0044803400000000, -0.0008118500000000 ] - [ -0.0017188300000000, 0.0028334600000000, -0.0000101700000000 ] - [ -0.0017340600000000, 0.0020275900000000, 0.0004003000000000 ] - [ -0.0016716100000000, 0.0044524100000000, -0.0002089900000000 ] - [ -0.0018100400000000, 0.0031933200000000, 0.0002942200000000 ] - [ -0.0019356100000000, 0.0022760100000000, -0.0007543000000000 ] - [ -0.0017117500000000, 0.0028572500000000, 0.0001357600000000 ] - [ -0.0019105400000000, 0.0015657500000000, -0.0006923900000000 ] - [ -0.0018216700000000, 0.0003294000000000, 0.0007145100000000 ] - [ -0.0018535400000000, -0.0008665600000000, 0.0002193900000000 ] - [ -0.0017634300000000, -0.0001496700000000, 0.0007672900000000 ] - [ -0.0018387300000000, 0.0001992200000000, 0.0012314600000000 ] - [ -0.0014695800000000, 0.0002562200000000, -0.0000764800000000 ] - [ -0.0017777900000000, 0.0001581300000000, 0.0012262000000000 ] - [ -0.0018170300000000, 0.0000403800000000, 0.0011982000000000 ] - [ -0.0004891600000000, -0.0013305300000000, 0.0004067600000000 ] - [ -0.0006485300000000, -0.0031168300000000, 0.0000313900000000 ] - [ -0.0018662200000000, -0.0036758300000000, 0.0000749800000000 ] - [ -0.0016551000000000, -0.0035966600000000, 0.0000504400000000 ] - [ -0.0015893000000000, -0.0028701100000000, 0.0000760600000000 ] - [ -0.0018876000000000, -0.0028282500000000, 0.0000994600000000 ] - [ -0.0017093500000000, -0.0030971800000000, -0.0000114400000000 ] - [ -0.0017949600000000, -0.0031273900000000, -0.0000124900000000 ] - [ -0.0018201100000000, -0.0001647400000000, 0.0014878200000000 ] - [ -0.0002853400000000, -0.0006210300000000, 0.0024659700000000 ] - [ -0.0018701900000000, 0.0002920000000000, 0.0014248500000000 ] - [ -0.0023777400000000, -0.0004350700000000, 0.0012083100000000 ] - [ -0.0018265400000000, -0.0001066400000000, 0.0009022900000000 ] - [ -0.0017917500000000, -0.0000629700000000, 0.0009962600000000 ] - [ -0.0019075600000000, -0.0002117200000000, 0.0011046200000000 ] - [ -0.0016406900000000, -0.0002510700000000, 0.0010600600000000 ] - [ 0.0030938700000000, 0.0017026800000000, 0.0033740300000000 ] - [ 0.0005631300000000, -0.0005813500000000, -0.0008578000000000 ] - [ 0.0003994900000000, 0.0033585500000000, -0.0023660700000000 ] - [ 0.0011653900000000, -0.0008595200000000, -0.0013190400000000 ] - [ 0.0010383200000000, -0.0007030900000000, -0.0014336600000000 ] - [ 0.0009680500000000, -0.0007748800000000, -0.0013093700000000 ] - [ 0.0010593600000000, -0.0006867700000000, -0.0013772600000000 ] - [ 0.0008475000000000, -0.0005149500000000, -0.0010398400000000 ] - [ 0.0014223900000000, 0.0006603800000000, -0.0013964500000000 ] - [ 0.0007909600000000, 0.0007745800000000, -0.0014195100000000 ] - [ 0.0010400000000000, 0.0007777000000000, -0.0011464900000000 ] - [ 0.0009932000000000, 0.0007120700000000, -0.0011311200000000 ] - [ 0.0003999700000000, -0.0003130900000000, -0.0021431800000000 ] - [ 0.0036616600000000, 0.0001309000000000, -0.0023087200000000 ] - [ 0.0010778700000000, 0.0012498200000000, -0.0014834700000000 ] - [ 0.0007844900000000, 0.0015122900000000, -0.0015644300000000 ] - [ -0.0085503800000000, 0.0019252600000000, 0.0013354300000000 ] - [ 0.0038378300000000, 0.0042399600000000, 0.0021816000000000 ] - [ 0.0025834700000000, 0.0031676700000000, 0.0023344800000000 ] - [ 0.0004727400000000, 0.0032144800000000, 0.0025288400000000 ] - [ 0.0011068700000000, 0.0021487500000000, 0.0024440400000000 ] - [ 0.0012808700000000, 0.0020795100000000, 0.0024796200000000 ] - [ 0.0011220600000000, 0.0025233600000000, 0.0023927500000000 ] - [ 0.0013691700000000, 0.0025351300000000, 0.0023788100000000 ] - [ 0.0014167300000000, -0.0025964100000000, 0.0028434300000000 ] - [ -0.0002495600000000, -0.0065052400000000, -0.0005471100000000 ] - [ 0.0012086800000000, -0.0020615400000000, 0.0027416900000000 ] - [ 0.0011139300000000, -0.0014254700000000, 0.0031162000000000 ] - [ -0.0013470100000000, -0.0050183800000000, 0.0056929500000000 ] - [ 0.0015978700000000, -0.0024751200000000, 