# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9603eb43-e5cb-4451-b3c5-81dbf4179cdc/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 ThF4 / C2/c (15) / materials id 31034](https://mdr.nims.go.jp/datasets/042e9891-a45e-4c13-b885-854a5e3d971a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.516523430000000, -5.492410765000000, -0.006403320000000 ] # a - [ 6.516523430000000, 5.492410765000000, -0.006403320000000 ] # b - [ -5.023177130000000, 0.000000000000000, 6.886147880000000 ] # c points: - symbol: F # 1 coordinates: [ 0.739267450000000, 0.680736550000000, 0.601775960000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.319263450000000, 0.260732550000000, 0.898224040000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.260732550000000, 0.319263450000000, 0.398224040000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.680736550000000, 0.739267450000000, 0.101775960000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.598086110000000, 0.187588670000000, 0.432601030000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.812411330000000, 0.401913890000000, 0.067398970000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.602882160000000, 0.397117840000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.397117840000000, 0.602882160000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.496954180000000, 0.737962280000000, 0.280528140000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.262037720000000, 0.503045820000000, 0.219471860000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.503045820000000, 0.262037720000000, 0.719471860000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.737962280000000, 0.496954180000000, 0.780528140000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.276913240000000, 0.973825000000000, 0.154866580000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.026175000000000, 0.723086760000000, 0.345133420000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.723086760000000, 0.026175000000000, 0.845133420000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.973825000000000, 0.276913240000000, 0.654866580000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.932404520000000, 0.823543860000000, 0.041811420000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.176456140000000, 0.067595480000000, 0.458188580000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.067595480000000, 0.176456140000000, 0.958188580000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.823543860000000, 0.932404520000000, 0.541811420000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.187588670000000, 0.598086110000000, 0.932601030000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.401913890000000, 0.812411330000000, 0.567398970000000 ] mass: 18.998403 - symbol: Th # 25 coordinates: [ 0.787379140000000, 0.212620860000000, 0.750000000000000 ] mass: 232.038060 - symbol: Th # 26 coordinates: [ 0.212620860000000, 0.787379140000000, 0.250000000000000 ] mass: 232.038060 - symbol: Th # 27 coordinates: [ 0.631944620000000, 0.775386680000000, 0.829724170000000 ] mass: 232.038060 - symbol: Th # 28 coordinates: [ 0.224613320000000, 0.368055380000000, 0.670275830000000 ] mass: 232.038060 - symbol: Th # 29 coordinates: [ 0.368055380000000, 0.224613320000000, 0.170275830000000 ] mass: 232.038060 - symbol: Th # 30 coordinates: [ 0.775386680000000, 0.631944620000000, 0.329724170000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.076783066462114, -0.091034706141466, 0.056010261490893 ] # a* - [ 0.076783066462113, 0.091034706141466, 0.056010261490893 ] # b* - [ 0.000142798718153, 0.000000000000000, 0.145323237417205 ] # c*unit_cell: lattice: - [ 13.033046860000001, 0.000000000000000, -0.012806640000000 ] # a - [ 0.000000000000000, 10.984821530000000, 0.000000000000000 ] # b - [ -5.023177130000000, 0.000000000000000, 6.886147880000000 ] # c points: - symbol: F # 1 coordinates: [ 0.210002000000000, 0.470734550000000, 0.601775960000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.789998000000000, 0.470734550000000, 0.898224040000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.789998000000000, 0.529265450000000, 0.398224040000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.210002000000000, 0.529265450000000, 0.101775960000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.892837390000000, 0.294751280000000, 0.432601030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.107162610000000, 0.294751280000000, 0.067398970000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.397117840000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.602882160000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.117458230000000, 0.620504050000000, 0.280528140000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.882541770000000, 0.620504050000000, 0.219471860000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.882541770000000, 0.379495950000000, 0.719471860000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.117458230000000, 0.379495950000000, 0.780528140000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.125369120000000, 0.848455880000000, 0.154866580000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.874630880000000, 0.848455880000000, 0.345133420000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.874630880000000, 0.151544120000000, 0.845133420000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.125369120000000, 0.151544120000000, 0.654866580000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.377974190000000, 0.445569670000000, 0.041811420000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.622025810000000, 0.445569670000000, 0.458188580000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.622025810000000, 0.554430330000000, 0.958188580000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.377974190000000, 0.554430330000000, 0.541811420000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.892837390000000, 0.705248720000000, 0.932601030000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.107162610000000, 0.705248720000000, 0.567398970000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.710002000000000, 0.970734550000000, 0.601775960000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 26 coordinates: [ 0.289998000000000, 0.970734550000000, 0.898224040000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 27 coordinates: [ 0.289998000000000, 0.029265450000000, 0.398224040000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 28 coordinates: [ 0.710002000000000, 0.029265450000000, 0.101775960000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 29 coordinates: [ 0.392837390000000, 0.794751280000000, 0.432601030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.607162610000000, 0.794751280000000, 0.067398970000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.897117840000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.102882160000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 33 coordinates: [ 0.617458230000000, 0.120504050000000, 0.280528140000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.382541770000000, 0.120504050000000, 0.219471860000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 35 coordinates: [ 0.382541770000000, 0.879495950000000, 0.719471860000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.617458230000000, 0.879495950000000, 0.780528140000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 37 coordinates: [ 0.625369120000000, 0.348455880000000, 0.154866580000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 38 coordinates: [ 0.374630880000000, 0.348455880000000, 0.345133420000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 39 coordinates: [ 0.374630880000000, 0.651544120000000, 0.845133420000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 40 coordinates: [ 0.625369120000000, 0.651544120000000, 0.654866580000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 41 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 42 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 43 coordinates: [ 0.877974190000000, 0.945569670000000, 0.041811420000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 44 coordinates: [ 0.122025810000000, 0.945569670000000, 0.458188580000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 45 coordinates: [ 0.122025810000000, 0.054430330000000, 0.958188580000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 46 coordinates: [ 0.877974190000000, 0.054430330000000, 0.541811420000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 47 coordinates: [ 0.392837390000000, 0.205248720000000, 0.932601030000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 48 coordinates: [ 0.607162610000000, 0.205248720000000, 0.567398970000000 ] mass: 18.998403 reduced_to: 24 - symbol: Th # 49 coordinates: [ 0.000000000000000, 0.212620860000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 49 - symbol: Th # 50 coordinates: [ 0.000000000000000, 0.787379140000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 50 - symbol: Th # 51 coordinates: [ 0.203665650000000, 0.571721030000000, 0.829724170000000 ] mass: 232.038060 reduced_to: 51 - symbol: Th # 52 coordinates: [ 0.796334350000000, 0.571721030000000, 0.670275830000000 ] mass: 232.038060 reduced_to: 52 - symbol: Th # 53 coordinates: [ 0.796334350000000, 0.428278970000000, 0.170275830000000 ] mass: 232.038060 reduced_to: 53 - symbol: Th # 54 coordinates: [ 0.203665650000000, 0.428278970000000, 0.329724170000000 ] mass: 232.038060 reduced_to: 54 - symbol: Th # 55 coordinates: [ 0.500000000000000, 0.712620860000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 49 - symbol: Th # 56 coordinates: [ 0.500000000000000, 0.287379140000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 50 - symbol: Th # 57 coordinates: [ 0.703665650000000, 0.071721030000000, 0.829724170000000 ] mass: 232.038060 reduced_to: 51 - symbol: Th # 58 coordinates: [ 0.296334350000000, 0.071721030000000, 0.670275830000000 ] mass: 232.038060 reduced_to: 52 - symbol: Th # 59 coordinates: [ 0.296334350000000, 0.928278970000000, 0.170275830000000 ] mass: 232.038060 reduced_to: 53 - symbol: Th # 60 coordinates: [ 0.703665650000000, 0.928278970000000, 0.329724170000000 ] mass: 232.038060 reduced_to: 54supercell: lattice: - [ 13.033046860000001, 0.000000000000000, -0.012806640000000 ] # a - [ 0.000000000000000, 10.984821530000000, 0.000000000000000 ] # b - [ -10.046354259999999, 0.000000000000000, 13.772295760000000 ] # c points: - symbol: F # 1 coordinates: [ 0.210002000000000, 0.470734550000000, 0.300887980000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.210002000000000, 0.470734550000000, 0.800887980000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.789998000000000, 0.470734550000000, 0.449112020000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.789998000000000, 0.470734550000000, 0.949112020000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.789998000000000, 0.529265450000000, 0.199112020000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.789998000000000, 0.529265450000000, 0.699112020000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.210002000000000, 0.529265450000000, 0.050887980000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.210002000000000, 0.529265450000000, 0.550887980000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.892837390000000, 0.294751280000000, 0.216300515000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.892837390000000, 0.294751280000000, 0.716300515000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.107162610000000, 0.294751280000000, 0.033699485000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.107162610000000, 0.294751280000000, 0.533699485000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.397117840000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.397117840000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.602882160000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.602882160000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.117458230000000, 0.620504050000000, 0.140264070000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.117458230000000, 0.620504050000000, 0.640264070000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.882541770000000, 0.620504050000000, 0.109735930000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.882541770000000, 0.620504050000000, 0.609735930000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.882541770000000, 0.379495950000000, 0.359735930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.882541770000000, 0.379495950000000, 0.859735930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.117458230000000, 0.379495950000000, 0.390264070000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.117458230000000, 0.379495950000000, 0.890264070000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.125369120000000, 0.848455880000000, 0.077433290000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.125369120000000, 0.848455880000000, 0.577433290000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.874630880000000, 0.848455880000000, 0.172566710000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.874630880000000, 0.848455880000000, 0.672566710000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.874630880000000, 0.151544120000000, 0.422566710000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.874630880000000, 0.151544120000000, 0.922566710000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.125369120000000, 0.151544120000000, 0.327433290000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.125369120000000, 0.151544120000000, 0.827433290000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.377974190000000, 0.445569670000000, 0.020905710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.377974190000000, 0.445569670000000, 0.520905710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.622025810000000, 0.445569670000000, 0.229094290000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.622025810000000, 0.445569670000000, 0.729094290000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.622025810000000, 0.554430330000000, 0.479094290000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.622025810000000, 0.554430330000000, 0.979094290000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.377974190000000, 0.554430330000000, 0.270905710000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.377974190000000, 0.554430330000000, 0.770905710000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.892837390000000, 0.705248720000000, 0.466300515000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.892837390000000, 0.705248720000000, 0.966300515000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.107162610000000, 0.705248720000000, 0.283699485000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.107162610000000, 0.705248720000000, 0.783699485000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.710002000000000, 0.970734550000000, 0.300887980000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 50 coordinates: [ 0.710002000000000, 0.970734550000000, 0.800887980000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 51 coordinates: [ 0.289998000000000, 0.970734550000000, 0.449112020000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 52 coordinates: [ 0.289998000000000, 0.970734550000000, 0.949112020000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 53 coordinates: [ 0.289998000000000, 0.029265450000000, 0.199112020000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.289998000000000, 0.029265450000000, 0.699112020000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.710002000000000, 0.029265450000000, 0.050887980000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 56 coordinates: [ 0.710002000000000, 0.029265450000000, 0.550887980000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 57 coordinates: [ 0.392837390000000, 0.794751280000000, 0.216300515000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.392837390000000, 0.794751280000000, 0.716300515000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.607162610000000, 0.794751280000000, 0.033699485000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 60 coordinates: [ 0.607162610000000, 0.794751280000000, 0.533699485000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 61 coordinates: [ 0.500000000000000, 0.897117840000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.897117840000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.500000000000000, 0.102882160000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 64 coordinates: [ 0.500000000000000, 0.102882160000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 65 coordinates: [ 0.617458230000000, 0.120504050000000, 0.140264070000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.617458230000000, 0.120504050000000, 0.640264070000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.382541770000000, 0.120504050000000, 0.109735930000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 68 coordinates: [ 0.382541770000000, 0.120504050000000, 0.609735930000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 69 coordinates: [ 0.382541770000000, 0.879495950000000, 0.359735930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.382541770000000, 0.879495950000000, 0.859735930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.617458230000000, 0.879495950000000, 0.390264070000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 72 coordinates: [ 0.617458230000000, 0.879495950000000, 0.890264070000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 73 coordinates: [ 0.625369120000000, 0.348455880000000, 0.077433290000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 74 coordinates: [ 0.625369120000000, 0.348455880000000, 0.577433290000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 75 coordinates: [ 0.374630880000000, 0.348455880000000, 0.172566710000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 76 coordinates: [ 0.374630880000000, 0.348455880000000, 0.672566710000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 77 coordinates: [ 0.374630880000000, 0.651544120000000, 0.422566710000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 78 coordinates: [ 0.374630880000000, 0.651544120000000, 0.922566710000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 79 coordinates: [ 0.625369120000000, 0.651544120000000, 0.327433290000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 80 coordinates: [ 0.625369120000000, 0.651544120000000, 0.827433290000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 81 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 82 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 83 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 84 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 85 coordinates: [ 0.877974190000000, 0.945569670000000, 0.020905710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 86 coordinates: [ 0.877974190000000, 0.945569670000000, 0.520905710000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 87 coordinates: [ 0.122025810000000, 0.945569670000000, 0.229094290000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 88 coordinates: [ 0.122025810000000, 0.945569670000000, 0.729094290000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 89 coordinates: [ 0.122025810000000, 0.054430330000000, 0.479094290000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 90 coordinates: [ 0.122025810000000, 0.054430330000000, 0.979094290000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 91 coordinates: [ 0.877974190000000, 0.054430330000000, 0.270905710000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 92 coordinates: [ 0.877974190000000, 0.054430330000000, 0.770905710000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 93 coordinates: [ 0.392837390000000, 0.205248720000000, 0.466300515000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 94 coordinates: [ 0.392837390000000, 0.205248720000000, 0.966300515000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 95 coordinates: [ 0.607162610000000, 0.205248720000000, 0.283699485000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 96 coordinates: [ 0.607162610000000, 0.205248720000000, 0.783699485000000 ] mass: 18.998403 reduced_to: 47 - symbol: Th # 97 coordinates: [ 0.000000000000000, 0.212620860000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 98 coordinates: [ 0.000000000000000, 0.212620860000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 99 coordinates: [ 0.000000000000000, 0.787379140000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 99 - symbol: Th # 100 coordinates: [ 0.000000000000000, 0.787379140000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 99 - symbol: Th # 101 coordinates: [ 0.203665650000000, 0.571721030000000, 0.414862085000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 102 coordinates: [ 0.203665650000000, 0.571721030000000, 0.914862085000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 103 coordinates: [ 0.796334350000000, 0.571721030000000, 0.335137915000000 ] mass: 232.038060 reduced_to: 103 - symbol: Th # 104 coordinates: [ 0.796334350000000, 0.571721030000000, 0.835137915000000 ] mass: 232.038060 reduced_to: 103 - symbol: Th # 105 coordinates: [ 0.796334350000000, 0.428278970000000, 0.085137915000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 106 coordinates: [ 0.796334350000000, 0.428278970000000, 0.585137915000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 107 coordinates: [ 0.203665650000000, 0.428278970000000, 0.164862085000000 ] mass: 232.038060 reduced_to: 107 - symbol: Th # 108 coordinates: [ 0.203665650000000, 0.428278970000000, 0.664862085000000 ] mass: 232.038060 reduced_to: 107 - symbol: Th # 109 coordinates: [ 0.500000000000000, 0.712620860000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 110 coordinates: [ 0.500000000000000, 0.712620860000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 111 coordinates: [ 0.500000000000000, 0.287379140000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 99 - symbol: Th # 112 coordinates: [ 0.500000000000000, 0.287379140000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 99 - symbol: Th # 113 coordinates: [ 0.703665650000000, 0.071721030000000, 0.414862085000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 114 coordinates: [ 0.703665650000000, 0.071721030000000, 0.914862085000000 ] mass: 232.038060 reduced_to: 101 - symbol: Th # 115 coordinates: [ 0.296334350000000, 0.071721030000000, 0.335137915000000 ] mass: 232.038060 reduced_to: 103 - symbol: Th # 116 coordinates: [ 0.296334350000000, 0.071721030000000, 0.835137915000000 ] mass: 232.038060 reduced_to: 103 - symbol: Th # 117 coordinates: [ 0.296334350000000, 0.928278970000000, 0.085137915000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 118 coordinates: [ 0.296334350000000, 0.928278970000000, 0.585137915000000 ] mass: 232.038060 reduced_to: 105 - symbol: Th # 119 coordinates: [ 0.703665650000000, 0.928278970000000, 0.164862085000000 ] mass: 232.038060 reduced_to: 107 - symbol: Th # 120 coordinates: [ 0.703665650000000, 0.928278970000000, 0.664862085000000 ] mass: 232.038060 reduced_to: 107displacements:- atom: 1 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ -0.0544718800000000, 0.0144732400000000, 0.0466853200000000 ] - [ 0.0008396900000000, -0.0008932900000000, -0.0012098800000000 ] - [ 0.0011264000000000, -0.0000681000000000, -0.0007342400000000 ] - [ -0.0001069100000000, -0.0003203200000000, -0.0001761800000000 ] - [ 0.0006493300000000, 0.0005778900000000, 0.0005347800000000 ] - [ 0.0002994100000000, 0.0002791300000000, -0.0005405400000000 ] - [ 0.0043133300000000, 0.0043483400000000, -0.0054814800000000 ] - [ 0.0043042900000000, 0.0031574200000000, -0.0059892000000000 ] - [ -0.0001459200000000, -0.0001431700000000, 0.0018624200000000 ] - [ -0.0003207000000000, 0.0002913000000000, -0.0004388600000000 ] - [ 0.0003018300000000, -0.0053034100000000, -0.0072397800000000 ] - [ 0.0010665300000000, 0.0002485100000000, -0.0012244600000000 ] - [ -0.0067728900000000, 0.0012574900000000, 0.0025753700000000 ] - [ 0.0011155800000000, 0.0003261400000000, 0.0000042200000000 ] - [ 0.0064820400000000, -0.0006662300000000, 0.0014525700000000 ] - [ -0.0006429800000000, -0.0001484900000000, -0.0005898400000000 ] - [ -0.0041119000000000, 0.0069403600000000, -0.0018276200000000 ] - [ 0.0011880600000000, -0.0006087300000000, -0.0004947200000000 ] - [ -0.0007430400000000, -0.0000844900000000, 0.0008945400000000 ] - [ -0.0000462100000000, 0.0002860300000000, 0.0001429200000000 ] - [ 0.0007409800000000, -0.0003110900000000, 0.0004997000000000 ] - [ -0.0009424100000000, 0.0004940600000000, -0.0003206200000000 ] - [ 0.0114614200000000, 0.0104561200000000, -0.0052991100000000 ] - [ 0.0006382500000000, -0.0000336100000000, -0.0007935900000000 ] - [ -0.0006152100000000, 0.0002708400000000, -0.0003929200000000 ] - [ 0.0010967500000000, 0.0002050600000000, -0.0008634100000000 ] - [ -0.0002007700000000, 0.0000202100000000, 0.0009406100000000 ] - [ 0.0000933600000000, 0.0001364100000000, 0.0003388100000000 ] - [ 0.0013691700000000, 0.0002856400000000, 0.0003139400000000 ] - [ -0.0011646000000000, -0.0006216200000000, 0.0003258300000000 ] - [ -0.0019532100000000, 0.0007888700000000, 0.0001610000000000 ] - [ 0.0010334900000000, -0.0005183900000000, -0.0007827600000000 ] - [ -0.0001533200000000, 0.0001214200000000, 0.0001049300000000 ] - [ 0.0001887900000000, 0.0000331300000000, 0.0001258600000000 ] - [ 0.0003151700000000, -0.0005159500000000, 0.0004241800000000 ] - [ -0.0000967900000000, 0.0001720000000000, -0.0001821700000000 ] - [ 0.0002640900000000, 0.0003362000000000, -0.0008542500000000 ] - [ -0.0039708400000000, 0.0043911300000000, -0.0040891000000000 ] - [ 0.0015218500000000, 0.0012496100000000, 0.0015073700000000 ] - [ -0.0001755400000000, -0.0000042100000000, -0.0001340500000000 ] - [ 0.0008298500000000, -0.0007274500000000, 0.0015355000000000 ] - [ 0.0003924000000000, -0.0003008700000000, 0.0005150400000000 ] - [ 0.0120398200000000, 0.0092345000000000, 0.0015439100000000 ] - [ -0.0004751200000000, -0.0008456700000000, -0.0013460200000000 ] - [ 0.0001882200000000, -0.0002217500000000, 0.0000047100000000 ] - [ -0.0007823900000000, 0.0002528200000000, 0.0003320900000000 ] - [ -0.0001274600000000, -0.0071798800000000, 0.0059145000000000 ] - [ 0.0006002500000000, 0.0005825500000000, -0.0013701600000000 ] - [ 0.0000692200000000, -0.0004170900000000, 0.0002732000000000 ] - [ -0.0004876300000000, -0.0003397600000000, 0.0002117300000000 ] - [ -0.0008970400000000, -0.0012132400000000, 0.0008291300000000 ] - [ 0.0008746200000000, -0.0000873300000000, -0.0009528000000000 ] - [ 0.0002964000000000, -0.0001810400000000, -0.0001675500000000 ] - [ 0.0009247400000000, -0.0000334600000000, -0.0012177600000000 ] - [ -0.0003608600000000, 0.0002231800000000, 0.0004795400000000 ] - [ -0.0003622600000000, 0.0002534600000000, 0.0004986900000000 ] - [ -0.0001617800000000, 0.0007441900000000, 0.0002129700000000 ] - [ -0.0003481100000000, 0.0001512300000000, -0.0006203300000000 ] - [ 0.0005224000000000, -0.0000616300000000, -0.0003191400000000 ] - [ 0.0001561900000000, 0.0003245000000000, 0.0005051800000000 ] - [ 0.0009302300000000, 0.0003043500000000, 0.0001533600000000 ] - [ -0.0010718500000000, 0.0001795100000000, -0.0002850400000000 ] - [ 0.0004340700000000, -0.0006128700000000, 0.0003842500000000 ] - [ 0.0000307900000000, -0.0003030000000000, -0.0001364300000000 ] - [ 0.0010854700000000, -0.0007408100000000, 0.0000047700000000 ] - [ -0.0000505300000000, 0.0004683500000000, -0.0002244600000000 ] - [ -0.0001023900000000, -0.0004058600000000, 0.0000657900000000 ] - [ -0.0007679100000000, -0.0002689700000000, 0.0000742800000000 ] - [ -0.0009587800000000, 0.0001203100000000, 0.0003471700000000 ] - [ -0.0002050900000000, -0.0001738500000000, 0.0000104900000000 ] - [ 0.0009472200000000, 0.0006286500000000, 0.0000316100000000 ] - [ 0.0002811700000000, -0.0001985200000000, -0.0002586000000000 ] - [ 0.0012330800000000, 0.0005231900000000, -0.0005228700000000 ] - [ -0.0005587100000000, 0.0000611400000000, -0.0001721200000000 ] - [ 0.0061220000000000, -0.0021198100000000, 0.0001782800000000 ] - [ -0.0005745600000000, 0.0005862500000000, 0.0000542200000000 ] - [ -0.0076181900000000, 0.0000344900000000, 0.0034267800000000 ] - [ 0.0008516600000000, 0.0001118400000000, 0.0001996900000000 ] - [ 0.0021498700000000, -0.0004600600000000, -0.0002578500000000 ] - [ -0.0002407900000000, -0.0001183300000000, -0.0006216100000000 ] - [ 0.0001922500000000, 0.0004375200000000, -0.0001930500000000 ] - [ 0.0006618500000000, -0.0084387800000000, -0.0045514700000000 ] - [ -0.0007686100000000, -0.0099584700000000, 0.0021891700000000 ] - [ 0.0002583800000000, 0.0008279000000000, -0.0007317700000000 ] - [ -0.0005065400000000, 0.0002588300000000, -0.0004782500000000 ] - [ -0.0000045200000000, 0.0001593300000000, -0.0003273900000000 ] - [ -0.0002777400000000, -0.0002844400000000, 0.0005756600000000 ] - [ 0.0004289100000000, 0.0001982200000000, 0.0002037300000000 ] - [ 0.0002344600000000, -0.0000958400000000, 0.0003241800000000 ] - [ 0.0004650300000000, -0.0007612600000000, 0.0003600600000000 ] - [ 0.0001636200000000, 0.0004551500000000, 0.0003510200000000 ] - [ -0.0006752100000000, -0.0009992600000000, -0.0011423400000000 ] - [ -0.0010222700000000, 0.0004961600000000, 0.0015947100000000 ] - [ -0.0001400600000000, -0.0003800500000000, -0.0004114400000000 ] - [ 0.0008261000000000, -0.0004498300000000, 0.0003785300000000 ] - [ 0.0002722300000000, 0.0003082600000000, -0.0009141000000000 ] - [ -0.0038803900000000, -0.0053765500000000, -0.0014852200000000 ] - [ 0.0001108900000000, 0.0024506300000000, 0.0040133000000000 ] - [ 0.0044334100000000, -0.0011275500000000, -0.0045306000000000 ] - [ -0.0019281400000000, -0.0003781100000000, 0.0012754800000000 ] - [ 0.0195530900000000, -0.0092548800000000, -0.0156964000000000 ] - [ -0.0037083100000000, -0.0002218400000000, 0.0040164700000000 ] - [ -0.0058903100000000, 0.0011132500000000, -0.0010837800000000 ] - [ 0.0024824200000000, 0.0006557700000000, 0.0017921500000000 ] - [ 0.0015574400000000, -0.0018786200000000, -0.0025108000000000 ] - [ -0.0006461200000000, -0.0009760300000000, 0.0003341200000000 ] - [ 0.0159560000000000, -0.0051721900000000, -0.0127913400000000 ] - [ -0.0039209500000000, -0.0022375400000000, 0.0041832400000000 ] - [ -0.0003002400000000, -0.0049603800000000, -0.0060605500000000 ] - [ -0.0004496400000000, 0.0009446800000000, 0.0013488900000000 ] - [ -0.0051136300000000, 0.0005580000000000, 