0.0019816200000000 ] - [ 0.0013089000000000, -0.0010797400000000, 0.0017928600000000 ] - [ 0.0012047300000000, -0.0021534600000000, 0.0020846300000000 ] - [ 0.0037905400000000, -0.0008022700000000, -0.0042045700000000 ] - [ 0.0017242600000000, -0.0009521500000000, -0.0042413800000000 ] - [ 0.0017994500000000, 0.0000432600000000, -0.0045289500000000 ] - [ 0.0019367100000000, -0.0000396000000000, -0.0044921500000000 ] - [ 0.0018191100000000, -0.0004023100000000, -0.0045697100000000 ] - [ 0.0020926500000000, -0.0004011500000000, -0.0046625900000000 ] - [ 0.0019335700000000, -0.0004299900000000, -0.0046668800000000 ] - [ 0.0020241400000000, -0.0004366300000000, -0.0046701200000000 ] - [ 0.0037338800000000, 0.0023199100000000, -0.0088779100000000 ] - [ 0.0016160300000000, 0.0004487200000000, -0.0050223000000000 ] - [ 0.0007437300000000, 0.0042320300000000, -0.0029728900000000 ] - [ 0.0021376100000000, 0.0003403800000000, -0.0045757400000000 ] - [ 0.0019883200000000, 0.0004448900000000, -0.0045049200000000 ] - [ 0.0019437500000000, 0.0004475400000000, -0.0045177200000000 ] - [ 0.0019967500000000, 0.0004238000000000, -0.0045706600000000 ] - [ 0.0017551300000000, 0.0005080600000000, -0.0048003000000000 ] - [ 0.0059470000000000, -0.0165973000000000, -0.0028877400000000 ] - [ 0.0030033200000000, -0.0005606400000000, -0.0001178000000000 ] - [ 0.0031531100000000, 0.0003704400000000, -0.0001073600000000 ] - [ 0.0032414600000000, -0.0001686200000000, -0.0001509800000000 ] - [ 0.0034116700000000, -0.0002188700000000, -0.0001524200000000 ] - [ 0.0029704800000000, -0.0005825900000000, -0.0001990200000000 ] - [ 0.0033716300000000, -0.0001606700000000, -0.0001084100000000 ] - [ 0.0033207300000000, -0.0001310500000000, -0.0000743800000000 ] - [ 0.0032976900000000, 0.0000050900000000, 0.0003772000000000 ] - [ 0.0034283300000000, -0.0000878700000000, 0.0003075700000000 ] - [ 0.0034487100000000, 0.0003413600000000, -0.0001319600000000 ] - [ 0.0031312100000000, 0.0003995600000000, -0.0002233100000000 ] - [ 0.0033541600000000, 0.0000037600000000, -0.0004145000000000 ] - [ 0.0034359000000000, -0.0000878900000000, -0.0005835800000000 ] - [ 0.0031264000000000, 0.0003403800000000, -0.0001160200000000 ] - [ 0.0035073700000000, 0.0003985700000000, -0.0000225700000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002025400000000, -0.0014586800000000, 0.0017214300000000 ] - [ -0.0014065800000000, -0.0017136700000000, 0.0013651400000000 ] - [ -0.0006405600000000, -0.0009963000000000, 0.0019286000000000 ] - [ -0.0007367800000000, -0.0008925200000000, 0.0020590200000000 ] - [ -0.0016936300000000, -0.0013808800000000, 0.0018560800000000 ] - [ -0.0000176400000000, -0.0014359100000000, 0.0017747500000000 ] - [ -0.0007210200000000, -0.0008282700000000, 0.0015307500000000 ] - [ -0.0006661000000000, -0.0009521200000000, 0.0015179200000000 ] - [ 0.0038882300000000, -0.0058625100000000, -0.0020137700000000 ] - [ -0.0002442100000000, 0.0013199100000000, 0.0017322000000000 ] - [ -0.0009527500000000, 0.0009549400000000, 0.0023268500000000 ] - [ -0.0008740900000000, 0.0012897200000000, 0.0018423800000000 ] - [ -0.0007034600000000, 0.0011098400000000, 0.0017517500000000 ] - [ -0.0005946800000000, 0.0010401600000000, 0.0017981000000000 ] - [ -0.0007008400000000, 0.0012032800000000, 0.0017438500000000 ] - [ -0.0005230600000000, 0.0012958500000000, 0.0018087000000000 ] - [ -0.0048458400000000, -0.0000223600000000, 0.0018119100000000 ] - [ -0.0024828100000000, -0.0001001300000000, 0.0014034600000000 ] - [ -0.0029391900000000, -0.0000936900000000, 0.0008439800000000 ] - [ -0.0037427400000000, 0.0000971200000000, 0.0011649000000000 ] - [ -0.0032807900000000, -0.0003015900000000, 0.0008606100000000 ] - [ -0.0031845500000000, -0.0003134500000000, 0.0007682900000000 ] - [ -0.0034543300000000, -0.0001281000000000, 0.0008665500000000 ] - [ -0.0031914300000000, -0.0001671300000000, 0.0008400400000000 ] - [ -0.0033220600000000, 0.0001791300000000, 0.0009948400000000 ] - [ -0.0031836700000000, -0.0001875300000000, -0.0009093800000000 ] - [ -0.0032740700000000, 0.0002685000000000, 0.0010502500000000 ] - [ -0.0032563400000000, 0.0004162000000000, 0.0010703600000000 ] - [ -0.0049834000000000, 0.0011185500000000, -0.0013429800000000 ] - [ -0.0031962800000000, 0.0000669500000000, 0.0003180700000000 ] - [ -0.0034428200000000, 0.0013614800000000, 0.0002003700000000 ] - [ -0.0032664600000000, 0.0004029900000000, 0.0005602600000000 ] - [ -0.0017318800000000, 0.0027176300000000, 0.0004241600000000 ] - [ -0.0015659800000000, 0.0015088500000000, 0.0009093200000000 ] - [ -0.0017645200000000, 0.0031632500000000, 0.0001086400000000 ] - [ -0.0017506600000000, 0.0039794600000000, -0.0003046700000000 ] - [ -0.0018050200000000, 0.0015425100000000, 0.0003161600000000 ] - [ -0.0016758700000000, 0.0028026700000000, -0.0001992000000000 ] - [ -0.0015523100000000, 0.0037256100000000, 0.0008381700000000 ] - [ -0.0017717300000000, 0.0031405900000000, -0.0000404800000000 ] - [ -0.0016420500000000, -0.0012252700000000, 0.0028192400000000 ] - [ -0.0017363400000000, 0.0000106200000000, 0.0014505300000000 ] - [ -0.0017020900000000, 0.0012145100000000, 0.0019573600000000 ] - [ -0.0017948400000000, 0.0004908700000000, 0.0014039100000000 ] - [ -0.0017178900000000, 0.0001410000000000, 0.0009378800000000 ] - [ -0.0020897100000000, 0.0000831800000000, 0.0022647400000000 ] - [ -0.0017795200000000, 0.0001795400000000, 0.0009359200000000 ] - [ -0.0017401400000000, 0.0002947600000000, 0.0009624100000000 ] - [ -0.0030011100000000, -0.0046846100000000, -0.0003180300000000 ] - [ -0.0027934200000000, -0.0028052300000000, 0.0000886000000000 ] - [ -0.0016197700000000, -0.0023219800000000, 0.0000195400000000 ] - [ -0.0018240100000000, -0.0024047400000000, 0.0000442600000000 ] - [ -0.0018960800000000, -0.0031286300000000, 0.0000221600000000 ] - [ -0.0015952000000000, -0.0031696700000000, -0.0000018000000000 ] - [ -0.0017726000000000, -0.0028967900000000, 0.0001078900000000 ] - [ -0.0016897600000000, -0.0028763900000000, 0.0001088600000000 ] - [ -0.0017504200000000, -0.0001906700000000, 0.0006835100000000 ] - [ -0.0032857700000000, 0.0002825800000000, -0.0003101100000000 ] - [ -0.0016786100000000, -0.0006272900000000, 0.0007431700000000 ] - [ -0.0011781800000000, 0.0001051500000000, 0.0009506600000000 ] - [ -0.0017294200000000, -0.0002335000000000, 0.0012676600000000 ] - [ -0.0017641600000000, -0.0002784000000000, 0.0011705600000000 ] - [ -0.0016494300000000, -0.0001274200000000, 0.0010595800000000 ] - [ -0.0019152500000000, -0.0000909800000000, 0.0011117700000000 ] - [ -0.0011253000000000, -0.0031452700000000, -0.0060471500000000 ] - [ 0.0014455300000000, -0.0008381300000000, -0.0017594400000000 ] - [ 0.0016037400000000, -0.0047578400000000, -0.0002990000000000 ] - [ 0.0008348900000000, -0.0005631200000000, -0.0012993000000000 ] - [ 0.0009619300000000, -0.0007172300000000, -0.0011829500000000 ] - [ 0.0010332900000000, -0.0006432400000000, -0.0013098600000000 ] - [ 0.0009410500000000, -0.0007350700000000, -0.0012388400000000 ] - [ 0.0011541600000000, -0.0009126700000000, -0.0015769700000000 ] - [ 0.0005773100000000, 0.0007540100000000, -0.0012208200000000 ] - [ 0.0012109300000000, 0.0006398900000000, -0.0011954500000000 ] - [ 0.0009605000000000, 0.0006361400000000, -0.0014714300000000 ] - [ 0.0010073000000000, 0.0007030100000000, -0.0014869100000000 ] - [ 0.0016009800000000, 0.0016957700000000, -0.0004863100000000 ] - [ -0.0016903900000000, 0.0012746100000000, -0.0003060700000000 ] - [ 0.0009218000000000, 0.0001716500000000, -0.0011308800000000 ] - [ 0.0012210800000000, -0.0001025200000000, -0.0010480100000000 ] - [ 0.0110427200000000, 0.0028067200000000, 0.0034330700000000 ] - [ -0.0014221000000000, 0.0005306800000000, 0.0025913400000000 ] - [ -0.0001599900000000, 0.0015550900000000, 0.0024335700000000 ] - [ 0.0019152600000000, 0.0015189200000000, 0.0022269300000000 ] - [ 0.0012944800000000, 0.0025781700000000, 0.0023167200000000 ] - [ 0.0011204100000000, 