0.0006232900000000 ] - [ 0.0028030700000000, -0.0030650200000000, 0.0012909500000000 ] - [ -0.0026579200000000, 0.0011862900000000, -0.0014486100000000 ] - [ 0.0003875000000000, 0.0012673200000000, -0.0000569000000000 ] - [ 0.0044119300000000, 0.0053249600000000, -0.0035024900000000 ] - [ -0.0007631700000000, 0.0011763100000000, 0.0022879900000000 ] - [ -0.0002409100000000, -0.0010603800000000, 0.0011418100000000 ] - [ 0.0009337100000000, 0.0020839200000000, 0.0027286600000000 ] - [ -0.0022864600000000, -0.0004998500000000, -0.0014245200000000 ] - [ 0.0004658900000000, -0.0010043200000000, -0.0002220500000000 ]- atom: 1 displacement: [ -0.0099999951722121, 0.0000000000000000, 0.0000098262777344 ] forces: - [ 0.0537260100000000, -0.0153928700000000, -0.0461719700000000 ] - [ -0.0015037500000000, 0.0002842700000000, 0.0018774800000000 ] - [ -0.0004631200000000, -0.0005409200000000, 0.0000695400000000 ] - [ 0.0007711300000000, -0.0002892100000000, -0.0004868500000000 ] - [ 0.0000178000000000, 0.0000295500000000, -0.0012063600000000 ] - [ 0.0003633400000000, 0.0003303700000000, -0.0001249600000000 ] - [ -0.0049654200000000, -0.0037311400000000, 0.0061433000000000 ] - [ -0.0049734500000000, -0.0025526300000000, 0.0066539800000000 ] - [ -0.0006337500000000, 0.0000789700000000, -0.0012454300000000 ] - [ -0.0004628800000000, -0.0003563900000000, 0.0010611800000000 ] - [ 0.0004855500000000, 0.0052147900000000, 0.0065938000000000 ] - [ -0.0002857900000000, -0.0003145000000000, 0.0006078500000000 ] - [ 0.0067816600000000, -0.0006465700000000, -0.0025588900000000 ] - [ -0.0011164300000000, 0.0002840500000000, -0.0000035000000000 ] - [ -0.0064804200000000, 0.0000608400000000, -0.0014446800000000 ] - [ 0.0006400500000000, -0.0004609000000000, 0.0005900200000000 ] - [ 0.0049118300000000, -0.0068964900000000, 0.0015354300000000 ] - [ -0.0003635500000000, 0.0006573500000000, 0.0001698000000000 ] - [ -0.0000778200000000, 0.0001334000000000, -0.0005672400000000 ] - [ -0.0007790600000000, -0.0002380400000000, 0.0001840100000000 ] - [ -0.0015670900000000, 0.0002626600000000, -0.0001740400000000 ] - [ 0.0001155000000000, -0.0005402800000000, 0.0006465700000000 ] - [ -0.0108011800000000, -0.0106483400000000, 0.0051087100000000 ] - [ 0.0001863900000000, -0.0000148300000000, 0.0004672100000000 ] - [ 0.0010035800000000, 0.0001690500000000, -0.0005510100000000 ] - [ -0.0007025100000000, 0.0002383300000000, -0.0000815200000000 ] - [ -0.0001877000000000, 0.0004216100000000, 0.0000054800000000 ] - [ -0.0004885400000000, 0.0003077500000000, 0.0006080900000000 ] - [ -0.0017651900000000, -0.0007295300000000, 0.0006326500000000 ] - [ 0.0007681600000000, 0.0001777500000000, 0.0006213200000000 ] - [ 0.0023560200000000, -0.0012316200000000, -0.0011096600000000 ] - [ -0.0006392800000000, 0.0000740500000000, -0.0001625100000000 ] - [ 0.0001540000000000, -0.0001196000000000, -0.0001029500000000 ] - [ -0.0001898200000000, -0.0000330800000000, -0.0001249400000000 ] - [ -0.0003145200000000, 0.0005182300000000, -0.0004253500000000 ] - [ 0.0000962300000000, -0.0001724700000000, 0.0001832300000000 ] - [ -0.0009691500000000, 0.0004468700000000, -0.0002220800000000 ] - [ 0.0032797600000000, -0.0036176900000000, 0.0029908900000000 ] - [ -0.0008147500000000, -0.0004670400000000, -0.0004316700000000 ] - [ 0.0008803300000000, 0.0007863100000000, 0.0012086400000000 ] - [ -0.0001259800000000, -0.0000567000000000, -0.0004562400000000 ] - [ 0.0003150500000000, -0.0004834400000000, 0.0005628800000000 ] - [ -0.0124744900000000, -0.0098522500000000, -0.0026461700000000 ] - [ -0.0002299600000000, 0.0000631800000000, 0.0002719600000000 ] - [ -0.0009716500000000, 0.0002880500000000, 0.0006201400000000 ] - [ -0.0000006000000000, -0.0001868400000000, 0.0002951300000000 ] - [ 0.0009356300000000, 0.0072647300000000, -0.0065538400000000 ] - [ 0.0001825500000000, -0.0005166100000000, 0.0007482900000000 ] - [ -0.0007335200000000, -0.0001920800000000, 0.0003937200000000 ] - [ -0.0001776200000000, -0.0002690700000000, 0.0004565000000000 ] - [ 0.0015641000000000, 0.0006065000000000, -0.0014985700000000 ] - [ -0.0002100400000000, -0.0005213200000000, 0.0002864400000000 ] - [ 0.0003652300000000, 0.0007916100000000, -0.0004961700000000 ] - [ -0.0002596500000000, 0.0006423800000000, 0.0005513400000000 ] - [ -0.0003026200000000, 0.0003855900000000, 0.0001873000000000 ] - [ -0.0003040000000000, 0.0003545800000000, 0.0001699200000000 ] - [ -0.0006220700000000, -0.0008041100000000, 0.0004077000000000 ] - [ -0.0004345300000000, -0.0002169400000000, 0.0012443400000000 ] - [ 0.0002611400000000, -0.0000040000000000, -0.0003035400000000 ] - [ 0.0006246300000000, -0.0003896400000000, -0.0011254300000000 ] - [ -0.0009301500000000, 0.0003059500000000, -0.0001533100000000 ] - [ 0.0010722700000000, 0.0004304900000000, 0.0002851700000000 ] - [ -0.0004391000000000, 0.0000032100000000, -0.0003839500000000 ] - [ -0.0000292500000000, -0.0003070200000000, 0.0001375700000000 ] - [ -0.0002599100000000, 0.0007876300000000, -0.0003303500000000 ] - [ 0.0008730100000000, -0.0004174800000000, -0.0001019800000000 ] - [ -0.0007230900000000, 0.0004518800000000, 0.0002607400000000 ] - [ -0.0000543100000000, 0.0003201600000000, 0.0002516200000000 ] - [ 0.0001298700000000, -0.0001663800000000, -0.0000210500000000 ] - [ -0.0006189300000000, 0.0001249800000000, 0.0003164000000000 ] - [ -0.0001224700000000, -0.0006752300000000, -0.0003567800000000 ] - [ 0.0005440100000000, 0.0001504800000000, -0.0000665800000000 ] - [ -0.0008352600000000, -0.0000789200000000, -0.0004233200000000 ] - [ 0.0009467400000000, 0.0003808600000000, -0.0007740100000000 ] - [ -0.0065144600000000, 0.0025632700000000, 0.0007627000000000 ] - [ 0.0001864700000000, -0.0001434200000000, 0.0008914200000000 ] - [ 0.0072076900000000, -0.0004901200000000, -0.0024912900000000 ] - [ -0.0012430800000000, -0.0005540300000000, 0.0007465500000000 ] - [ -0.0017539300000000, 0.0000180000000000, -0.0006853800000000 ] - [ 0.0006347400000000, -0.0003257400000000, -0.0003236000000000 ] - [ -0.0001927500000000, -0.0004354500000000, 0.0001940100000000 ] - [ -0.0006714700000000, 0.0084604500000000, 0.0045595300000000 ] - [ 0.0007367400000000, 0.0099253700000000, -0.0021737700000000 ] - [ -0.0002580000000000, -0.0008286500000000, 0.0007331200000000 ] - [ -0.0001986400000000, 0.0005219900000000, -0.0005950600000000 ] - [ -0.0007019100000000, 0.0006237700000000, -0.0007479100000000 ] - [ 0.0009835200000000, 0.0010670900000000, 0.0005007800000000 ] - [ 0.0002776400000000, 0.0005854900000000, 0.0008735800000000 ] - [ 0.0004735900000000, -0.0006892500000000, 0.0007537400000000 ] - [ 0.0002410300000000, -0.0000239600000000, 0.0007178000000000 ] - [ -0.0008698400000000, -0.0012412000000000, -0.0014289700000000 ] - [ -0.0000322600000000, 0.0002144800000000, 0.0000659700000000 ] - [ 0.0002373800000000, -0.0004244100000000, -0.0009758400000000 ] - [ -0.0006425900000000, 0.0004444400000000, 0.0010336900000000 ] - [ -0.0000435500000000, 0.0005141600000000, -0.0009998000000000 ] - [ 0.0005106600000000, -0.0002417700000000, 0.0002905400000000 ] - [ 0.0038798600000000, 0.0070179100000000, 0.0014978400000000 ] - [ -0.0001068200000000, -0.0008307000000000, -0.0040051400000000 ] - [ -0.0044443300000000, -0.0004660500000000, 0.0045194600000000 ] - [ 0.0019306100000000, -0.0012399300000000, -0.0012765200000000 ] - [ -0.0211505300000000, 0.0118312900000000, 0.0154811300000000 ] - [ 0.0024582000000000, 0.0022902700000000, -0.0049648200000000 ] - [ 0.0071380600000000, 0.0009564600000000, 0.0020430200000000 ] - [ -0.0012297400000000, 0.0014164300000000, -0.0008376100000000 ] - [ -0.0003371900000000, -0.0001911500000000, 0.0034706400000000 ] - [ 0.0019012800000000, -0.0010946800000000, 0.0006204000000000 ] - [ -0.0168579600000000, 0.0029106700000000, 0.0110948000000000 ] - [ 0.0026708700000000, 0.0001662900000000, -0.0051444800000000 ] - [ 0.0003330800000000, 0.0065520000000000, 0.0060230800000000 ] - [ 0.0004452100000000, 0.0006723900000000, -0.0013492400000000 ] - [ 0.0051038300000000, -0.0021676000000000, -0.0006190700000000 ] - [ -0.0028041400000000, 0.0014398900000000, -0.0012725400000000 ] - [ 0.0014152900000000, 0.0008859000000000, 0.0004905500000000 ] - [ -0.0016373500000000, 0.0008026000000000, -0.0009007700000000 ] - [ -0.0031569100000000, -0.0032703500000000, 0.0044562400000000 ] - [ 0.0020085800000000, 0.0008970400000000, -0.0013300000000000 ] - [ 0.0014951500000000, -0.0010127500000000, -0.0001846300000000 ] - [ 0.0003083200000000, -0.0041611700000000, -0.0017714400000000 ] - [ 0.0010327600000000, -0.0015728600000000, 0.0004706500000000 ] - [ -0.0017103300000000, -0.0010687100000000, -0.0007328100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0147831800000000, -0.0428872700000000, -0.0284995300000000 ] - [ -0.0009216800000000, -0.0000165300000000, 0.0011381700000000 ] - [ 0.0000960200000000, -0.0005298500000000, -0.0001452300000000 ] - [ 0.0003486800000000, -0.0006735700000000, 0.0002296000000000 ] - [ 0.0006067100000000, -0.0002565100000000, -0.0012037600000000 ] - [ 0.0003068200000000, 0.0002832500000000, -0.0001046800000000 ] - [ -0.0031914800000000, -0.0022949000000000, 0.0039712100000000 ] - [ -0.0043759100000000, -0.0022880100000000, 0.0059569000000000 ] - [ 0.0001743500000000, 0.0000778600000000, -0.0000588300000000 ] - [ -0.0004439500000000, -0.0002782600000000, 0.0008105000000000 ] - [ 0.0002815700000000, 0.0021912500000000, 0.0027493500000000 ] - [ 0.0003834700000000, -0.0004823000000000, -0.0008621800000000 ] - [ 0.0048626200000000, -0.0002693200000000, 0.0045361500000000 ] - [ -0.0004526500000000, 0.0002287200000000, -0.0000194600000000 ] - [ -0.0051151100000000, -0.0004724600000000, -0.0014966800000000 ] - [ 0.0003225500000000, -0.0004381800000000, 0.0002714800000000 ] - [ 0.0026697300000000, -0.0019007800000000, -0.0040309500000000 ] - [ -0.0000127600000000, 0.0002996900000000, 0.0000684700000000 ] - [ -0.0008064600000000, -0.0010841300000000, -0.0004051500000000 ] - [ -0.0005313500000000, -0.0001211100000000, 0.0002294300000000 ] - [ -0.0002460800000000, -0.0006940000000000, 0.0000438200000000 ] - [ -0.0001785300000000, -0.0003556300000000, 0.0005000700000000 ] - [ 0.0038462100000000, -0.0036518000000000, -0.0037936600000000 ] - [ 0.0002484100000000, -0.0001137200000000, 0.0001773000000000 ] - [ 0.0009832200000000, 0.0005953000000000, -0.0006423900000000 ] - [ -0.0002950600000000, 0.0003387800000000, -0.0002427700000000 ] - [ -0.0007968500000000, 0.0006414700000000, 0.0001747900000000 ] - [ -0.0002843600000000, 0.0002971900000000, 0.0005759100000000 ] - [ -0.0002466300000000, -0.0002176100000000, 0.0003849600000000 ] - [ 0.0002326900000000, 0.0000544300000000, 0.0006556200000000 ] - [ 0.0014118000000000, 0.0003216800000000, -0.0010591700000000 ] - [ -0.0002421300000000, -0.0000537800000000, -0.0003001900000000 ] - [ 0.0001431600000000, 0.0003684700000000, 0.0003283800000000 ] - [ -0.0000720700000000, -0.0001514600000000, -0.0001549900000000 ] - [ -0.0001374000000000, 0.0003437100000000, -0.0003131800000000 ] - [ 0.0000403600000000, -0.0001607900000000, 0.0001969400000000 ] - [ -0.0005958600000000, 0.0002986400000000, -0.0003211100000000 ] - [ 0.0018011800000000, -0.0033734600000000, 0.0012482400000000 ] - [ -0.0001343100000000, -0.0002668400000000, -0.0000844200000000 ] - [ 0.0005534700000000, 0.0004260300000000, 0.0008372500000000 ] - [ 0.0006577700000000, -0.0008761200000000, 0.0007122100000000 ] - [ 0.0005404300000000, -0.0008171000000000, 0.0008671800000000 ] - [ 0.0014347500000000, -0.0034978300000000, -0.0033834500000000 ] - [ -0.0002807100000000, -0.0001763400000000, -0.0000500200000000 ] - [ -0.0006797800000000, 0.0001609600000000, 0.0004899900000000 ] - [ -0.0003144000000000, -0.0002950600000000, -0.0002108600000000 ] - [ -0.0022424400000000, 0.0080878000000000, -0.0051235200000000 ] - [ 0.0002970700000000, -0.0002748000000000, 0.0002814100000000 ] - [ -0.0004446700000000, -0.0001430200000000, 0.0003600100000000 ] - [ -0.0003677600000000, -0.0001702300000000, 0.0005507800000000 ] - [ 0.0012397700000000, 0.0008287800000000, -0.0014162100000000 ] - [ 0.0001157800000000, -0.0003544400000000, -0.0000869700000000 ] - [ -0.0001495800000000, 0.0012981600000000, 0.0001046900000000 ] - [ -0.0000057200000000, 0.0005649800000000, 0.0001567700000000 ] - [ -0.0002817400000000, 0.0004801700000000, 0.0002480800000000 ] - [ -0.0002511100000000, 0.0004797200000000, 0.0001430000000000 ] - [ -0.0003181600000000, 0.0003328900000000, -0.0003782900000000 ] - [ -0.0004406300000000, -0.0001030000000000, 0.0009183700000000 ] - [ 0.0003241200000000, -0.0000093500000000, -0.0003088400000000 ] - [ 0.0006912600000000, 0.0004052900000000, 0.0000946300000000 ] - [ -0.0003219600000000, 0.0003796900000000, -0.0000962700000000 ] - [ 0.0004722000000000, 0.0005446900000000, 0.0002126700000000 ] - [ -0.0008293800000000, 0.0000978400000000, -0.0003792300000000 ] - [ 0.0000541100000000, -0.0002700000000000, 0.0001023700000000 ] - [ 0.0001192100000000, 0.0005282100000000, -0.0002249100000000 ] - [ 0.0004990700000000, 0.0000443900000000, -0.0002326600000000 ] - [ -0.0005529100000000, 0.0004131600000000, 0.0002728900000000 ] - [ -0.0001536700000000, 0.0004528100000000, 0.0000837600000000 ] - [ -0.0006636800000000, 0.0017054100000000, -0.0001440300000000 ] - [ -0.0005092000000000, 0.0000771600000000, 0.0002513400000000 ] - [ 0.0006699700000000, 0.0006004600000000, -0.0001700900000000 ] - [ 0.0004890700000000, 0.0001500900000000, -0.0000969000000000 ] - [ 0.0001652100000000, 0.0001788700000000, -0.0004356000000000 ] - [ 0.0003112600000000, 0.0001040200000000, -0.0006232600000000 ] - [ -0.0036001700000000, 0.0013190600000000, 0.0006509800000000 ] - [ 0.0001357100000000, -0.0001011700000000, 0.0006339800000000 ] - [ 0.0070752200000000, 0.0050895900000000, 0.0039975700000000 ] - [ -0.0006701600000000, -0.0003969400000000, 0.0006098000000000 ] - [ 0.0002574800000000, -0.0003035500000000, -0.0006499500000000 ] - [ 0.0003837600000000, -0.0003238800000000, -0.0003409700000000 ] - [ -0.0000430700000000, -0.0002412700000000, 0.0000030100000000 ] - [ -0.0003856800000000, 0.0057569400000000, 0.0030416300000000 ] - [ -0.0035390700000000, 0.0114088100000000, 0.0009635500000000 ] - [ -0.0001175300000000, -0.0004800300000000, 0.0003711800000000 ] - [ -0.0004644300000000, 0.0009605400000000, -0.0008956100000000 ] - [ -0.0005206200000000, 0.0006614800000000, -0.0007149600000000 ] - [ 0.0010148600000000, 0.0018810700000000, 0.0010349800000000 ] - [ 0.0003569400000000, 0.0005801800000000, 0.0007710000000000 ] - [ 0.0002050600000000, 0.0001588000000000, 0.0000511400000000 ] - [ 0.0002328500000000, -0.0000508200000000, 0.0005962400000000 ] - [ -0.0002665800000000, -0.0001229200000000, -0.0005273000000000 ] - [ -0.0001492900000000, 0.0000392000000000, -0.0001286100000000 ] - [ -0.0002848000000000, 0.0001069800000000, -0.0012411900000000 ] - [ -0.0004951400000000, 0.0002855000000000, 0.0007467200000000 ] - [ 0.0001691700000000, 0.0002984100000000, -0.0006961300000000 ] - [ 0.0004479900000000, -0.0000632400000000, -0.0000176100000000 ] - [ -0.0018224000000000, 0.0007839500000000, 0.0017252700000000 ] - [ 0.0001842200000000, -0.0001671800000000, -0.0024441400000000 ] - [ -0.0006836700000000, -0.0033047100000000, 