0.0026473400000000, 0.0022803200000000 ] - [ 0.0012800700000000, 0.0022014700000000, 0.0023689000000000 ] - [ 0.0010329300000000, 0.0021906700000000, 0.0023827800000000 ] - [ 0.0009878000000000, -0.0021297400000000, 0.0019183200000000 ] - [ 0.0026449300000000, 0.0017989900000000, 0.0053543600000000 ] - [ 0.0011926200000000, -0.0026673200000000, 0.0020170900000000 ] - [ 0.0012883200000000, -0.0033065000000000, 0.0016349800000000 ] - [ 0.0037667800000000, 0.0003122800000000, -0.0009835300000000 ] - [ 0.0008030900000000, -0.0022504000000000, 0.0027794500000000 ] - [ 0.0010899800000000, -0.0036450500000000, 0.0029834400000000 ] - [ 0.0011974300000000, -0.0025742000000000, 0.0026811800000000 ] - [ 0.0000656400000000, -0.0000336000000000, -0.0050742700000000 ] - [ 0.0021524600000000, 0.0001046100000000, -0.0050269400000000 ] - [ 0.0020744500000000, -0.0008808100000000, -0.0047518600000000 ] - [ 0.0019363700000000, -0.0007925800000000, -0.0047894000000000 ] - [ 0.0020543700000000, -0.0004321200000000, -0.0047141100000000 ] - [ 0.0017751500000000, -0.0004316100000000, -0.0046171400000000 ] - [ 0.0019368400000000, -0.0004014100000000, -0.0046101700000000 ] - [ 0.0018479200000000, -0.0003954100000000, -0.0046078700000000 ] - [ 0.0001053700000000, -0.0016301100000000, -0.0002794600000000 ] - [ 0.0022625500000000, 0.0003841400000000, -0.0042532300000000 ] - [ 0.0031280900000000, -0.0032057000000000, -0.0061621800000000 ] - [ 0.0017328600000000, 0.0004888300000000, -0.0047025100000000 ] - [ 0.0018854300000000, 0.0003863600000000, -0.0047750100000000 ] - [ 0.0019254700000000, 0.0003833700000000, -0.0047623700000000 ] - [ 0.0018753600000000, 0.0004064300000000, -0.0047077400000000 ] - [ 0.0021182500000000, 0.0003231300000000, -0.0044773600000000 ] - [ 0.0003501800000000, 0.0164543700000000, 0.0025877800000000 ] - [ 0.0036016600000000, 0.0000732100000000, -0.0001544300000000 ] - [ 0.0034476600000000, -0.0008571100000000, -0.0001674300000000 ] - [ 0.0033634600000000, -0.0003194600000000, -0.0001231300000000 ] - [ 0.0031919400000000, -0.0002687500000000, -0.0001214800000000 ] - [ 0.0036386900000000, 0.0000981600000000, -0.0000812700000000 ] - [ 0.0032290700000000, -0.0003283100000000, -0.0001659900000000 ] - [ 0.0032808600000000, -0.0003586500000000, -0.0002013600000000 ] - [ 0.0033048000000000, 0.0004842800000000, -0.0006558300000000 ] - [ 0.0031751100000000, 0.0005771200000000, -0.0005842300000000 ] - [ 0.0031540600000000, 0.0001470000000000, -0.0001442200000000 ] - [ 0.0034680700000000, 0.0000886000000000, -0.0000562300000000 ] - [ 0.0032511100000000, 0.0004849200000000, 0.0001362800000000 ] - [ 0.0031624000000000, 0.0005778600000000, 0.0003131200000000 ] - [ 0.0034750200000000, 0.0001469200000000, -0.0001543100000000 ] - [ 0.0030960900000000, 0.0000882200000000, -0.0002528500000000 ]- atom: 113 displacement: [ -0.0061634618936260, 0.0000000000000000, 0.0078747531698346 ] forces: - [ 0.0005159400000000, -0.0013821900000000, 0.0012630000000000 ] - [ -0.0030235800000000, -0.0016318600000000, 0.0006341100000000 ] - [ -0.0003713800000000, -0.0011010500000000, 0.0017257000000000 ] - [ -0.0010863100000000, -0.0010286300000000, 0.0017878400000000 ] - [ -0.0004458400000000, -0.0010724000000000, 0.0010314900000000 ] - [ -0.0006476100000000, -0.0010299800000000, 0.0016208900000000 ] - [ -0.0007384400000000, -0.0011821000000000, 0.0015144700000000 ] - [ -0.0005330000000000, -0.0013074500000000, 0.0018120900000000 ] - [ -0.0018768600000000, 0.0044458500000000, 0.0025845600000000 ] - [ 0.0015270400000000, 0.0027672100000000, 0.0025218100000000 ] - [ -0.0005602600000000, 0.0017346300000000, 0.0033766100000000 ] - [ -0.0005813400000000, 0.0010449900000000, 0.0022795500000000 ] - [ -0.0006199700000000, 0.0011583000000000, 0.0014703800000000 ] - [ -0.0006680400000000, 0.0011691800000000, 0.0012093600000000 ] - [ -0.0006122700000000, 0.0011614300000000, 0.0014596000000000 ] - [ -0.0006440300000000, 0.0011650200000000, 0.0011896800000000 ] - [ -0.0021427600000000, -0.0005513200000000, 