0.0050685700000000 ] - [ 0.0009027300000000, -0.0012504900000000, -0.0007895200000000 ] - [ -0.0149606200000000, 0.0234231800000000, 0.0180624800000000 ] - [ 0.0007945600000000, 0.0019365200000000, -0.0026685000000000 ] - [ 0.0032366600000000, 0.0022066400000000, 0.0017352300000000 ] - [ 0.0000395800000000, 0.0019181800000000, -0.0004787500000000 ] - [ -0.0025672800000000, 0.0011113100000000, 0.0000964800000000 ] - [ 0.0009665500000000, -0.0003022900000000, 0.0001301000000000 ] - [ 0.0010167600000000, 0.0082719900000000, -0.0019882200000000 ] - [ 0.0012047700000000, 0.0006052100000000, -0.0027842100000000 ] - [ -0.0045272800000000, -0.0001325900000000, 0.0020920600000000 ] - [ 0.0001680000000000, 0.0009168100000000, -0.0009747400000000 ] - [ 0.0022919200000000, -0.0013165500000000, -0.0003138200000000 ] - [ -0.0011507400000000, 0.0008404900000000, 0.0004831500000000 ] - [ 0.0001819200000000, 0.0001569100000000, 0.0002321400000000 ] - [ -0.0010480300000000, 0.0001773700000000, -0.0009819700000000 ] - [ -0.0001483500000000, -0.0072950000000000, 0.0038654300000000 ] - [ 0.0012076200000000, 0.0007817600000000, -0.0004847100000000 ] - [ 0.0009351900000000, -0.0022327300000000, 0.0003782900000000 ] - [ 0.0007948800000000, -0.0043227900000000, -0.0008079000000000 ] - [ 0.0001262300000000, -0.0020814800000000, -0.0000959200000000 ] - [ -0.0011748300000000, -0.0018497200000000, -0.0011515000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0150163000000000, 0.0420438700000000, 0.0285603300000000 ] - [ 0.0002613400000000, -0.0005887600000000, -0.0004627800000000 ] - [ 0.0005606200000000, -0.0000769100000000, -0.0005260200000000 ] - [ 0.0003088500000000, 0.0000661600000000, -0.0008986900000000 ] - [ 0.0000529100000000, 0.0008632600000000, 0.0005291500000000 ] - [ 0.0003496200000000, 0.0003259500000000, -0.0005644800000000 ] - [ 0.0025183000000000, 0.0028843400000000, -0.0032790500000000 ] - [ 0.0036996500000000, 0.0028916300000000, -0.0052583900000000 ] - [ -0.0009528500000000, -0.0001402000000000, 0.0006711800000000 ] - [ -0.0003350100000000, 0.0002100800000000, -0.0001897700000000 ] - [ 0.0005000500000000, -0.0022288000000000, -0.0033303100000000 ] - [ 0.0003956900000000, 0.0004158200000000, 0.0002449700000000 ] - [ -0.0048487200000000, 0.0009008200000000, -0.0045355100000000 ] - [ 0.0004517900000000, 0.0003749800000000, 0.0000192700000000 ] - [ 0.0051034700000000, -0.0001280900000000, 0.0014928700000000 ] - [ -0.0003195700000000, -0.0001653900000000, -0.0002691000000000 ] - [ -0.0018207000000000, 0.0019323700000000, 0.0036611400000000 ] - [ 0.0008381200000000, -0.0002538300000000, -0.0003916000000000 ] - [ -0.0000205200000000, 0.0011219300000000, 0.0007282500000000 ] - [ -0.0002952000000000, 0.0001659000000000, 0.0000944400000000 ] - [ -0.0005812100000000, 0.0006512700000000, 0.0002792300000000 ] - [ -0.0006461200000000, 0.0003101400000000, -0.0001743700000000 ] - [ -0.0030443400000000, 0.0036239200000000, 0.0034755700000000 ] - [ 0.0005779300000000, 0.0000705800000000, -0.0004988600000000 ] - [ -0.0005853200000000, -0.0001445200000000, -0.0003120200000000 ] - [ 0.0006875600000000, 0.0001127300000000, -0.0007097600000000 ] - [ 0.0003991400000000, -0.0001874500000000, 0.0007755400000000 ] - [ -0.0001099400000000, 0.0001555100000000, 0.0003776700000000 ] - [ -0.0001482700000000, -0.0002332400000000, 0.0005680700000000 ] - [ -0.0006236900000000, -0.0005034900000000, 0.0002977500000000 ] - [ -0.0010267100000000, -0.0007755200000000, 0.0001089600000000 ] - [ 0.0006339900000000, -0.0003967800000000, -0.0006522500000000 ] - [ -0.0001427900000000, -0.0003652600000000, -0.0003270500000000 ] - [ 0.0000724100000000, 0.0001529500000000, 0.0001553500000000 ] - [ 0.0001367100000000, -0.0003426800000000, 0.0003123800000000 ] - [ -0.0000402000000000, 0.0001592200000000, -0.0001952800000000 ] - [ -0.0001069400000000, 0.0004953900000000, -0.0007514800000000 ] - [ -0.0024950700000000, 0.0041631400000000, -0.0023244100000000 ] - [ 0.0008330500000000, 0.0010581500000000, 0.0011543800000000 ] - [ 0.0001493200000000, 0.0003701700000000, 0.0002383900000000 ] - [ 0.0000428400000000, 0.0000833600000000, 0.0003589300000000 ] - [ 0.0001616600000000, 0.0000230400000000, 0.0002080500000000 ] - [ -0.0021529500000000, 0.0026636400000000, 0.0022961400000000 ] - [ -0.0004199200000000, -0.0006149700000000, -0.0010213400000000 ] - [ -0.0000998800000000, -0.0000930400000000, 0.0001273300000000 ] - [ -0.0004638900000000, 0.0003602900000000, 0.0008260100000000 ] - [ 0.0029418300000000, -0.0078717600000000, 0.0044654400000000 ] - [ 0.0004815800000000, 0.0003399300000000, -0.0008941300000000 ] - [ -0.0002121000000000, -0.0004647700000000, 0.0003100200000000 ] - [ -0.0002900900000000, -0.0004366500000000, 0.0001220400000000 ] - [ -0.0005849500000000, -0.0014375600000000, 0.0007496300000000 ] - [ 0.0005405800000000, -0.0002527500000000, -0.0005836300000000 ] - [ 0.0008147700000000, -0.0006985700000000, -0.0007844400000000 ] - [ 0.0006610700000000, 0.0000444900000000, -0.0008252300000000 ] - [ -0.0003751500000000, 0.0001278700000000, 0.0004218100000000 ] - [ -0.0004058200000000, 0.0001276000000000, 0.0005291900000000 ] - [ -0.0004605700000000, -0.0004032100000000, 0.0009938400000000 ] - [ -0.0003381300000000, 0.0000346500000000, -0.0002981800000000 ] - [ 0.0004548800000000, -0.0000580200000000, -0.0003095900000000 ] - [ 0.0000899700000000, -0.0004720300000000, -0.0007118800000000 ] - [ 0.0003200500000000, 0.0002239700000000, 0.0000956900000000 ] - [ -0.0004708300000000, 0.0000589300000000, -0.0002116500000000 ] - [ 0.0008365100000000, -0.0007016200000000, 0.0003812700000000 ] - [ -0.0000543600000000, -0.0003327900000000, -0.0001018700000000 ] - [ 0.0007048900000000, -0.0004793900000000, -0.0000995300000000 ] - [ 0.0003281700000000, 0.0000000500000000, -0.0000898400000000 ] - [ -0.0002718500000000, -0.0003650200000000, 0.0000502300000000 ] - [ -0.0006728000000000, -0.0004076400000000, 0.0002408300000000 ] - [ -0.0001570400000000, -0.0017556400000000, 0.0004678900000000 ] - [ -0.0003168300000000, -0.0001211200000000, 0.0000728600000000 ] - [ 0.0001563800000000, -0.0006469400000000, -0.0001541300000000 ] - [ 0.0003371800000000, -0.0001942400000000, -0.0002267100000000 ] - [ 0.0002278400000000, 0.0002731700000000, -0.0005173200000000 ] - [ 0.0000844600000000, 0.0003489600000000, -0.0003298000000000 ] - [ 0.0031752000000000, -0.0008535400000000, 0.0002970700000000 ] - [ -0.0005296600000000, 0.0005538700000000, 0.0003199700000000 ] - [ -0.0073940000000000, -0.0054697100000000, -0.0029587000000000 ] - [ 0.0002733200000000, -0.0000550100000000, 0.0003439300000000 ] - [ 0.0001339400000000, -0.0001482800000000, -0.0003047000000000 ] - [ 0.0000109200000000, -0.0001277700000000, -0.0006116400000000 ] - [ 0.0000427400000000, 0.0002383600000000, -0.0000035400000000 ] - [ 0.0003870900000000, -0.0057641900000000, -0.0030501000000000 ] - [ 0.0036533200000000, -0.0116042200000000, -0.0010443300000000 ] - [ 0.0001171000000000, 0.0004786900000000, -0.0003695300000000 ] - [ -0.0002378800000000, -0.0001652900000000, -0.0001803100000000 ] - [ -0.0001804000000000, 0.0001317100000000, -0.0003582400000000 ] - [ -0.0003139400000000, -0.0010888600000000, 0.0000337400000000 ] - [ 0.0003448400000000, 0.0002150900000000, 0.0003038100000000 ] - [ 0.0004952300000000, -0.0009511300000000, 0.0010229700000000 ] - [ 0.0004682300000000, -0.0007399600000000, 0.0004766200000000 ] - [ -0.0004364900000000, -0.0006708000000000, -0.0005476700000000 ] - [ -0.0005504600000000, -0.0008289800000000, -0.0009419200000000 ] - [ -0.0004938800000000, -0.0000391600000000, 0.0018672200000000 ] - [ -0.0002842300000000, -0.0002160200000000, -0.0001270200000000 ] - [ 0.0006103600000000, -0.0002271800000000, 0.0000739200000000 ] - [ 0.0003310300000000, 0.0001304000000000, -0.0005971100000000 ] - [ 0.0018305200000000, 0.0008041300000000, -0.0017233800000000 ] - [ -0.0001841500000000, 0.0017552200000000, 0.0024278400000000 ] - [ 0.0006686700000000, 0.0017216000000000, -0.0050292500000000 ] - [ -0.0008979000000000, -0.0003458700000000, 0.0007834100000000 ] - [ 0.0133359200000000, -0.0212526100000000, -0.0185045200000000 ] - [ -0.0020184600000000, 0.0001446300000000, 0.0017006700000000 ] - [ -0.0019901900000000, -0.0001283500000000, -0.0007779700000000 ] - [ 0.0011902000000000, 0.0001613300000000, 0.0014190300000000 ] - [ 0.0037848500000000, -0.0031821000000000, 0.0008501700000000 ] - [ 0.0002706000000000, -0.0017697800000000, 0.0008175600000000 ] - [ -0.0023303400000000, -0.0103262000000000, 0.0011638600000000 ] - [ -0.0024320100000000, -0.0026720500000000, 0.0018238800000000 ] - [ 0.0045130800000000, 0.0017580300000000, -0.0020605600000000 ] - [ -0.0001654200000000, 0.0006834500000000, 0.0009691800000000 ] - [ -0.0022780000000000, -0.0002876300000000, 0.0003149000000000 ] - [ 0.0011475700000000, -0.0024405700000000, -0.0004924600000000 ] - [ -0.0014176800000000, 0.0019139000000000, -0.0011782800000000 ] - [ -0.0001884300000000, 0.0018903200000000, 0.0000304300000000 ] - [ 0.0013758800000000, 0.0094032100000000, -0.0029306600000000 ] - [ 0.0000304100000000, 0.0012897300000000, 0.0014269600000000 ] - [ 0.0002965400000000, 0.0001639500000000, 0.0005780200000000 ] - [ 0.0004432200000000, 0.0022473200000000, 0.0017472100000000 ] - [ -0.0013536900000000, 0.0000040300000000, -0.0008481700000000 ] - [ -0.0000621500000000, -0.0002252400000000, 0.0001960700000000 ]- atom: 1 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ 0.0690005600000000, -0.0325651600000000, -0.0947098000000000 ] - [ -0.0022570500000000, 0.0006879500000000, 0.0029645900000000 ] - [ -0.0004682700000000, -0.0005962000000000, 0.0000272100000000 ] - [ 0.0007091900000000, -0.0007502800000000, 0.0006778400000000 ] - [ 0.0008468900000000, -0.0005605800000000, -0.0025467900000000 ] - [ 0.0001774000000000, 0.0005034000000000, 0.0005829000000000 ] - [ -0.0081214900000000, -0.0065658500000000, 0.0102535600000000 ] - [ -0.0077613800000000, -0.0043235800000000, 0.0106194900000000 ] - [ -0.0000573700000000, 0.0008605600000000, -0.0027513000000000 ] - [ -0.0004813900000000, -0.0007667400000000, 0.0019809800000000 ] - [ 0.0004908800000000, 0.0083716200000000, 0.0109576400000000 ] - [ -0.0005369000000000, -0.0006096900000000, 0.0005515300000000 ] - [ 0.0135422600000000, 0.0021345300000000, 0.0061943000000000 ] - [ -0.0014357500000000, 0.0002241700000000, 0.0000717400000000 ] - [ -0.0115803700000000, 0.0000316100000000, -0.0034826300000000 ] - [ 0.0009143900000000, -0.0005496400000000, 0.0010842900000000 ] - [ 0.0057484600000000, -0.0140169000000000, 0.0051975700000000 ] - [ -0.0007791200000000, 0.0009912900000000, 0.0004137400000000 ] - [ 0.0003489800000000, -0.0006776900000000, -0.0004463500000000 ] - [ -0.0007642600000000, -0.0001862300000000, 0.0003228100000000 ] - [ -0.0018394700000000, 0.0001176800000000, -0.0005148600000000 ] - [ 0.0003188900000000, -0.0007685600000000, 0.0011821300000000 ] - [ -0.0143039700000000, -0.0146219300000000, 0.0032628000000000 ] - [ 0.0000156500000000, -0.0000047100000000, 0.0009361100000000 ] - [ 0.0006577600000000, -0.0002915200000000, -0.0005339500000000 ] - [ -0.0012613100000000, 0.0002724100000000, 0.0001363600000000 ] - [ 0.0003921300000000, 0.0002183800000000, -0.0003232100000000 ] - [ -0.0004990200000000, 0.0003528200000000, 0.0007820700000000 ] - [ -0.0020647100000000, -0.0008378100000000, 0.0005790800000000 ] - [ 0.0011816600000000, 0.0004609300000000, 0.0009410400000000 ] - [ 0.0027784600000000, -0.0013970700000000, -0.0017291600000000 ] - [ -0.0011794400000000, 0.0002688900000000, 0.0000798800000000 ] - [ 0.0003386400000000, 0.0007083200000000, 0.0005206200000000 ] - [ -0.0001212000000000, -0.0002300000000000, -0.0002436900000000 ] - [ -0.0002931200000000, 0.0009269500000000, -0.0008636300000000 ] - [ 0.0001012700000000, -0.0005958700000000, 0.0006777200000000 ] - [ -0.0012976000000000, 0.0004624400000000, -0.0000421600000000 ] - [ 0.0041756600000000, -0.0066367200000000, 0.0087515300000000 ] - [ -0.0012671600000000, -0.0011065300000000, -0.0012047800000000 ] - [ 0.0014480000000000, 0.0014563400000000, 0.0023449700000000 ] - [ 0.0004940100000000, -0.0001966800000000, -0.0002263700000000 ] - [ 0.0007692500000000, -0.0011543200000000, 0.0012585100000000 ] - [ -0.0118109200000000, -0.0114623100000000, -0.0077050000000000 ] - [ -0.0000976400000000, 0.0004761500000000, 0.0009876900000000 ] - [ -0.0011760800000000, 0.0003626900000000, 0.0006717900000000 ] - [ 0.0001688100000000, -0.0002124500000000, 0.0009970400000000 ] - [ 0.0016711100000000, 0.0078936800000000, -0.0117343900000000 ] - [ 0.0000608900000000, -0.0009453800000000, 0.0016039200000000 ] - [ -0.0006117100000000, -0.0002164100000000, 0.0000687200000000 ] - [ -0.0003337100000000, -0.0001088200000000, 0.0010059500000000 ] - [ 0.0019934700000000, 0.0011121100000000, -0.0021599400000000 ] - [ -0.0004926800000000, -0.0006311500000000, 0.0006118800000000 ] - [ 0.0004729100000000, 0.0009510900000000, -0.0009780400000000 ] - [ -0.0007343600000000, 0.0008976400000000, 0.0012425800000000 ] - [ -0.0001764500000000, 0.0005056000000000, 0.0001375000000000 ] - [ -0.0001925900000000, 0.0004025600000000, 0.0001250600000000 ] - [ -0.0006623500000000, -0.0004282200000000, -0.0006491400000000 ] - [ -0.0005002900000000, -0.0004420200000000, 0.0021065500000000 ] - [ 0.0002875100000000, -0.0000404000000000, -0.0002322800000000 ] - [ 0.0009238400000000, 0.0000817600000000, -0.0006662500000000 ] - [ -0.0012033500000000, 0.0003542900000000, -0.0002794900000000 ] - [ 0.0015509600000000, 0.0005683300000000, 0.0005805600000000 ] - [ -0.0005166500000000, 0.0000650800000000, -0.0006713000000000 ] - [ 0.0001376000000000, -0.0002921900000000, 0.0003487800000000 ] - [ -0.0005074900000000, 0.0012345000000000, -0.0004581600000000 ] - [ 0.0013177300000000, -0.0010183500000000, 0.0001226900000000 ] - [ -0.0008092400000000, 0.0008373300000000, 0.0002735600000000 ] - [ -0.0001664700000000, 0.0001070200000000, 0.0003407500000000 ] - [ 0.0000128800000000, 0.0008032400000000, -0.0004382000000000 ] - [ -0.0006546000000000, 0.0001134600000000, 0.0004713000000000 ] - [ 0.0001662200000000, -0.0001771400000000, -0.0004072700000000 ] - [ 0.0006725300000000, 0.0002905200000000, 0.0000990800000000 ] - [ -0.0004156200000000, 0.0000878100000000, -0.0004599900000000 ] - [ 0.0017677400000000, 0.0003886400000000, -0.0005139100000000 ] - [ -0.0118045400000000, 0.0044776700000000, 0.0002129700000000 ] - [ -0.0002066200000000, -0.0003041200000000, 0.0014175100000000 ] - [ 0.0131812600000000, 0.0061101500000000, -0.0003799400000000 ] - [ -0.0017639200000000, -0.0007575600000000, 0.0009439300000000 ] - [ -0.0014622200000000, -0.0000998400000000, -0.0009829700000000 ] - [ 0.0009009600000000, -0.0004251800000000, -0.0000123400000000 ] - [ -0.0003513100000000, -0.0008133200000000, 0.0002073500000000 ] - [ -0.0009101000000000, 0.0133761400000000, 0.0074804200000000 ] - [ 0.0004595800000000, 0.0143416200000000, -0.0058980100000000 ] - [ -0.0004410000000000, -0.0014029000000000, 0.0012476900000000 ] - [ 0.0000413200000000, 0.0002525100000000, -0.0002703400000000 ] - [ -0.0007806600000000, 0.0007415400000000, -0.0008068000000000 ] - [ 0.0007952300000000, 0.0007208800000000, -0.0002015400000000 ] - [ 0.0002956600000000, 0.0008078200000000, 0.0011966900000000 ] - [ 0.0003159200000000, -0.0004995700000000, 0.0004990700000000 ] - [ 0.0000648000000000, 0.0002623100000000, 0.0007765000000000 ] - [ -0.0010132600000000, -0.0015367600000000, -0.0019380500000000 ] - [ 0.0002790600000000, 0.0007731100000000, 0.0007282600000000 ] - [ 0.0004621300000000, -0.0015743700000000, -0.0016751400000000 ] - [ -0.0007359300000000, 0.0007630500000000, 0.0015490200000000 ] - [ -0.0001504000000000, 0.0009216100000000, -0.0017566200000000 ] - [ 0.0005153200000000, -0.0007363000000000, 0.0014269700000000 ] - [ 0.0049152100000000, 0.0085779600000000, 0.0039650800000000 ] - [ 0.0002379500000000, -0.0021540100000000, -0.0073809600000000 ] - [ -0.0068069100000000, 0.0036224700000000, 0.0059640600000000 ] - [ 0.0026714000000000, -0.0015723300000000, -0.0023025300000000 ] - [ -0.0251839500000000, 0.0186249700000000, 0.0309196200000000 ] - [ 0.0045515600000000, 0.0031890600000000, -0.0080058300000000 ] - [ 0.0088269500000000, 0.0015486100000000, 0.0041592200000000 ] - [ -0.0018684900000000, 0.0017337100000000, -0.0039571100000000 ] - [ -0.0065663600000000, 0.0002074100000000, 0.0023561100000000 ] - [ 0.0011249900000000, -0.0007278100000000, -0.0005175200000000 ] - [ -0.0199358300000000, 0.0064255300000000, 0.0296416700000000 ] - [ 0.0049505900000000, 0.0010276000000000, -0.0080049900000000 ] - [ -0.0041094500000000, 0.0046639600000000, 0.0091919200000000 ] - [ 0.0003550700000000, 0.0009199400000000, -0.0030423400000000 ] - [ 0.0072992100000000, -0.0030643200000000, -0.0004288300000000 ] - [ -0.0041191900000000, 0.0047292200000000, -0.0050882600000000 ] - [ 0.0014385500000000, 0.0005349000000000, 0.0014040000000000 ] - [ -0.0022703200000000, 0.0002624700000000, -0.0024530100000000 ] - [ -0.0037838500000000, -0.0047177300000000, 0.0081809900000000 ] - [ 0.0026682600000000, 0.0007611000000000, -0.0027620200000000 ] - [ 0.0022688900000000, -0.0012213500000000, 0.0003735500000000 ] - [ 0.0008769600000000, -0.0061544900000000, -0.0033158300000000 ] - [ 0.0009570900000000, -0.0018842400000000, 0.0013515800000000 ] - [ -0.0024116300000000, -0.0013298100000000, -0.0021895900000000 ]- atom: 1 displacement: [ 0.0058932745627231, 0.0000000000000000, -0.0080789426862902 ] forces: - [ -0.0696199900000000, 0.0311284100000000, 0.0958510000000000 ] - [ 0.0016101300000000, -0.0012998900000000, -0.0022970200000000 ] - [ 0.0011157700000000, -0.0000135400000000, -0.0006993700000000 ] - [ -0.0000629900000000, 0.0001396500000000, -0.0013419700000000 ] - [ -0.0001831000000000, 0.0011649900000000, 0.0018661500000000 ] - [ 0.0004720500000000, 0.0001052400000000, -0.0012604900000000 ] - [ 0.0075421300000000, 0.0072529100000000, -0.0096689600000000 ] - [ 0.0070796800000000, 0.0049002600000000, -0.0099025000000000 ] - [ -0.0007039000000000, -0.0009245900000000, 0.0033665700000000 ] - [ -0.0002955000000000, 0.0007024100000000, -0.0013796100000000 ] - [ 0.0002741700000000, -0.0085368900000000, -0.0116880800000000 ] - [ 0.0013130700000000, 0.0005328400000000, -0.0011727100000000 ] - [ -0.0136899700000000, -0.0015427100000000, -0.0061612100000000 ] - [ 0.0014299100000000, 0.0003714200000000, -0.0000744100000000 ] - [ 0.0115149800000000, -0.0006348600000000, 0.0034515800000000 ] - [ -0.0009268700000000, -0.0000447100000000, -0.0010909800000000 ] - [ -0.0049909500000000, 0.0142188900000000, -0.0055539900000000 ] - [ 0.0016034400000000, -0.0009471700000000, -0.0007357800000000 ] - [ -0.0011733400000000, 0.0007118900000000, 0.0007841200000000 ] - [ -0.0000677300000000, 0.0002252200000000, -0.0000019400000000 ] - [ 0.0010151000000000, -0.0001666600000000, 0.0008363200000000 ] - [ -0.0011561600000000, 0.0007353900000000, -0.0008649500000000 ] - [ 0.0149387900000000, 0.0143973800000000, -0.0035458200000000 ] - [ 0.0008137700000000, -0.0000377100000000, -0.0012660300000000 ] - [ -0.0002723300000000, 0.0007476100000000, -0.0004209800000000 ] - [ 0.0016552800000000, 0.0001874600000000, -0.0010958700000000 ] - [ -0.0007805600000000, 0.0002354500000000, 0.0012871300000000 ] - [ 0.0000984300000000, 0.0001065500000000, 0.0001775100000000 ] - [ 0.0016730500000000, 0.0003815400000000, 0.0003805000000000 ] - [ -0.0015918000000000, -0.0009242600000000, 0.0000205800000000 ] - [ -0.0023699100000000, 0.0009520100000000, 0.0007624800000000 ] - [ 0.0015820100000000, -0.0007310500000000, -0.0010425200000000 ] - [ -0.0003397200000000, -0.0007025200000000, -0.0005145400000000 ] - [ 0.0001185600000000, 0.0002294300000000, 0.0002429200000000 ] - [ 0.0002936300000000, -0.0009230300000000, 0.0008614400000000 ] - [ -0.0001019700000000, 0.0005970500000000, -0.0006793400000000 ] - [ 0.0006092100000000, 0.0003374800000000, -0.0010290000000000 ] - [ -0.0048200200000000, 0.0073887900000000, -0.0097778400000000 ] - [ 0.0019696800000000, 0.0019142800000000, 0.0022821200000000 ] - [ -0.0007532400000000, -0.0006571300000000, -0.0012784300000000 ] - [ 0.0001885900000000, -0.0006039500000000, 0.0012889300000000 ] - [ -0.0000679100000000, 0.0003482700000000, -0.0001804600000000 ] - [ 0.0112138300000000, 0.0107665400000000, 0.0067474500000000 ] - [ -0.0005969800000000, -0.0012756600000000, -0.0020549200000000 ] - [ 0.0003970300000000, -0.0002927800000000, -0.0000589200000000 ] - [ -0.0009490100000000, 0.0002847500000000, -0.0003759600000000 ] - [ -0.0008396700000000, -0.0078796300000000, 0.0110669400000000 ] - [ 0.0007140900000000, 0.0010203500000000, -0.0022246300000000 ] - [ -0.0000396500000000, -0.0003928600000000, 0.0006059600000000 ] - [ -0.0003195900000000, -0.0004999400000000, -0.0003316700000000 ] - [ -0.0013332500000000, -0.0017123900000000, 0.0014737500000000 ] - [ 0.0011434600000000, 0.0000221100000000, -0.0012843400000000 ] - [ 0.0001683300000000, -0.0003389700000000, 0.0003179100000000 ] - [ 0.0013865800000000, -0.0002884900000000, -0.0019177400000000 ] - [ -0.0004745300000000, 0.0001016700000000, 0.0005392100000000 ] - [ -0.0004613700000000, 0.0002060400000000, 0.0005482500000000 ] - [ -0.0001172500000000, 0.0003536200000000, 0.0012735200000000 ] - [ -0.0002745500000000, 0.0003732700000000, -0.0014910900000000 ] - [ 0.0004896100000000, -0.0000275700000000, -0.0003772300000000 ] - [ -0.0001516700000000, -0.0001582700000000, 0.0000455000000000 ] - [ 0.0012064200000000, 0.0002422200000000, 0.0002824700000000 ] - [ -0.0015482800000000, 0.0000284100000000, -0.0005816600000000 ] - [ 0.0005029600000000, -0.0006595900000000, 0.0006717600000000 ] - [ -0.0001336300000000, -0.0003044200000000, -0.0003471900000000 ] - [ 0.0013425100000000, -0.0012026100000000, 0.0001390500000000 ] - [ -0.0004924100000000, 0.0010635600000000, -0.0004484900000000 ] - [ -0.0000208500000000, -0.0008077100000000, 0.0000500400000000 ] - [ -0.0006577300000000, -0.0000592600000000, -0.0000215500000000 ] - [ -0.0008462100000000, -0.0008481400000000, 0.0007610200000000 ] - [ -0.0001715700000000, -0.0001563000000000, -0.0001476400000000 ] - [ 0.0006563200000000, 0.0001292500000000, 0.0000843400000000 ] - [ 0.0001566700000000, -0.0003305300000000, -0.0004197100000000 ] - [ 0.0008281600000000, 0.0003742700000000, -0.0005007600000000 ] - [ -0.0013794100000000, 0.0000680600000000, -0.0004548600000000 ] - [ 0.0115287500000000, -0.0040632000000000, 0.0007666200000000 ] - [ -0.0001791200000000, 0.0007573300000000, -0.0004579300000000 ] - [ -0.0135277700000000, -0.0066107300000000, 0.0012708200000000 ] - [ 0.0013804700000000, 0.0003044600000000, 0.0000160100000000 ] - [ 0.0018457100000000, -0.0003543200000000, 0.0000261900000000 ] - [ -0.0005061900000000, -0.0000327600000000, -0.0009469300000000 ] - [ 0.0003507100000000, 0.0008274500000000, -0.0002017700000000 ] - [ 0.0009082900000000, -0.0132795400000000, -0.0074235900000000 ] - [ -0.0005125500000000, -0.0144228000000000, 0.0060102500000000 ] - [ 0.0004411700000000, 0.0014001400000000, -0.0012471300000000 ] - [ -0.0007377900000000, 0.0005450500000000, -0.0007952100000000 ] - [ 0.0000813200000000, 0.0000635400000000, -0.0002666300000000 ] - [ -0.0000990900000000, 0.0000819700000000, 0.0012798700000000 ] - [ 0.0004002200000000, -0.0000051300000000, -0.0001265100000000 ] - [ 0.0003804500000000, -0.0002970100000000, 0.0005657700000000 ] - [ 0.0006349600000000, -0.0010757500000000, 0.0003004500000000 ] - [ 0.0003198100000000, 0.0007366400000000, 0.0008684500000000 ] - [ -0.0009817200000000, -0.0015844500000000, -0.0018074400000000 ] - [ -0.0012406000000000, 0.0016596300000000, 0.0022683800000000 ] - [ -0.0000380200000000, -0.0006980800000000, -0.0009402800000000 ] - [ 0.0009263600000000, -0.0008583600000000, 0.0011546500000000 ] - [ 0.0002596800000000, 0.0008069200000000, -0.0020425200000000 ] - [ -0.0049639200000000, -0.0070056100000000, -0.0039278100000000 ] - [ -0.0002307000000000, 0.0037564400000000, 0.0074300000000000 ] - [ 0.0068282900000000, -0.0051632900000000, -0.0060314000000000 ] - [ -0.0026634000000000, -0.0000077500000000, 0.0023091500000000 ] - [ 0.0222288500000000, -0.0148206400000000, -0.0297033800000000 ] - [ -0.0058060800000000, -0.0011351900000000, 0.0071107100000000 ] - [ -0.0075950200000000, 0.0005329300000000, -0.0032076300000000 ] - [ 0.0031100600000000, 0.0003385000000000, 0.0048992100000000 ] - [ 0.0077390100000000, -0.0022986700000000, -0.0014728600000000 ] - [ 0.0001209100000000, -0.0013564000000000, 0.0014781900000000 ] - [ 0.0205741300000000, -0.0092808200000000, -0.0333014300000000 ] - [ -0.0061689700000000, -0.0030899400000000, 0.0070599100000000 ] - [ 0.0041958800000000, -0.0030488400000000, -0.0092045700000000 ] - [ -0.0003671700000000, 0.0006536100000000, 0.0030347000000000 ] - [ -0.0073585800000000, 0.0015133200000000, 0.0004307400000000 ] - [ 0.0041063400000000, -0.0062977800000000, 0.0051341400000000 ] - [ -0.0026464600000000, 0.0015479100000000, -0.0023425800000000 ] - [ 0.0010544600000000, 0.0018176100000000, 0.0015083200000000 ] - [ 0.0050291300000000, 0.0067465200000000, -0.0072564300000000 ] - [ -0.0014602400000000, 0.0013259400000000, 0.0037040800000000 ] - [ -0.0010404700000000, -0.0008503900000000, 0.0005430700000000 ] - [ 0.0003316900000000, 0.0040416500000000, 0.0042562000000000 ] - [ -0.0021943000000000, -0.0001937700000000, -0.0022926300000000 ] - [ 0.0011997000000000, -0.0007474200000000, 0.0012674100000000 ]- atom: 9 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ -0.0000901000000000, 0.0002633200000000, 0.0009176700000000 ] - [ -0.0002596900000000, -0.0003582700000000, 0.0002676600000000 ] - [ 0.0010073100000000, -0.0002966500000000, -0.0009854100000000 ] - [ 0.0002316500000000, -0.0001942800000000, -0.0002592800000000 ] - [ -0.0001933500000000, -0.0022743600000000, 0.0008328300000000 ] - [ 0.0005403800000000, 0.0002105800000000, -0.0005863300000000 ] - [ 0.0002486400000000, 0.0005941700000000, -0.0002191200000000 ] - [ -0.0007238800000000, 0.0002268700000000, 0.0007407800000000 ] - [ -0.0217988900000000, 0.0024195200000000, 0.0033356200000000 ] - [ -0.0003112200000000, 0.0000890500000000, 0.0000438000000000 ] - [ 0.0008216200000000, -0.0003592300000000, -0.0009234700000000 ] - [ 0.0003639800000000, -0.0005203500000000, -0.0010821100000000 ] - [ 0.0052461500000000, 0.0036544500000000, -0.0031757800000000 ] - [ 0.0000207100000000, 0.0002776300000000, -0.0001428400000000 ] - [ -0.0012754700000000, -0.0003789700000000, -0.0002010300000000 ] - [ 0.0002217300000000, -0.0002834500000000, -0.0000420100000000 ] - [ 0.0004199000000000, 0.0006846600000000, -0.0001950600000000 ] - [ 0.0003462400000000, 0.0000443300000000, -0.0002094900000000 ] - [ -0.0006224600000000, 0.0003042000000000, 0.0000129600000000 ] - [ -0.0003489300000000, 0.0000149700000000, 0.0000827700000000 ] - [ 0.0022972400000000, -0.0039416300000000, -0.0057846600000000 ] - [ -0.0003242400000000, -0.0000387100000000, 0.0000130700000000 ] - [ 0.0000382000000000, 0.0005821800000000, 0.0033868300000000 ] - [ 0.0006097900000000, 0.0001079200000000, -0.0002049200000000 ] - [ 0.0005228200000000, 0.0003272100000000, -0.0005413800000000 ] - [ 0.0000262400000000, 0.0002124800000000, -0.0005165300000000 ] - [ -0.0010385400000000, 0.0005040200000000, 0.0006547300000000 ] - [ 0.0000045800000000, 0.0001686700000000, 0.0004099700000000 ] - [ -0.0003112800000000, 0.0000401700000000, 0.0000928300000000 ] - [ -0.0001460000000000, -0.0003092900000000, 0.0002452600000000 ] - [ 0.0012993700000000, -0.0025460300000000, 0.0026787200000000 ] - [ 0.0004877200000000, -0.0002936500000000, -0.0005181400000000 ] - [ -0.0007958300000000, -0.0006028200000000, -0.0009423700000000 ] - [ 0.0001619500000000, -0.0000990400000000, -0.0001776300000000 ] - [ -0.0000367600000000, -0.0003527500000000, 0.0001291800000000 ] - [ 0.0000374500000000, 0.0001094800000000, -0.0000959100000000 ] - [ 0.0001254100000000, -0.0001008700000000, -0.0000790400000000 ] - [ -0.0002356100000000, 0.0003228500000000, -0.0002630700000000 ] - [ 0.0008877800000000, 0.0000942000000000, 0.0005938100000000 ] - [ 0.0003475900000000, 0.0003854700000000, 0.0004903400000000 ] - [ 0.0005544800000000, -0.0005019900000000, 0.0006068700000000 ] - [ -0.0004897400000000, 0.0006129600000000, -0.0003812100000000 ] - [ 0.0001225100000000, 0.0000673300000000, -0.0001289100000000 ] - [ -0.0004538100000000, -0.0004694200000000, -0.0006007900000000 ] - [ -0.0003804800000000, -0.0002797600000000, -0.0001809700000000 ] - [ -0.0003812000000000, 0.0000468100000000, 0.0001379300000000 ] - [ 0.0002830400000000, 0.0002066900000000, -0.0002761400000000 ] - [ 0.0004254400000000, 0.0000875300000000, -0.0004303400000000 ] - [ -0.0001018800000000, -0.0002315400000000, 0.0001658700000000 ] - [ -0.0002891400000000, -0.0003546700000000, 0.0002243700000000 ] - [ 0.0000954500000000, -0.0006042800000000, 0.0001635400000000 ] - [ 0.0004630400000000, -0.0002373200000000, -0.0003647100000000 ] - [ 0.0007662200000000, 0.0000820700000000, -0.0006821900000000 ] - [ 0.0002136500000000, 0.0003609600000000, -0.0002654100000000 ] - [ -0.0009620100000000, 0.0001967500000000, 0.0009282700000000 ] - [ -0.0000810500000000, 0.0004084000000000, 0.0000843400000000 ] - [ -0.0002404700000000, -0.0000033100000000, 0.0002864800000000 ] - [ -0.0004335900000000, -0.0000102100000000, 0.0002947500000000 ] - [ 0.0002918700000000, 0.0002115900000000, 0.0001131300000000 ] - [ 0.0004638300000000, -0.0000343100000000, -0.0003163000000000 ] - [ 0.0004834700000000, 0.0004092900000000, 0.0001300500000000 ] - [ -0.0000452200000000, 0.0003035100000000, 0.0000221100000000 ] - [ 0.0008253400000000, -0.0002970300000000, 0.0001437000000000 ] - [ -0.0003220500000000, -0.0002765000000000, 0.0000292400000000 ] - [ 0.0009857700000000, 0.0009689600000000, 0.0002260800000000 ] - [ 0.0004934000000000, -0.0000664100000000, -0.0001507600000000 ] - [ 0.0001377500000000, 0.0005632800000000, 0.0002618400000000 ] - [ -0.0005560800000000, -0.0001015100000000, 0.0001904900000000 ] - [ -0.0001393900000000, -0.0003857300000000, 0.0002371200000000 ] - [ -0.0005016800000000, 0.0000953200000000, 0.0001781100000000 ] - [ 0.0006854900000000, 0.0002220100000000, -0.0001558500000000 ] - [ 0.0002814600000000, -0.0001189200000000, -0.0001462400000000 ] - [ 0.0021468000000000, -0.0014813500000000, 0.0031554800000000 ] - [ 0.0005028500000000, 0.0003011000000000, -0.0004928600000000 ] - [ 0.0013062100000000, -0.0002197300000000, 