0.0008080300000000 ] - [ -0.0042859200000000, 0.0010607900000000, 0.0024837500000000 ] - [ -0.0027431500000000, 0.0003440600000000, 0.0015205800000000 ] - [ -0.0045368300000000, -0.0001017000000000, 0.0020572400000000 ] - [ -0.0032227900000000, -0.0001796500000000, 0.0002076000000000 ] - [ -0.0031667300000000, -0.0002831100000000, 0.0004489600000000 ] - [ -0.0031794800000000, -0.0003963400000000, 0.0003127900000000 ] - [ -0.0032321200000000, -0.0002945600000000, 0.0004107500000000 ] - [ -0.0031548900000000, 0.0003252100000000, 0.0007724800000000 ] - [ -0.0029850800000000, 0.0000975300000000, -0.0027185200000000 ] - [ -0.0032407300000000, 0.0002189700000000, 0.0008650300000000 ] - [ -0.0032055300000000, 0.0002720800000000, 0.0005011100000000 ] - [ 0.0053632600000000, 0.0034046600000000, 0.0104366300000000 ] - [ -0.0020463100000000, 0.0000907100000000, 0.0001199300000000 ] - [ -0.0036826900000000, 0.0002365400000000, 0.0011018800000000 ] - [ -0.0031015700000000, 0.0002723400000000, 0.0007439700000000 ] - [ -0.0014601500000000, 0.0028766700000000, 0.0002992000000000 ] - [ -0.0020290700000000, 0.0011195700000000, -0.0014749700000000 ] - [ -0.0016025400000000, 0.0030741500000000, 0.0001441500000000 ] - [ -0.0019043700000000, 0.0042940000000000, -0.0005213400000000 ] - [ -0.0017745300000000, 0.0043470100000000, -0.0000671400000000 ] - [ -0.0014964100000000, 0.0032540900000000, -0.0001566600000000 ] - [ -0.0019172600000000, 0.0025944300000000, -0.0004366200000000 ] - [ -0.0016125700000000, 0.0029133100000000, -0.0001072500000000 ] - [ -0.0032652400000000, -0.0049479600000000, 0.0137994900000000 ] - [ -0.0011594600000000, 0.0001763500000000, 0.0016432400000000 ] - [ -0.0019656800000000, -0.0001708900000000, 0.0011404500000000 ] - [ -0.0015829000000000, 0.0002773500000000, 0.0013993800000000 ] - [ -0.0016068400000000, 0.0001139100000000, 0.0004998200000000 ] - [ -0.0020365800000000, -0.0001098200000000, -0.0005249600000000 ] - [ -0.0017022800000000, 0.0001303000000000, 0.0008474200000000 ] - [ -0.0019011900000000, 0.0000935600000000, 0.0007669100000000 ] - [ -0.0014943000000000, -0.0023211200000000, 0.0014721700000000 ] - [ -0.0096868100000000, -0.0028717200000000, -0.0023684100000000 ] - [ -0.0015834000000000, -0.0028748300000000, 0.0003992100000000 ] - [ -0.0018190300000000, -0.0029788100000000, 0.0004885500000000 ] - [ -0.0018108300000000, -0.0030675700000000, -0.0006209400000000 ] - [ -0.0016033600000000, -0.0031241600000000, -0.0004991000000000 ] - [ -0.0017847700000000, -0.0030538500000000, -0.0002307200000000 ] - [ -0.0017062300000000, -0.0030093600000000, -0.0001826100000000 ] - [ -0.0027907700000000, 0.0014056200000000, 0.0007499300000000 ] - [ -0.0008585200000000, -0.0006120000000000, 0.0020546800000000 ] - [ -0.0020963700000000, -0.0008269000000000, 0.0014553000000000 ] - [ -0.0019615500000000, -0.0006197000000000, 0.0018160700000000 ] - [ -0.0016439900000000, -0.0001750100000000, 0.0007235100000000 ] - [ -0.0020163400000000, -0.0001956500000000, 0.0005886500000000 ] - [ -0.0015969900000000, 0.0000718200000000, 0.0005444000000000 ] - [ -0.0020036100000000, 0.0000770000000000, 0.0006833200000000 ] - [ 0.0033512700000000, 0.0017614100000000, -0.0004108700000000 ] - [ 0.0001166300000000, -0.0008152700000000, -0.0020135700000000 ] - [ 0.0027363000000000, -0.0074653300000000, -0.0021839400000000 ] - [ 0.0004200300000000, -0.0006426600000000, -0.0015490300000000 ] - [ 0.0008674500000000, -0.0007640600000000, -0.0009677100000000 ] - [ 0.0011144500000000, -0.0008618100000000, -0.0006719000000000 ] - [ 0.0009384900000000, -0.0006282300000000, -0.0009930600000000 ] - [ 0.0010528200000000, -0.0003394400000000, -0.0006457400000000 ] - [ 0.0002511400000000, 0.0006103500000000, -0.0004752100000000 ] - [ 0.0013999900000000, 0.0004545000000000, -0.0005589000000000 ] - [ 0.0008022700000000, 0.0007878800000000, -0.0010794300000000 ] - [ 0.0010898000000000, 0.0008022500000000, -0.0011518600000000 ] - [ -0.0020803000000000, 