0.0003031800000000 ] - [ -0.0004834000000000, 0.0002687400000000, 0.0005185000000000 ] - [ 0.0001429200000000, -0.0000571300000000, 0.0005170500000000 ] - [ -0.0002303500000000, -0.0002527500000000, 0.0005416100000000 ] - [ 0.0009789000000000, -0.0005105700000000, -0.0005913000000000 ] - [ 0.0000192700000000, -0.0001384900000000, -0.0004937300000000 ] - [ 0.0000825300000000, 0.0000217700000000, -0.0000124200000000 ] - [ -0.0001198300000000, 0.0003011700000000, 0.0002150000000000 ] - [ 0.0005338700000000, -0.0002965600000000, 0.0002454500000000 ] - [ -0.0000175800000000, -0.0000090300000000, 0.0000056300000000 ] - [ -0.0005028400000000, 0.0003661900000000, -0.0006772800000000 ] - [ -0.0003378400000000, 0.0005262200000000, -0.0007023200000000 ] - [ 0.0003789300000000, 0.0000468000000000, 0.0004380000000000 ] - [ 0.0003557800000000, 0.0003770400000000, 0.0004977100000000 ] - [ -0.0001473800000000, 0.0007974200000000, -0.0002996000000000 ] - [ 0.0005314800000000, -0.0005157600000000, 0.0005809700000000 ] - [ -0.0008302100000000, 0.0021254000000000, -0.0008956500000000 ] - [ -0.0003351900000000, -0.0004765300000000, -0.0006478100000000 ] - [ -0.0002619900000000, 0.0001235400000000, 0.0007294200000000 ] - [ -0.0002617700000000, 0.0003509100000000, 0.0008830200000000 ] - [ 0.0008850700000000, 0.0003700000000000, -0.0006820300000000 ] - [ 0.0003475100000000, 0.0000101800000000, -0.0003694800000000 ] - [ 0.0102877900000000, 0.0013896300000000, -0.0018079600000000 ] - [ -0.0007686900000000, 0.0010605700000000, 0.0008379700000000 ] - [ 0.0005451100000000, -0.0013704400000000, 0.0001852400000000 ] - [ -0.0000756800000000, -0.0007824500000000, 0.0005140500000000 ] - [ 0.0000973000000000, -0.0009939100000000, -0.0020419300000000 ] - [ -0.0014559800000000, 0.0011430800000000, -0.0003610100000000 ] - [ -0.0004818900000000, 0.0048241800000000, 0.0015712600000000 ] - [ 0.0003635600000000, 0.0007285900000000, 0.0012222000000000 ] - [ 0.0111618400000000, -0.0024103500000000, 0.0009100100000000 ] - [ -0.0003073400000000, -0.0010202500000000, 0.0012873900000000 ] - [ -0.0055463600000000, -0.0020890600000000, -0.0004545900000000 ] - [ -0.0000192800000000, -0.0006695100000000, -0.0001787300000000 ] - [ -0.0012324100000000, 0.0007048700000000, -0.0001210100000000 ] - [ 0.0005222400000000, 0.0005299200000000, -0.0001232000000000 ] - [ -0.0047076400000000, -0.0010614500000000, -0.0009765800000000 ] - [ -0.0000068200000000, -0.0007018700000000, -0.0004233000000000 ] - [ -0.0021439800000000, 0.0003854800000000, 0.0003421400000000 ] - [ 0.0003777800000000, 0.0018295000000000, -0.0000789600000000 ] - [ -0.0016463200000000, 0.0026480000000000, -0.0003540500000000 ] - [ 0.0006120300000000, 0.0007469000000000, 0.0001185700000000 ] - [ -0.0005916500000000, -0.0012206600000000, 0.0005622500000000 ] - [ 0.0014711500000000, -0.0012571700000000, 0.0003106000000000 ] - [ -0.0001614600000000, -0.0029869700000000, -0.0016108800000000 ] - [ -0.0009736300000000, -0.0010138600000000, -0.0002237500000000 ]- atom: 9 displacement: [ -0.0099999951722121, 0.0000000000000000, 0.0000098262777344 ] forces: - [ -0.0005752100000000, -0.0008674900000000, -0.0002443200000000 ] - [ -0.0004023200000000, -0.0002512500000000, 0.0003975600000000 ] - [ -0.0003456600000000, -0.0003113100000000, 0.0003203700000000 ] - [ 0.0004017000000000, -0.0004220600000000, -0.0003751100000000 ] - [ 0.0008797500000000, 0.0029025300000000, -0.0015187500000000 ] - [ 0.0001209700000000, 0.0003996400000000, -0.0000781300000000 ] - [ -0.0009100800000000, 0.0000169100000000, 0.0008821600000000 ] - [ 0.0000581700000000, 0.0003804000000000, -0.0000709200000000 ] - [ 0.0209626300000000, -0.0024707900000000, -0.0027811100000000 ] - [ -0.0004718600000000, -0.0001546900000000, 0.0005784200000000 ] - [ -0.0000373200000000, 0.0002909400000000, 0.0002957900000000 ] - [ 0.0004196000000000, 0.0004382500000000, 0.0004372200000000 ] - [ -0.0051698900000000, -0.0029782400000000, 0.0031028100000000 ] - [ -0.0000181700000000, 0.0003316100000000, 0.0001433400000000 ] - [ 0.0012767600000000, -0.0002302200000000, 0.0002008700000000 ] - [ -0.0002249100000000, -0.0003259900000000, 0.0000413900000000 ] - [ 0.0004011900000000, -0.0006289500000000, -0.0001314600000000 ] - [ 0.0004791300000000, 0.0000026200000000, -0.0001155200000000 ] - [ -0.0002192500000000, -0.0002811300000000, 0.0003027400000000 ] - [ -0.0004751500000000, 0.0000339100000000, 0.0002432800000000 ] - [ -0.0031408400000000, 0.0039403100000000, 0.0062097800000000 ] - [ -0.0005038600000000, -0.0000059900000000, 0.0003123800000000 ] - [ 0.0007692700000000, -0.0006317600000000, -0.0036877600000000 ] - [ 0.0002146700000000, -0.0001554200000000, -0.0001215200000000 ] - [ -0.0001318000000000, 0.0001153100000000, -0.0004052200000000 ] - [ 0.0003690600000000, 0.0002320200000000, -0.0004304400000000 ] - [ 0.0006457000000000, -0.0000615700000000, 0.0002913700000000 ] - [ -0.0003984200000000, 0.0002752900000000, 0.0005369000000000 ] - [ -0.0000577500000000, -0.0004804600000000, 0.0008580400000000 ] - [ -0.0002509600000000, -0.0001346500000000, 0.0007007100000000 ] - [ -0.0008918200000000, 0.0020633900000000, -0.0035787500000000 ] - [ -0.0000933100000000, -0.0001509600000000, -0.0004288900000000 ] - [ 0.0007897500000000, 0.0006240900000000, 0.0009567400000000 ] - [ -0.0001619200000000, 0.0000989600000000, 0.0001784700000000 ] - [ 0.0000369900000000, 0.0003533500000000, -0.0001299100000000 ] - [ -0.0000385900000000, -0.0001118000000000, 0.0000976200000000 ] - [ -0.0008330100000000, 0.0008883300000000, -0.0010006200000000 ] - [ -0.0004704600000000, 0.0004599600000000, -0.0008112000000000 ] - [ -0.0001830600000000, 0.0006951100000000, 0.0004838100000000 ] - [ 0.0003579200000000, 0.0003998200000000, 0.0005877400000000 ] - [ 0.0001507100000000, -0.0002819000000000, 0.0004703600000000 ] - [ 0.0012185800000000, -0.0014223500000000, 0.0014817800000000 ] - [ -0.0008267400000000, -0.0008477700000000, -0.0009443800000000 ] - [ -0.0002510200000000, -0.0003134500000000, -0.0004734700000000 ] - [ -0.0004023800000000, 0.0003466500000000, 0.0008054700000000 ] - [ -0.0004037300000000, 0.0000170200000000, 0.0004833200000000 ] - [ 0.0004981700000000, -0.0001398800000000, -0.0003473200000000 ] - [ 0.0003572300000000, -0.0000212800000000, -0.0001923100000000 ] - [ -0.0005612100000000, -0.0003782400000000, 0.0005023100000000 ] - [ -0.0003763300000000, -0.0002542400000000, 0.0004439400000000 ] - [ 0.0005644100000000, -0.0000070400000000, -0.0008252100000000 ] - [ 0.0002016300000000, -0.0003711600000000, -0.0003041900000000 ] - [ -0.0001016900000000, 0.0005253500000000, 0.0000137900000000 ] - [ 0.0004507300000000, 0.0002476200000000, -0.0004033400000000 ] - [ 0.0003000200000000, 0.0004116100000000, -0.0002638600000000 ] - [ -0.0005837000000000, 0.0001994700000000, 0.0005840000000000 ] - [ -0.0005423800000000, -0.0000624600000000, 0.0003357300000000 ] - [ -0.0003493700000000, -0.0000563600000000, 0.0003291400000000 ] - [ 0.0004915700000000, -0.0002806600000000, -0.0007392600000000 ] - [ 0.0003183100000000, -0.0000306700000000, -0.0003043200000000 ] - [ -0.0004831400000000, 0.0001991300000000, -0.0001304300000000 ] - [ 0.0000424400000000, 0.0003059500000000, -0.0000220200000000 ] - [ -0.0008235600000000, -0.0003131500000000, -0.0001421400000000 ] - [ 0.0003232700000000, -0.0003333300000000, -0.0000293000000000 ] - [ -0.0001659200000000, -0.0009336100000000, -0.0005560100000000 ] - [ 0.0003300500000000, 0.0001147000000000, -0.0001744400000000 ] - [ -0.0009647100000000, -0.0005185600000000, 0.0000630900000000 ] - [ -0.0002705600000000, 0.0001485600000000, 0.0001353100000000 ] - [ -0.0006850300000000, 0.0003359100000000, 0.0000893000000000 ] - [ -0.0003209000000000, -0.0001466000000000, 0.0001477500000000 ] - [ 0.0001391100000000, -0.0002697000000000, -0.0001693500000000 ] - [ 0.0005415900000000, 0.0000684000000000, -0.0001798700000000 ] - [ -0.0017777500000000, 0.0019583900000000, -0.0041740200000000 ] - [ -0.0001109100000000, 0.0001419700000000, -0.0004527900000000 ] - [ -0.0016993200000000, 0.0006636800000000, 0.0006434400000000 ] - [ 0.0000879500000000, 0.0001756000000000, 0.0004285800000000 ] - [ -0.0005378400000000, -0.0003858900000000, 0.0004306000000000 ] - [ -0.0001587900000000, -0.0001894600000000, 0.0004043500000000 ] - [ -0.0005860000000000, 0.0000672200000000, -0.0003547400000000 ] - [ 0.0003724100000000, -0.0003063500000000, -0.0004513300000000 ] - [ -0.0000824900000000, -0.0000224800000000, 0.0000115700000000 ] - [ 0.0001188200000000, -0.0002988600000000, -0.0002129800000000 ] - [ -0.0005313900000000, 0.0002938000000000, -0.0002428900000000 ] - [ 0.0000178800000000, 0.0000102600000000, -0.0000071200000000 ] - [ -0.0002039000000000, 0.0004167100000000, -0.0003998200000000 ] - [ -0.0003667900000000, 0.0002569100000000, -0.0003727600000000 ] - [ 0.0003252100000000, 0.0007328100000000, 0.0006357500000000 ] - [ 0.0003499700000000, 0.0004066300000000, 0.0005782200000000 ] - [ 0.0008381000000000, -0.0015554200000000, 0.0013583600000000 ] - [ 0.0001735300000000, -0.0002680900000000, 0.0004942900000000 ] - [ 0.0001413800000000, -0.0029049000000000, -0.0001697900000000 ] - [ -0.0003714300000000, -0.0003082900000000, -0.0004287200000000 ] - [ -0.0005214300000000, -0.0000565000000000, -0.0001025000000000 ] - [ -0.0005215300000000, -0.0002882000000000, -0.0002657800000000 ] - [ -0.0001056300000000, -0.0003078800000000, 0.0000644700000000 ] - [ 0.0004342100000000, 0.0000558400000000, -0.0002514300000000 ] - [ -0.0102432100000000, 0.0003226300000000, 0.0015631600000000 ] - [ 0.0007706000000000, 0.0005520400000000, -0.0008307500000000 ] - [ -0.0005334500000000, -0.0002339500000000, -0.0001790700000000 ] - [ 0.0000735700000000, -0.0008321200000000, -0.0005145300000000 ] - [ -0.0013369100000000, 0.0030665000000000, 0.0010796200000000 ] - [ 0.0002072200000000, 0.0009300400000000, -0.0005848100000000 ] - [ 0.0017223700000000, -0.0027659000000000, -0.0006162100000000 ] - [ 0.0008949200000000, 0.0013523400000000, -0.0002777900000000 ] - [ -0.0099149700000000, 0.0001211100000000, 0.0003034100000000 ] - [ 0.0015536200000000, -0.0010558600000000, -0.0003388200000000 ] - [ 0.0042766000000000, 0.0000013500000000, -0.0004978600000000 ] - [ -0.0012301300000000, -0.0014006500000000, -0.0007693300000000 ] - [ 0.0012316200000000, 0.0009059600000000, 0.0001165800000000 ] - [ -0.0005299100000000, 0.0010954700000000, 0.0001171300000000 ] - [ 0.0047332500000000, -0.0005507300000000, 0.0009886800000000 ] - [ 0.0000092000000000, -0.0009119800000000, 0.0004168400000000 ] - [ 0.0008905800000000, 0.0016924000000000, -0.0013042600000000 ] - [ -0.0016222800000000, 0.0002393800000000, -0.0008740100000000 ] - [ 0.0028837000000000, -0.0005601800000000, 0.0012981600000000 ] - [ 0.0006303000000000, 0.0013316000000000, 0.0008419000000000 ] - [ 0.0018386000000000, -0.0008513200000000, 0.0003946600000000 ] - [ -0.0002176100000000, -0.0008239800000000, 0.0006441500000000 ] - [ -0.0010945100000000, 0.0009233100000000, 0.0006578900000000 ] - [ -0.0002704900000000, -0.0010609500000000, -0.0007316700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004452600000000, -0.0001976600000000, 0.0013605200000000 ] - [ -0.0000089800000000, -0.0005504100000000, -0.0003424000000000 ] - [ 0.0000538100000000, -0.0007561300000000, 0.0001687500000000 ] - [ 0.0056030500000000, 0.0019134000000000, -0.0069855700000000 ] - [ -0.0069435000000000, 0.0083592800000000, 0.0041785000000000 ] - [ 0.0008832300000000, -0.0000030900000000, -0.0011525800000000 ] - [ -0.0000781200000000, 0.0004319200000000, 0.0001134400000000 ] - [ -0.0005517600000000, -0.0000233100000000, 0.0004780500000000 ] - [ 0.0021061600000000, -0.0436706600000000, 0.0317175600000000 ] - [ -0.0002692700000000, 0.0000296300000000, -0.0001045400000000 ] - [ 0.0007164100000000, -0.0004355000000000, -0.0005873800000000 ] - [ 0.0008653400000000, -0.0035626800000000, -0.0059032600000000 ] - [ 0.0079889200000000, -0.0000516900000000, 0.0000638700000000 ] - [ 0.0004277700000000, 0.0001141900000000, -0.0001401600000000 ] - [ 0.0005110500000000, -0.0001871400000000, 0.0009260000000000 ] - [ 0.0005860800000000, -0.0002470800000000, -0.0000003500000000 ] - [ 0.0007607500000000, 0.0004459800000000, 0.0000424900000000 ] - [ 0.0004893500000000, -0.0001209400000000, -0.0002303500000000 ] - [ 0.0027182200000000, 0.0061729700000000, 0.0011405100000000 ] - [ -0.0002880200000000, 0.0001137200000000, 0.0001296200000000 ] - [ 0.0003086900000000, -0.0052584400000000, 0.0036508500000000 ] - [ 0.0002090800000000, -0.0006886800000000, -0.0001010500000000 ] - [ -0.0013536600000000, -0.0051028200000000, 0.0018495300000000 ] - [ 0.0004743000000000, -0.0001191600000000, -0.0002721100000000 ] - [ 0.0006835700000000, 0.0005541000000000, -0.0004259800000000 ] - [ 0.0006280000000000, 0.0006492400000000, -0.0007983900000000 ] - [ -0.0014391100000000, 0.0016740300000000, 0.0011701300000000 ] - [ -0.0000094900000000, 0.0002546200000000, 0.0003108300000000 ] - [ 0.0049585400000000, 0.0011475000000000, -0.0004446200000000 ] - [ -0.0000672700000000, -0.0004418000000000, 0.0004009400000000 ] - [ -0.0071026100000000, 0.0025196000000000, -0.0021571500000000 ] - [ 0.0004682100000000, -0.0003398900000000, -0.0006201100000000 ] - [ 0.0006908600000000, -0.0064983700000000, -0.0018792900000000 ] - [ 0.0003050500000000, -0.0007011300000000, -0.0004317100000000 ] - [ -0.0000728700000000, 0.0019106800000000, -0.0003036900000000 ] - [ 0.0001515200000000, 0.0008822600000000, -0.0006195900000000 ] - [ -0.0006240900000000, 0.0003131200000000, -0.0005909200000000 ] - [ -0.0004283600000000, 0.0002034100000000, -0.0005703200000000 ] - [ -0.0002208000000000, -0.0000935200000000, 0.0008918300000000 ] - [ 0.0000547300000000, -0.0002969700000000, -0.0003718800000000 ] - [ 0.0003583400000000, -0.0003938700000000, 0.0005496400000000 ] - [ -0.0036315700000000, 0.0051380300000000, -0.0044739900000000 ] - [ -0.0000567700000000, 0.0000827700000000, -0.0000045500000000 ] - [ -0.0008973000000000, -0.0010062700000000, -0.0014994100000000 ] - [ -0.0004052100000000, 0.0006072200000000, 0.0009118300000000 ] - [ -0.0000768900000000, 0.0006081700000000, 0.0003590800000000 ] - [ 0.0005659500000000, 0.0002596200000000, 0.0004863500000000 ] - [ 0.0004453500000000, 0.0002954500000000, -0.0008035700000000 ] - [ 0.0004375100000000, 0.0000640000000000, 0.0004177700000000 ] - [ -0.0001487100000000, -0.0003749200000000, -0.0000400700000000 ] - [ -0.0000247400000000, 0.0001330700000000, -0.0007418500000000 ] - [ 0.0003621100000000, -0.0002808800000000, -0.0003044300000000 ] - [ -0.0001486200000000, 0.0005691000000000, 0.0004190300000000 ] - [ 0.0006077900000000, 0.0002084800000000, -0.0010892800000000 ] - [ -0.0007911200000000, 0.0003789800000000, 0.0019980500000000 ] - [ 0.0000791800000000, 0.0005564200000000, -0.0002725400000000 ] - [ -0.0003613400000000, 0.0000967200000000, 0.0004646300000000 ] - [ -0.0003690000000000, 0.0007131600000000, -0.0009187300000000 ] - [ 0.0001459000000000, 0.0013606800000000, 0.0008949600000000 ] - [ 0.0003929800000000, 0.0000422900000000, -0.0004126400000000 ] - [ 0.0008111300000000, 0.0005146100000000, 0.0003048200000000 ] - [ -0.0006074500000000, 0.0004238000000000, -0.0002977800000000 ] - [ -0.0001017800000000, -0.0003939600000000, 