0.0040300800000000, 0.0030899000000000 ] - [ 0.0036671400000000, 0.0003735400000000, -0.0030242300000000 ] - [ 0.0008594400000000, 0.0002075900000000, -0.0013347400000000 ] - [ 0.0010896100000000, 0.0010084900000000, -0.0016840500000000 ] - [ -0.0042999500000000, 0.0043215500000000, 0.0009170900000000 ] - [ -0.0011414100000000, -0.0068851200000000, -0.0000612200000000 ] - [ 0.0007357200000000, 0.0022371800000000, 0.0010534300000000 ] - [ 0.0010397500000000, 0.0030672000000000, 0.0007000800000000 ] - [ 0.0011751700000000, 0.0023820300000000, 0.0031260100000000 ] - [ 0.0011622300000000, 0.0024685300000000, 0.0029125900000000 ] - [ 0.0011304900000000, 0.0023578800000000, 0.0031012500000000 ] - [ 0.0011518000000000, 0.0022771400000000, 0.0030529100000000 ] - [ 0.0001584500000000, -0.0024615300000000, 0.0017331300000000 ] - [ 0.0044502600000000, 0.0024269600000000, 0.0119871000000000 ] - [ 0.0009090500000000, -0.0024862300000000, 0.0021953900000000 ] - [ 0.0017893400000000, -0.0030119700000000, 0.0025413500000000 ] - [ 0.0004099400000000, -0.0046643700000000, 0.0089925000000000 ] - [ 0.0008481700000000, -0.0026851700000000, 0.0031463500000000 ] - [ 0.0014530000000000, -0.0018103400000000, 0.0024339000000000 ] - [ 0.0009963200000000, -0.0021895200000000, 0.0025514300000000 ] - [ -0.0028708600000000, -0.0008248500000000, -0.0046370100000000 ] - [ 0.0015429200000000, 0.0006937900000000, -0.0072382000000000 ] - [ 0.0018238700000000, -0.0003000800000000, -0.0047040800000000 ] - [ 0.0019644600000000, -0.0005525700000000, -0.0049660300000000 ] - [ 0.0016226300000000, -0.0002401000000000, -0.0038429700000000 ] - [ 0.0022461300000000, -0.0004293800000000, -0.0042338500000000 ] - [ 0.0018725100000000, -0.0004250800000000, -0.0044077800000000 ] - [ 0.0020139600000000, -0.0003963400000000, -0.0045186400000000 ] - [ 0.0033530400000000, 0.0006290400000000, -0.0059284400000000 ] - [ 0.0013064300000000, 0.0002631100000000, -0.0044745600000000 ] - [ 0.0015069800000000, 0.0038408600000000, -0.0045408100000000 ] - [ 0.0017734900000000, 0.0006976000000000, -0.0047936600000000 ] - [ 0.0017561100000000, 0.0003920300000000, -0.0046005200000000 ] - [ 0.0021477900000000, 0.0006413800000000, -0.0039724500000000 ] - [ 0.0017419000000000, 0.0003102000000000, -0.0045980200000000 ] - [ 0.0022557000000000, 0.0001137200000000, -0.0040195000000000 ] - [ 0.0142696600000000, -0.0042071000000000, -0.0307526000000000 ] - [ 0.0023610900000000, -0.0000480100000000, -0.0004444600000000 ] - [ 0.0035412200000000, -0.0001316200000000, -0.0005120400000000 ] - [ 0.0031945600000000, -0.0002199800000000, -0.0002994500000000 ] - [ 0.0031043900000000, -0.0003238700000000, 0.0001911400000000 ] - [ 0.0036867700000000, -0.0000889700000000, 0.0009453500000000 ] - [ 0.0032244200000000, -0.0002658900000000, 0.0000009500000000 ] - [ 0.0033581200000000, -0.0002067500000000, 0.0001764500000000 ] - [ 0.0028165300000000, 0.0004934700000000, -0.0000112700000000 ] - [ 0.0033323300000000, 0.0006809700000000, -0.0003794200000000 ] - [ 0.0029452100000000, 0.0001252600000000, -0.0000267400000000 ] - [ 0.0033838700000000, 0.0002821000000000, -0.0001932300000000 ] - [ 0.0031688900000000, -0.0001640800000000, 0.0002645700000000 ] - [ 0.0035245200000000, -0.0000291800000000, -0.0002299100000000 ] - [ 0.0032168200000000, 0.0003311900000000, 0.0001873300000000 ] - [ 0.0035728800000000, 0.0002086200000000, -0.0000476700000000 ]- atom: 113 displacement: [ 0.0061634618936260, 0.0000000000000000, -0.0078747531698346 ] forces: - [ -0.0018066300000000, -0.0009612900000000, 0.0022338100000000 ] - [ 0.0017631000000000, -0.0007160800000000, 0.0028594700000000 ] - [ -0.0009090100000000, -0.0012493200000000, 0.0017589600000000 ] - [ -0.0001887300000000, -0.0013212900000000, 0.0016934900000000 ] - [ -0.0008502000000000, -0.0012754000000000, 0.0025112600000000 ] - [ -0.0006345400000000, -0.0013158200000000, 0.0018632600000000 ] - [ -0.0005372500000000, -0.0011658200000000, 0.0019750100000000 ] - [ -0.0007465700000000, -0.0010417100000000, 0.0016759300000000 ] - [ 0.0006243000000000, -0.0022242500000000, 0.0009736600000000 ] - [ -0.0027869300000000, -0.0004052600000000, 0.0009681400000000 ] - [ -0.0007146600000000, 0.0006100200000000, 0.0000943000000000 ] - [ -0.0006984400000000, 0.0013009600000000, 0.0012017600000000 ] - [ -0.0006592300000000, 0.0011928100000000, 0.0020160000000000 ] - [ -0.0006115300000000, 0.0011814200000000, 0.0022759500000000 ] - [ -0.0006671200000000, 0.0011870200000000, 0.0020258500000000 ] - [ -0.0006361300000000, 0.0011824900000000, 0.0022946700000000 ] - [ -0.0044107300000000, 0.0001052500000000, 0.0008467500000000 ] - [ -0.0022732100000000, -0.0015009900000000, -0.0008213300000000 ] - [ -0.0038146400000000, -0.0008024900000000, 0.0001352900000000 ] - [ -0.0020124700000000, -0.0003537200000000, -0.0004028500000000 ] - [ -0.0033322400000000, -0.0002691900000000, 0.0014554600000000 ] - [ -0.0033919000000000, -0.0001653100000000, 0.0012119400000000 ] - [ -0.0033740700000000, -0.0000566200000000, 0.0013474600000000 ] - [ -0.0033254900000000, -0.0001563600000000, 0.0012488200000000 ] - [ -0.0034042200000000, 0.0001232700000000, 0.0008849300000000 ] - [ -0.0035662900000000, 0.0003549600000000, 0.0043965700000000 ] - [ -0.0033172600000000, 0.0002324400000000, 0.0007900000000000 ] - [ -0.0033529400000000, 0.0001782500000000, 0.0011545000000000 ] - [ -0.0117232900000000, -0.0029334100000000, -0.0088175300000000 ] - [ -0.0044937400000000, 0.0003578700000000, 0.0015404900000000 ] - [ -0.0028766200000000, 0.0002192000000000, 0.0005643200000000 ] - [ -0.0034551400000000, 0.0001798800000000, 0.0009221400000000 ] - [ -0.0020242200000000, 0.0031237900000000, -0.0002048000000000 ] - [ -0.0014499100000000, 0.0048968600000000, 0.0015840900000000 ] - [ -0.0018824100000000, 0.0029219000000000, -0.0000503400000000 ] - [ -0.0015772100000000, 0.0016947300000000, 0.0006166900000000 ] - [ -0.0017068200000000, 0.0016625300000000, 0.0001617800000000 ] - [ -0.0019870800000000, 0.0027482400000000, 0.0002536300000000 ] - [ -0.0015664100000000, 0.0034016100000000, 0.0005289900000000 ] - [ -0.0018714200000000, 0.0030856100000000, 0.0002053900000000 ] - [ -0.0002650300000000, 0.0056202300000000, -0.0125192100000000 ] - [ -0.0023928000000000, 0.0001631800000000, 0.0005178300000000 ] - [ -0.0015906900000000, 0.0005122900000000, 0.0010185300000000 ] - [ -0.0019731700000000, 0.0000647900000000, 0.0007630000000000 ] - [ -0.0019525100000000, 0.0002257000000000, 0.0016695600000000 ] - [ -0.0015156700000000, 0.0004491600000000, 0.0026622900000000 ] - [ -0.0018550000000000, 0.0002101300000000, 0.0013231400000000 ] - [ -0.0016565900000000, 0.0002437600000000, 0.0013997700000000 ] - [ -0.0019611200000000, -0.0036846200000000, -0.0013671700000000 ] - [ 0.0059334600000000, -0.0031998200000000, 0.0023126200000000 ] - [ -0.0018983100000000, -0.0031277000000000, -0.0003021400000000 ] - [ -0.0016631900000000, -0.0030217400000000, -0.0003937100000000 ] - [ -0.0016711500000000, -0.0029278000000000, 0.0007196600000000 ] - [ -0.0018814800000000, -0.0028698100000000, 0.0005983400000000 ] - [ -0.0016972700000000, -0.0029443500000000, 0.0003251600000000 ] - [ -0.0017782300000000, -0.0029920400000000, 0.0002774600000000 ] - [ -0.0007685700000000, -0.0017258400000000, 0.0014115800000000 ] - [ -0.0026933900000000, 0.0002759000000000, 0.0001182800000000 ] - [ -0.0014755900000000, 0.0004927200000000, 0.0007100600000000 ] - [ -0.0015942300000000, 0.0002756500000000, 0.0003513800000000 ] - [ -0.0019124900000000, -0.0001616500000000, 0.0014434700000000 ] - [ -0.0015391900000000, -0.0001400200000000, 0.0015799500000000 ] - [ -0.0019607700000000, -0.0004135800000000, 0.0016216800000000 ] - [ -0.0015508000000000, -0.0004195800000000, 0.0014827000000000 ] - [ -0.0013591700000000, -0.0031968100000000, -0.0021970200000000 ] - [ 0.0018790300000000, -0.0006091200000000, -0.0006031700000000 ] - [ -0.0007552300000000, 0.0061079100000000, -0.0004268900000000 ] - [ 0.0015832300000000, -0.0007721700000000, -0.0010637700000000 ] - [ 0.0011333700000000, -0.0006567400000000, -0.0016496700000000 ] - [ 0.0008836200000000, -0.0005590100000000, -0.0019410500000000 ] - [ 0.0010620300000000, -0.0007888100000000, -0.0016255300000000 ] - [ 0.0009431500000000, -0.0010743500000000, -0.0019669300000000 ] - [ 0.0017513800000000, 0.0008075000000000, -0.0021470100000000 ] - [ 0.0005983200000000, 0.0009645400000000, -0.0020596100000000 ] - [ 0.0011988900000000, 0.0006269200000000, -0.0015341800000000 ] - [ 0.0009107500000000, 0.0006111700000000, -0.0014609200000000 ] - [ 0.0040245600000000, -0.0025601600000000, -0.0056502700000000 ] - [ -0.0016505700000000, 0.0010472800000000, 0.0004060700000000 ] - [ 0.0011369700000000, 0.0012003800000000, -0.0012817600000000 ] - [ 0.0009117300000000, 0.0004074600000000, -0.0009341500000000 ] - [ 0.0067219800000000, 0.0003620100000000, 0.0038535400000000 ] - [ 0.0035126400000000, 0.0115370600000000, 0.0047937500000000 ] - [ 0.0016577200000000, 0.0024996100000000, 0.0037099500000000 ] - [ 0.0013553900000000, 0.0016652900000000, 0.0040644100000000 ] - [ 0.0012250900000000, 0.0023409600000000, 0.0016339800000000 ] - [ 0.0012377600000000, 0.0022525800000000, 0.0018497100000000 ] - [ 0.0012720300000000, 0.0023719800000000, 0.0016606300000000 ] - [ 0.0012496900000000, 0.0024523800000000, 0.0017075100000000 ] - [ 0.0022561000000000, -0.0022677300000000, 0.0030332700000000 ] - [ -0.0020707200000000, -0.0071715100000000, -0.0073189600000000 ] - [ 0.0014926500000000, -0.0022382500000000, 0.0025704600000000 ] - [ 0.0006049500000000, -0.0017097500000000, 0.0022250600000000 ] - [ 0.0019722500000000, -0.0000993300000000, -0.0041396300000000 ] - [ 0.0015546600000000, -0.0020463500000000, 0.0016168100000000 ] - [ 0.0009455500000000, -0.0029134900000000, 0.0023235400000000 ] - [ 0.0014069000000000, -0.0025363500000000, 0.0022061900000000 ] - [ 0.0068013700000000, -0.0000011400000000, -0.0046483000000000 ] - [ 0.0023118700000000, -0.0015188200000000, -0.0020419300000000 ] - [ 0.0020468300000000, -0.0005290200000000, -0.0045740400000000 ] - [ 0.0019045100000000, -0.0002790600000000, -0.0043103600000000 ] - [ 0.0022512900000000, -0.0005925000000000, -0.0054385400000000 ] - [ 0.0016265000000000, -0.0003991200000000, -0.0050463600000000 ] - [ 0.0019981200000000, -0.0004058200000000, -0.0048712400000000 ] - [ 0.0018604300000000, -0.0004353900000000, -0.0047614400000000 ] - [ 0.0005360500000000, 0.0001648900000000, -0.0033490800000000 ] - [ 0.0025568000000000, 0.0005663900000000, -0.0048041200000000 ] - [ 0.0023820500000000, -0.0029472500000000, -0.0047017000000000 ] - [ 0.0020950100000000, 0.0001355900000000, -0.0044854400000000 ] - [ 0.0021169300000000, 0.0004395400000000, -0.0046768700000000 ] - [ 0.0017229300000000, 0.0001876400000000, -0.0053063000000000 ] - [ 0.0021327800000000, 0.0005226600000000, -0.0046788400000000 ] - [ 0.0016120700000000, 0.0007193900000000, -0.0052609300000000 ] - [ -0.0076223900000000, 0.0035494200000000, 0.0313415200000000 ] - [ 0.0042305200000000, -0.0004442000000000, 0.0001721600000000 ] - [ 0.0030564400000000, -0.0003614400000000, 0.0002363700000000 ] - [ 0.0034037400000000, -0.0002721500000000, 0.0000233500000000 ] - [ 0.0035028300000000, -0.0001627700000000, -0.0004665900000000 ] - [ 0.0029050200000000, -0.0004083300000000, -0.0012161900000000 ] - [ 0.0033800700000000, -0.0002218200000000, -0.0002780900000000 ] - [ 0.0032459300000000, -0.0002807500000000, -0.0004493800000000 ] - [ 0.0037860800000000, -0.0000048200000000, -0.0002614300000000 ] - [ 0.0032710100000000, -0.0001955400000000, 0.0001049100000000 ] - [ 0.0036570100000000, 0.0003680700000000, -0.0002489600000000 ] - [ 0.0032183400000000, 0.0002098500000000, -0.0000795700000000 ] - [ 0.0034301800000000, 0.0006524500000000, -0.0005385800000000 ] - [ 0.0030805400000000, 0.0005161100000000, -0.0000469300000000 ] - [ 0.0033834600000000, 0.0001577200000000, -0.0004638200000000 ] - [ 0.0030320800000000, 0.0002833700000000, -0.0002258100000000 ]