0.0000082500000000 ] - [ -0.0003246500000000, -0.0004444300000000, -0.0000986100000000 ] - [ 0.0018485300000000, -0.0008694000000000, 0.0007189400000000 ] - [ 0.0003326300000000, 0.0000669100000000, -0.0003634800000000 ] - [ -0.0004804800000000, -0.0003703600000000, 0.0002793200000000 ] - [ -0.0009011800000000, -0.0003521500000000, -0.0002594400000000 ] - [ -0.0007998900000000, 0.0007826600000000, 0.0001424400000000 ] - [ -0.0008092800000000, 0.0006527700000000, 0.0000208800000000 ] - [ 0.0007828400000000, 0.0007057700000000, -0.0001205400000000 ] - [ 0.0005385700000000, 0.0004527000000000, -0.0000889900000000 ] - [ -0.0064477800000000, -0.0030982100000000, -0.0004371300000000 ] - [ 0.0001413900000000, 0.0000927600000000, -0.0006076200000000 ] - [ 0.0000525300000000, -0.0000224800000000, 0.0006149600000000 ] - [ -0.0005629400000000, 0.0001146300000000, 0.0001562700000000 ] - [ -0.0002033400000000, -0.0001163600000000, 0.0005659500000000 ] - [ -0.0007415800000000, -0.0001728700000000, 0.0003573000000000 ] - [ -0.0003326300000000, 0.0000945700000000, -0.0003365800000000 ] - [ 0.0000599800000000, 0.0001614900000000, -0.0009346000000000 ] - [ -0.0000123300000000, 0.0003559900000000, 0.0001727500000000 ] - [ -0.0000823100000000, 0.0006213600000000, 0.0002547500000000 ] - [ -0.0004459000000000, -0.0015508300000000, 0.0010024600000000 ] - [ 0.0000355000000000, 0.0002166600000000, -0.0004787100000000 ] - [ -0.0005162000000000, 0.0008368500000000, -0.0003746500000000 ] - [ -0.0003036200000000, 0.0010278700000000, -0.0010415000000000 ] - [ 0.0003583400000000, 0.0018566500000000, 0.0015819500000000 ] - [ 0.0003328600000000, 0.0003572000000000, 0.0002687600000000 ] - [ -0.0017464600000000, 0.0042495200000000, -0.0031803400000000 ] - [ 0.0004814200000000, -0.0005920000000000, 0.0007147200000000 ] - [ 0.0039585900000000, 0.0097823100000000, 0.0000369300000000 ] - [ -0.0004073400000000, -0.0005985200000000, -0.0008195200000000 ] - [ -0.0007117300000000, -0.0003941600000000, -0.0004246600000000 ] - [ -0.0004812800000000, -0.0003941200000000, 0.0000542300000000 ] - [ 0.0007321500000000, -0.0006243800000000, 0.0006469000000000 ] - [ 0.0003677400000000, 0.0000154000000000, -0.0009102300000000 ] - [ -0.0007161000000000, 0.0119261700000000, 0.0019634900000000 ] - [ -0.0008145800000000, 0.0018154900000000, 0.0007415200000000 ] - [ -0.0013224200000000, -0.0062645000000000, -0.0018842900000000 ] - [ -0.0005418800000000, -0.0017668300000000, 0.0008375900000000 ] - [ -0.0006815600000000, 0.0017956600000000, -0.0028308900000000 ] - [ -0.0007081700000000, 0.0007977200000000, 0.0003069700000000 ] - [ 0.0040111100000000, 0.0003125500000000, -0.0055131800000000 ] - [ -0.0018529900000000, -0.0004615500000000, 0.0040954300000000 ] - [ 0.0004764200000000, 0.0205624600000000, -0.0169139800000000 ] - [ -0.0000653000000000, -0.0002301000000000, 0.0012260900000000 ] - [ -0.0042008800000000, -0.0001819200000000, -0.0024419300000000 ] - [ -0.0004752700000000, 0.0011578400000000, 0.0025186300000000 ] - [ 0.0001053000000000, -0.0004001100000000, -0.0004860100000000 ] - [ 0.0015560500000000, -0.0027452000000000, 0.0026958100000000 ] - [ 0.0015092100000000, 0.0029861900000000, -0.0020837000000000 ] - [ 0.0008652900000000, 0.0003495800000000, 0.0018630500000000 ] - [ -0.0038664600000000, 0.0002546800000000, 0.0001111400000000 ] - [ -0.0001021100000000, 0.0030135300000000, -0.0009550900000000 ] - [ 0.0053507700000000, -0.0003244600000000, -0.0002476800000000 ] - [ 0.0005963400000000, 0.0010309100000000, 0.0016214900000000 ] - [ 0.0002015000000000, -0.0015070900000000, -0.0003667100000000 ] - [ 0.0020255800000000, -0.0035175900000000, 0.0034967100000000 ] - [ -0.0036662500000000, -0.0077884300000000, -0.0051236700000000 ] - [ -0.0007209600000000, -0.0016039800000000, 0.0007407300000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002239300000000, -0.0004137500000000, -0.0006891400000000 ] - [ -0.0006540800000000, -0.0000593000000000, 0.0010072000000000 ] - [ 0.0006144400000000, 0.0001447700000000, -0.0008378500000000 ] - [ -0.0049036600000000, -0.0025048100000000, 0.0062796400000000 ] - [ 0.0074920700000000, -0.0076021400000000, -0.0048197500000000 ] - [ -0.0002156200000000, 0.0006107100000000, 0.0004812400000000 ] - [ -0.0005863600000000, 0.0001760000000000, 0.0005549500000000 ] - [ -0.0001112600000000, 0.0006305900000000, 0.0001845900000000 ] - [ -0.0028379400000000, 0.0431558800000000, -0.0303592100000000 ] - [ -0.0005127500000000, -0.0000938500000000, 0.0007249400000000 ] - [ 0.0000672400000000, 0.0003710500000000, -0.0000331600000000 ] - [ -0.0000818300000000, 0.0034954100000000, 0.0052800000000000 ] - [ -0.0079538800000000, 0.0006369200000000, -0.0000534300000000 ] - [ -0.0004257300000000, 0.0004957600000000, 0.0001386800000000 ] - [ -0.0005068600000000, -0.0004280300000000, -0.0009210500000000 ] - [ -0.0005820000000000, -0.0003628500000000, 0.0000010400000000 ] - [ 0.0000675100000000, -0.0004018700000000, -0.0003668400000000 ] - [ 0.0003364300000000, 0.0001677500000000, -0.0000963000000000 ] - [ -0.0035329600000000, -0.0061049100000000, -0.0008159600000000 ] - [ -0.0005359900000000, -0.0000657900000000, 0.0001957500000000 ] - [ -0.0011145700000000, 0.0051619000000000, -0.0033470000000000 ] - [ -0.0010303600000000, 0.0006374300000000, 0.0004263500000000 ] - [ 0.0021647900000000, 0.0050242500000000, -0.0021991900000000 ] - [ 0.0003513200000000, 0.0000713000000000, -0.0000537500000000 ] - [ -0.0002863900000000, -0.0001097000000000, -0.0005202000000000 ] - [ -0.0002326600000000, -0.0002052000000000, -0.0001481900000000 ] - [ 0.0010484700000000, -0.0012306800000000, -0.0002256200000000 ] - [ -0.0003828800000000, 0.0001891900000000, 0.0006345300000000 ] - [ -0.0053361100000000, -0.0015846100000000, 0.0013887700000000 ] - [ -0.0003246900000000, -0.0000007300000000, 0.0005449200000000 ] - [ 0.0075189300000000, -0.0029587300000000, 0.0012315200000000 ] - [ -0.0000734900000000, -0.0001037800000000, -0.0003261200000000 ] - [ -0.0006864000000000, 0.0064680500000000, 0.0018840700000000 ] - [ -0.0003039500000000, 0.0007016100000000, 0.0004307300000000 ] - [ 0.0000700200000000, -0.0019122600000000, 0.0003091700000000 ] - [ -0.0001507200000000, -0.0008786600000000, 0.0006169300000000 ] - [ -0.0000808100000000, 0.0004682200000000, -0.0004835000000000 ] - [ -0.0002807500000000, 0.0005814100000000, -0.0005098900000000 ] - [ 0.0009282900000000, 0.0008712600000000, 0.0001861200000000 ] - [ 0.0006499900000000, 0.0010774400000000, 0.0014432300000000 ] - [ 0.0003480800000000, -0.0003894800000000, 0.0005259800000000 ] - [ 0.0043195700000000, -0.0058928600000000, 0.0055321500000000 ] - [ -0.0006495100000000, -0.0008665700000000, -0.0010709800000000 ] - [ 0.0001887100000000, 0.0002194900000000, 0.0004186000000000 ] - [ -0.0003772600000000, -0.0005425300000000, -0.0002888200000000 ] - [ -0.0007040100000000, -0.0005415200000000, 0.0002626300000000 ] - [ 0.0002183500000000, -0.0001982000000000, -0.0011003500000000 ] - [ 0.0003380300000000, -0.0002297200000000, 0.0001801500000000 ] - [ -0.0011095000000000, -0.0006696200000000, 0.0002546300000000 ] - [ -0.0005146700000000, -0.0002342400000000, 0.0007051700000000 ] - [ 0.0006885800000000, -0.0007410100000000, 0.0000750800000000 ] - [ 0.0003029400000000, -0.0003269100000000, -0.0003631900000000 ] - [ 0.0008127200000000, 0.0000414400000000, -0.0010846100000000 ] - [ 0.0000579100000000, 0.0004005800000000, 0.0004199400000000 ] - [ 0.0001272800000000, 0.0002316800000000, -0.0013351600000000 ] - [ -0.0007429400000000, 0.0000528700000000, 0.0009382700000000 ] - [ -0.0004214900000000, -0.0001625600000000, 0.0001590600000000 ] - [ -0.0004134700000000, -0.0007756800000000, 0.0015359500000000 ] - [ 0.0006363700000000, -0.0014249700000000, -0.0015201300000000 ] - [ 0.0003900600000000, -0.0001078700000000, -0.0002111900000000 ] - [ -0.0008160100000000, 0.0000963000000000, -0.0003059500000000 ] - [ 0.0006052100000000, 0.0001866700000000, 0.0002963700000000 ] - [ 0.0001018700000000, -0.0002154000000000, -0.0000082900000000 ] - [ 0.0003226500000000, -0.0001650500000000, 0.0000978400000000 ] - [ -0.0010266500000000, 0.0009286900000000, -0.0010451600000000 ] - [ 0.0004912000000000, -0.0000173000000000, 0.0000366200000000 ] - [ -0.0003427400000000, 0.0004212600000000, 0.0000471800000000 ] - [ 0.0000756600000000, 0.0004005300000000, 0.0005842300000000 ] - [ -0.0000246200000000, -0.0008302600000000, 0.0001838700000000 ] - [ -0.0000169300000000, -0.0006977900000000, 0.0003040200000000 ] - [ 0.0000414800000000, -0.0007536700000000, -0.0002052200000000 ] - [ 0.0002866100000000, -0.0004992600000000, -0.0002379200000000 ] - [ 0.0068280400000000, 0.0035094600000000, -0.0004831000000000 ] - [ 0.0002520100000000, 0.0003504500000000, -0.0003390900000000 ] - [ -0.0004447700000000, 0.0004660900000000, 0.0003314000000000 ] - [ 0.0001683000000000, 0.0003296200000000, 0.0007879800000000 ] - [ -0.0001935500000000, -0.0003281900000000, 0.0003802600000000 ] - [ 0.0003445800000000, -0.0002709000000000, 0.0005881100000000 ] - [ 0.0007256600000000, -0.0005388700000000, -0.0006091600000000 ] - [ 0.0003331200000000, -0.0006036300000000, -0.0000137200000000 ] - [ 0.0000125900000000, -0.0003558700000000, -0.0001728300000000 ] - [ 0.0000829600000000, -0.0006235900000000, -0.0002562000000000 ] - [ 0.0004436200000000, 0.0015513000000000, -0.0010019000000000 ] - [ -0.0000348500000000, -0.0002146200000000, 0.0004768700000000 ] - [ -0.0001894100000000, -0.0000512900000000, -0.0007027300000000 ] - [ -0.0004020100000000, -0.0002436000000000, -0.0000349100000000 ] - [ 0.0003506300000000, -0.0010689300000000, -0.0005022500000000 ] - [ 0.0003737100000000, 0.0004262400000000, 0.0008065600000000 ] - [ 0.0024418300000000, -0.0050089800000000, 0.0042352900000000 ] - [ 0.0002253800000000, -0.0001909000000000, 0.0003617100000000 ] - [ -0.0047268200000000, -0.0107185300000000, -0.0010585900000000 ] - [ -0.0002987100000000, -0.0001849800000000, -0.0002571600000000 ] - [ -0.0000720200000000, 0.0004605100000000, 0.0010464400000000 ] - [ -0.0003014600000000, 0.0004605100000000, 0.0005698900000000 ] - [ 0.0000530800000000, 0.0006924700000000, -0.0012697900000000 ] - [ 0.0004151500000000, 0.0000511600000000, 0.0002846400000000 ] - [ 0.0006948900000000, -0.0104268200000000, -0.0017175600000000 ] - [ 0.0008116000000000, -0.0001991600000000, -0.0007402800000000 ] - [ 0.0013054700000000, 0.0046384000000000, 0.0018782000000000 ] - [ 0.0005413900000000, 0.0001521900000000, -0.0008350200000000 ] - [ -0.0005545800000000, 0.0003115600000000, 0.0018714800000000 ] - [ -0.0005386000000000, 0.0012775100000000, -0.0012626400000000 ] - [ -0.0027569100000000, 0.0018032900000000, 0.0064255100000000 ] - [ 0.0030862200000000, 0.0025296800000000, -0.0031214500000000 ] - [ 0.0008019700000000, -0.0220575000000000, 0.0168859700000000 ] - [ 0.0013073700000000, -0.0018397700000000, -0.0002626200000000 ] - [ 0.0029569800000000, -0.0018825100000000, 0.0014730800000000 ] - [ -0.0007710800000000, -0.0032235100000000, -0.0034593600000000 ] - [ -0.0001030000000000, 0.0020174000000000, 0.0004839900000000 ] - [ -0.0015476300000000, 0.0043495500000000, -0.0026793000000000 ] - [ -0.0015253500000000, -0.0046021800000000, 0.0020725700000000 ] - [ -0.0008611500000000, -0.0019643900000000, -0.0018534000000000 ] - [ 0.0026163100000000, 0.0018069800000000, -0.0010709600000000 ] - [ -0.0011466900000000, -0.0009452800000000, 0.0000017300000000 ] - [ -0.0041009200000000, 0.0023877000000000, 0.0012025400000000 ] - [ 0.0006522900000000, 0.0010378100000000, -0.0006603700000000 ] - [ 0.0010472000000000, -0.0005675600000000, 0.0013218600000000 ] - [ -0.0007740200000000, 0.0014404200000000, -0.0025315400000000 ] - [ 0.0024429500000000, 0.0057187700000000, 0.0041835400000000 ] - [ -0.0005261400000000, -0.0004698100000000, -0.0016926700000000 ]- atom: 9 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ 0.0007743300000000, -0.0009373000000000, -0.0021539900000000 ] - [ -0.0009804400000000, 0.0001293800000000, 0.0016144000000000 ] - [ -0.0008087100000000, 0.0001382700000000, 0.0003728000000000 ] - [ -0.0051950400000000, -0.0028305800000000, 0.0068805600000000 ] - [ 0.0056866500000000, -0.0020640200000000, -0.0087470500000000 ] - [ -0.0006464200000000, 0.0008380500000000, 0.0011085200000000 ] - [ -0.0009219800000000, -0.0000099900000000, 0.0008425100000000 ] - [ -0.0000836800000000, 0.0007725900000000, 0.0007883800000000 ] - [ 0.0147053200000000, 0.0234216400000000, -0.0650851800000000 ] - [ -0.0006534200000000, -0.0004407500000000, 0.0014270600000000 ] - [ -0.0003532600000000, 0.0003819700000000, 0.0002277000000000 ] - [ -0.0002011600000000, 0.0047814600000000, 0.0076855500000000 ] - [ -0.0122595900000000, -0.0026970900000000, 0.0004939200000000 ] - [ -0.0007056600000000, 0.0005577300000000, 0.0004779900000000 ] - [ 0.0002654800000000, 0.0004518900000000, -0.0005544800000000 ] - [ -0.0008410700000000, -0.0003918600000000, 0.0000762900000000 ] - [ -0.0001006900000000, -0.0006472700000000, -0.0005810300000000 ] - [ 0.0002351300000000, 0.0003823700000000, 0.0001141400000000 ] - [ -0.0042979900000000, -0.0080158400000000, -0.0017831400000000 ] - [ -0.0006365300000000, 0.0000230200000000, 0.0003877100000000 ] - [ -0.0105043800000000, 0.0122908000000000, 0.0073319200000000 ] - [ -0.0012038200000000, 0.0005547400000000, 0.0006732500000000 ] - [ 0.0067944800000000, 0.0080217500000000, 0.0025972800000000 ] - [ 0.0001379700000000, -0.0001504400000000, 0.0000455100000000 ] - [ -0.0006682500000000, -0.0001448700000000, -0.0005076400000000 ] - [ -0.0002471700000000, -0.0002446100000000, 0.0000653500000000 ] - [ 0.0012267100000000, -0.0008330500000000, -0.0004567900000000 ] - [ -0.0007703700000000, 0.0003237400000000, 0.0007998700000000 ] - [ -0.0082989000000000, -0.0028892400000000, 0.0016841700000000 ] - [ -0.0013060200000000, -0.0000673800000000, 0.0011171200000000 ] - [ 0.0082808500000000, -0.0026554700000000, -0.0031186600000000 ] - [ -0.0003187500000000, -0.0000520800000000, -0.0001459400000000 ] - [ -0.0006833000000000, 0.0072431900000000, 0.0076520500000000 ] - [ -0.0005778600000000, 0.0006334200000000, 0.0005623400000000 ] - [ 0.0002413500000000, 0.0002223300000000, -0.0007872900000000 ] - [ -0.0002371300000000, -0.0010796100000000, 0.0008879600000000 ] - [ -0.0000889300000000, 0.0004289400000000, -0.0005534200000000 ] - [ 0.0002879500000000, 0.0001975100000000, 0.0000891700000000 ] - [ -0.0002093500000000, -0.0000220400000000, -0.0011752700000000 ] - [ 0.0007796100000000, 0.0012698500000000, 0.0019015200000000 ] - [ 0.0001237300000000, -0.0002334800000000, 0.0004836600000000 ] - [ 0.0054563800000000, -0.0072083400000000, 0.0070671500000000 ] - [ -0.0009853000000000, -0.0013135800000000, -0.0016352200000000 ] - [ 0.0005521200000000, 0.0007089200000000, 0.0010847400000000 ] - [ -0.0005374300000000, 0.0001778400000000, 0.0006573400000000 ] - [ -0.0007966200000000, -0.0004590100000000, 0.0004720100000000 ] - [ 0.0004810200000000, 0.0005709400000000, -0.0023433100000000 ] - [ 0.0002759900000000, -0.0003967300000000, 0.0006448600000000 ] - [ -0.0005447600000000, -0.0009065100000000, -0.0005923700000000 ] - [ -0.0011102200000000, 0.0002139600000000, 0.0016496200000000 ] - [ 0.0011315800000000, -0.0004551300000000, -0.0005045400000000 ] - [ 0.0002480800000000, -0.0003470300000000, -0.0002458400000000 ] - [ 0.0006312700000000, 0.0001267400000000, -0.0011795300000000 ] - [ -0.0000845000000000, 0.0005080600000000, 0.0010096600000000 ] - [ 0.0010753500000000, 0.0016285100000000, -0.0012272000000000 ] - [ -0.0010641800000000, -0.0001083300000000, 0.0013015000000000 ] - [ -0.0005011900000000, 0.0000729200000000, -0.0002552400000000 ] - [ -0.0003791300000000, -0.0010394500000000, 0.0022181000000000 ] - [ 0.0007934300000000, -0.0011516400000000, -0.0015029400000000 ] - [ 0.0003440000000000, 0.0000485600000000, 0.0000029700000000 ] - [ -0.0005875300000000, 0.0002213400000000, -0.0003722700000000 ] - [ 0.0010126100000000, 0.0002003500000000, 0.0004831300000000 ] - [ -0.0005606600000000, -0.0002112700000000, -0.0002129100000000 ] - [ 0.0013802600000000, -0.0000600100000000, 0.0006314100000000 ] - [ -0.0000988100000000, 0.0007066400000000, -0.0012535000000000 ] - [ 0.0005249800000000, -0.0001080900000000, 0.0002072100000000 ] - [ -0.0004098700000000, 0.0003100700000000, -0.0000263800000000 ] - [ 0.0004018800000000, 0.0005654500000000, 0.0008052600000000 ] - [ -0.0002576600000000, -0.0004331800000000, 0.0000210400000000 ] - [ 0.0001641200000000, -0.0007828500000000, 0.0004616200000000 ] - [ -0.0001208300000000, -0.0008626200000000, -0.0002802300000000 ] - [ 0.0007014100000000, 0.0002975400000000, 0.0000421000000000 ] - [ 0.0091648300000000, 0.0028471900000000, -0.0018208700000000 ] - [ -0.0000338700000000, 0.0002335100000000, -0.0002249900000000 ] - [ -0.0010199200000000, 0.0005479600000000, 0.0002289900000000 ] - [ 0.0007037900000000, 0.0001794200000000, 0.0010785900000000 ] - [ 0.0003728500000000, -0.0001100800000000, 0.0002675600000000 ] - [ 0.0005580100000000, -0.0002036900000000, 0.0006163500000000 ] - [ -0.0005626600000000, -0.0000266600000000, -0.0005903800000000 ] - [ 0.0004047500000000, -0.0006411700000000, 0.0001751500000000 ] - [ -0.0000463500000000, -0.0002548400000000, -0.0001057100000000 ] - [ 0.0001433700000000, -0.0001294400000000, 0.0000073100000000 ] - [ 0.0000855000000000, 0.0017189400000000, -0.0014871400000000 ] - [ -0.0000667300000000, -0.0007603500000000, 0.0010493500000000 ] - [ -0.0004968700000000, 0.0007498900000000, -0.0008290000000000 ] - [ -0.0005262800000000, -0.0003754200000000, 0.0000937400000000 ] - [ -0.0000076900000000, -0.0008428900000000, -0.0009242600000000 ] - [ 0.0005045600000000, 0.0007075500000000, 0.0012103900000000 ] - [ 0.0042149400000000, -0.0088303800000000, 0.0071471600000000 ] - [ 0.0000313200000000, -0.0000859900000000, 0.0003538400000000 ] - [ -0.0030741300000000, -0.0089904300000000, -0.0057832100000000 ] - [ -0.0003162300000000, 0.0000200900000000, 0.0000858000000000 ] - [ -0.0000040300000000, 0.0001876700000000, 0.0007054800000000 ] - [ -0.0001310200000000, 0.0004412700000000, 0.0006194600000000 ] - [ -0.0002030800000000, 0.0006104600000000, -0.0019070100000000 ] - [ 0.0003712500000000, -0.0004365100000000, 0.0015924300000000 ] - [ -0.0067712700000000, -0.0046068100000000, 0.0202663800000000 ] - [ 0.0022209600000000, -0.0000936000000000, -0.0021624400000000 ] - [ 0.0018049900000000, 0.0036243000000000, 0.0030567700000000 ] - [ 0.0010300600000000, -0.0003086100000000, -0.0021992000000000 ] - [ -0.0044484000000000, -0.0030748500000000, 0.0018673400000000 ] - [ -0.0000328200000000, 0.0013364700000000, -0.0019773900000000 ] - [ 0.0024341300000000, -0.0057452600000000, 0.0059438000000000 ] - [ 0.0038534500000000, 0.0030118200000000, -0.0047924500000000 ] - [ -0.0059743200000000, -0.0068733700000000, 0.0191361900000000 ] - [ 0.0029092600000000, -0.0017343700000000, -0.0020010200000000 ] - [ 0.0061137100000000, -0.0004732600000000, 0.0032394000000000 ] - [ -0.0009233300000000, -0.0039743900000000, -0.0066006200000000 ] - [ 0.0007146000000000, 0.0015153200000000, 0.0009828200000000 ] - [ -0.0024531700000000, 0.0042717900000000, -0.0039081500000000 ] - [ -0.0019860100000000, -0.0029976600000000, 0.0044476100000000 ] - [ -0.0016126400000000, -0.0013336400000000, -0.0033791900000000 ] - [ 0.0045644300000000, 0.0030060000000000, -0.0005417000000000 ] - [ -0.0006647500000000, -0.0045437600000000, -0.0047934100000000 ] - [ -0.0026937100000000, 0.0016555400000000, 0.0031802400000000 ] - [ 0.0000221900000000, 0.0010730200000000, -0.0020408800000000 ] - [ 0.0015694200000000, -0.0008728900000000, 0.0015825800000000 ] - [ -0.0021462900000000, 0.0019649500000000, -0.0039198500000000 ] - [ -0.0004432800000000, 0.0021153300000000, 0.0061098800000000 ] - [ -0.0000289900000000, -0.0006699200000000, -0.0029228000000000 ]- atom: 9 displacement: [ 0.0058932745627231, 0.0000000000000000, -0.0080789426862902 ] forces: - [ -0.0014444800000000, 0.0003236100000000, 0.0028192400000000 ] - [ 0.0003128600000000, -0.0007370300000000, -0.0009413400000000 ] - [ 0.0014675300000000, -0.0007419800000000, -0.0010413500000000 ] - [ 0.0058587300000000, 0.0022170600000000, -0.0075432500000000 ] - [ -0.0049965700000000, 0.0026217600000000, 0.0080943300000000 ] - [ 0.0013089200000000, -0.0002277200000000, -0.0017743600000000 ] - [ 0.0002577600000000, 0.0006183600000000, -0.0001740400000000 ] - [ -0.0005753000000000, -0.0001599300000000, -0.0001282800000000 ] - [ -0.0153046000000000, -0.0238284100000000, 0.0651032800000000 ] - [ -0.0001305300000000, 0.0003732400000000, -0.0008022000000000 ] - [ 0.0011364300000000, -0.0004481100000000, -0.0008478200000000 ] - [ 0.0009776500000000, -0.0048117600000000, -0.0082612900000000 ] - [ 0.0123676800000000, 0.0033524800000000, -0.0005060600000000 ] - [ 0.0007012200000000, 0.0000533500000000, -0.0004765800000000 ] - [ -0.0002617300000000, -0.0010635700000000, 0.0005459100000000 ] - [ 0.0008427000000000, -0.0002175900000000, -0.0000752100000000 ] - [ 0.0009256700000000, 0.0006972700000000, 0.0002561100000000 ] - [ 0.0005885100000000, -0.0003311000000000, -0.0004403300000000 ] - [ 0.0034891000000000, 0.0080901400000000, 0.0021223700000000 ] - [ -0.0001889700000000, 0.0000264200000000, -0.0000621800000000 ] - [ 0.0094871400000000, -0.0121375500000000, -0.0068302800000000 ] - [ 0.0003794800000000, -0.0006048000000000, -0.0003469200000000 ] - [ -0.0059210100000000, -0.0080137900000000, -0.0029576600000000 ] - [ 0.0006875400000000, 0.0001020600000000, -0.0003703500000000 ] - [ 0.0010616200000000, 0.0005882200000000, -0.0004381000000000 ] - [ 0.0006374600000000, 0.0006839800000000, -0.0010099800000000 ] - [ -0.0016233800000000, 0.0012792100000000, 0.0014033100000000 ] - [ 0.0003751800000000, 0.0001200500000000, 0.0001469600000000 ] - [ 0.0078494300000000, 0.0024295400000000, -0.0007325000000000 ] - [ 0.0009116200000000, -0.0003765100000000, -0.0001696400000000 ] - [ -0.0078591400000000, 0.0022230900000000, 0.0021155500000000 ] - [ 0.0007119000000000, -0.0003916800000000, -0.0007989300000000 ] - [ 0.0006789200000000, -0.0072833700000000, -0.0077144600000000 ] - [ 0.0005744600000000, -0.0006322200000000, -0.0005621800000000 ] - [ -0.0002389500000000, -0.0002219500000000, 0.0007818800000000 ] - [ 0.0002366200000000, 0.0010792100000000, -0.0008875800000000 ] - [ -0.0006115600000000, 0.0003483300000000, -0.0005166000000000 ] - [ -0.0009949300000000, 0.0005879900000000, -0.0011689800000000 ] - [ 0.0009179400000000, 0.0008002200000000, 0.0022406500000000 ] - [ -0.0000736400000000, -0.0004860100000000, -0.0008258200000000 ] - [ 0.0005793400000000, -0.0005472400000000, 0.0005891500000000 ] - [ -0.0047710400000000, 0.0064454400000000, -0.0060186100000000 ] - [ 0.0002782900000000, 0.0005287500000000, 0.0005580600000000 ] - [ -0.0012563400000000, -0.0014894000000000, -0.0021573100000000 ] - [ -0.0002454800000000, -0.0001138100000000, -0.0000391200000000 ] - [ 0.0000131800000000, 0.0005274400000000, 0.0001533500000000 ] - [ 0.0003003000000000, -0.0005063500000000, 0.0017200600000000 ] - [ 0.0005063500000000, 0.0004614600000000, -0.0012636800000000 ] - [ -0.0001147100000000, 0.0002930300000000, 0.0012487000000000 ] - [ 0.0004446300000000, -0.0008228100000000, -0.0009802700000000 ] - [ -0.0004614300000000, -0.0001511000000000, -0.0001709900000000 ] - [ 0.0004147800000000, -0.0002625700000000, -0.0004185500000000 ] - [ 0.0000319200000000, 0.0004834000000000, 0.0005113800000000 ] - [ 0.0007459200000000, 0.0001021100000000, -0.0016704100000000 ] - [ -0.0017411100000000, -0.0010126000000000, 0.0019052500000000 ] - [ 0.0003977200000000, 0.0007161500000000, -0.0006331100000000 ] - [ -0.0002819600000000, -0.0001385900000000, 0.0008752400000000 ] - [ -0.0004042900000000, 0.0009702200000000, -0.0015913700000000 ] - [ -0.0000108600000000, 0.0010888600000000, 0.0008860500000000 ] - [ 0.0004385300000000, -0.0001158000000000, -0.0006277500000000 ] - [ 0.0005904000000000, 0.0003894500000000, 0.0003720100000000 ] - [ -0.0010088200000000, 0.0004085300000000, -0.0004829800000000 ] - [ 0.0005543600000000, -0.0003977400000000, 0.0002102300000000 ] - [ -0.0013801100000000, -0.0005493700000000, -0.0006280700000000 ] - [ 0.0009348300000000, -0.0006458600000000, 0.0009275400000000 ] - [ 0.0002998400000000, 0.0001566600000000, -0.0005333900000000 ] - [ -0.0004109800000000, -0.0002559800000000, 0.0003528400000000 ] - [ -0.0012226800000000, -0.0005137700000000, -0.0004776400000000 ] - [ -0.0005685300000000, 0.0003853000000000, 0.0003033700000000 ] - [ -0.0009897200000000, 0.0007345500000000, -0.0001341700000000 ] - [ 0.0009435100000000, 0.0008093900000000, -0.0000473200000000 ] - [ 0.0001238200000000, -0.0003447100000000, -0.0003662700000000 ] - [ -0.0087564800000000, -0.0024302500000000, 0.0009198800000000 ] - [ 0.0004255100000000, 0.0002091900000000, -0.0007219000000000 ] - [ 0.0006329100000000, -0.0001066900000000, 0.0007156300000000 ] - [ -0.0010929800000000, 0.0002642400000000, -0.0001314600000000 ] - [ -0.0007683500000000, -0.0003340100000000, 0.0006773200000000 ] - [ -0.0009533600000000, -0.0002398700000000, 0.0003316000000000 ] - [ 0.0009557800000000, -0.0004175400000000, -0.0003582200000000 ] - [ -0.0000120600000000, 0.0001981900000000, -0.0011216900000000 ] - [ 0.0000460300000000, 0.0002562600000000, 0.0001069300000000 ] - [ -0.0001423600000000, 0.0001223400000000, -0.0000124200000000 ] - [ -0.0000899200000000, -0.0017189300000000, 0.0014864500000000 ] - [ 0.0000658900000000, 0.0007561500000000, -0.0010439000000000 ] - [ -0.0002097100000000, 0.0000345500000000, -0.0002439400000000 ] - [ -0.0001811900000000, 0.0011548800000000, -0.0011686400000000 ] - [ 0.0007107500000000, 0.0016288200000000, 0.0019988000000000 ] - [ 0.0002014000000000, 0.0000767500000000, -0.0001319300000000 ] - [ -0.0034802800000000, 0.0079719500000000, -0.0060153900000000 ] - [ 0.0006748100000000, -0.0006987300000000, 0.0007241500000000 ] - [ 0.0023675800000000, 0.0081743300000000, 0.0046364100000000 ] - [ -0.0003895800000000, -0.0008027600000000, -0.0011601900000000 ] - [ -0.0007794600000000, -0.0001229200000000, -0.0000884500000000 ] - [ -0.0006503800000000, -0.0003701500000000, 0.0000123100000000 ] - [ 0.0009866100000000, -0.0005380300000000, 0.0012703000000000 ] - [ 0.0004115000000000, 0.0005010900000000, -0.0022130400000000 ] - [ 0.0067015400000000, 0.0055262800000000, -0.0187525000000000 ] - [ -0.0022219900000000, 0.0017070500000000, 0.0021550800000000 ] - [ -0.0018026600000000, -0.0052473800000000, -0.0030641200000000 ] - [ -0.0010251100000000, -0.0013007900000000, 0.0021952500000000 ] - [ 0.0032091100000000, 0.0051667900000000, -0.0027875100000000 ] - [ -0.0012146500000000, 0.0007428600000000, 0.0010148200000000 ] - [ -0.0012092900000000, 0.0077961600000000, -0.0049265900000000 ] - [ -0.0026121300000000, -0.0009377700000000, 0.0057429800000000 ] - [ 0.0071825400000000, 0.0057056000000000, -0.0192015300000000 ] - [ -0.0016545800000000, -0.0003458200000000, 0.0029489800000000 ] - [ -0.0073609000000000, -0.0015973300000000, -0.0042060900000000 ] - [ -0.0003240900000000, 0.0018797400000000, 0.0056260800000000 ] - [ -0.0007122300000000, 0.0000984400000000, -0.0009767500000000 ] - [ 0.0024554000000000, -0.0026670300000000, 0.0038997000000000 ] - [ 0.0019285500000000, 0.0013820900000000, -0.0044436600000000 ] - [ 0.0016049900000000, -0.0002820300000000, 0.0033819000000000 ] - [ -0.0057821900000000, -0.0009184700000000, -0.0003960000000000 ] - [ -0.0005752600000000, 0.0066329200000000, 0.0038214500000000 ] - [ 0.0039510200000000, 0.0004104900000000, -0.0022131000000000 ] - [ 0.0012242200000000, 0.0010013900000000, 0.0029734500000000 ] - [ -0.0003268200000000, -0.0012075400000000, -0.0006343400000000 ] - [ 0.0033721500000000, -0.0040210500000000, 0.0048575500000000 ] - [ -0.0008127300000000, -0.0042210000000000, -0.0070497800000000 ] - [ -0.0012165000000000, -0.0014059500000000, 0.0019685800000000 ]- atom: 13 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ -0.0071642100000000, 0.0045430500000000, 0.0122438000000000 ] - [ 0.0007851900000000, -0.0007577400000000, -0.0006320500000000 ] - [ 0.0014449700000000, 0.0001468700000000, -0.0012916600000000 ] - [ -0.0063725600000000, -0.0051600000000000, 0.0115749300000000 ] - [ 0.0067828300000000, -0.0047813200000000, -0.0098608700000000 ] - [ -0.0003125000000000, 0.0006263800000000, 0.0003430100000000 ] - [ 0.0061582000000000, 0.0054343800000000, -0.0092809200000000 ] - [ -0.0009682100000000, -0.0000158500000000, 0.0010004800000000 ] - [ 0.0047983300000000, 0.0078890200000000, -0.0110767100000000 ] - [ -0.0003737900000000, 0.0003935900000000, -0.0005439700000000 ] - [ 0.0056011500000000, -0.0080535600000000, -0.0118221700000000 ] - [ 0.0004118900000000, -0.0004597900000000, -0.0011712800000000 ] - [ -0.0913722700000000, -0.0001161100000000, -0.0228857300000000 ] - [ 0.0005610000000000, 0.0003048500000000, -0.0000775900000000 ] - [ -0.0016800400000000, -0.0005609400000000, -0.0011033500000000 ] - [ -0.0017040300000000, -0.0000493300000000, -0.0011072700000000 ] - [ -0.0043792800000000, 0.0139311700000000, -0.0010315500000000 ] - [ 0.0006484200000000, -0.0001499800000000, -0.0001763800000000 ] - [ -0.0051109900000000, -0.0138275700000000, -0.0006861700000000 ] - [ -0.0001767800000000, 0.0001968200000000, 0.0001498700000000 ] - [ 0.0001319900000000, -0.0002791900000000, -0.0008999000000000 ] - [ -0.0022860500000000, 0.0016584800000000, -0.0005892400000000 ] - [ -0.0014482300000000, -0.0017002000000000, -0.0009291900000000 ] - [ 0.0009462200000000, 0.0002215100000000, -0.0012310700000000 ] - [ -0.0007930000000000, 0.0004980200000000, -0.0005534800000000 ] - [ 0.0003298600000000, 0.0002704000000000, -0.0005101500000000 ] - [ -0.0011700700000000, -0.0000579900000000, 0.0003913400000000 ] - [ -0.0000675200000000, 0.0001758600000000, 0.0004374200000000 ] - [ 0.0012280600000000, 0.0002815700000000, 0.0001484300000000 ] - [ -0.0033501700000000, -0.0009853200000000, 0.0006209900000000 ] - [ -0.0029531700000000, 0.0005520900000000, -0.0003437400000000 ] - [ 0.0016135900000000, -0.0007248100000000, -0.0007976700000000 ] - [ -0.0003894500000000, 0.0104205300000000, 0.0069767100000000 ] - [ 0.0002354100000000, -0.0000088600000000, 0.0000254700000000 ] - [ 0.0004241600000000, -0.0006305200000000, -0.0002579700000000 ] - [ -0.0003092700000000, -0.0007415500000000, 0.0005584000000000 ] - [ 0.0015615100000000, -0.0002736500000000, -0.0003568400000000 ] - [ -0.0004607800000000, -0.0001069100000000, 0.0003727000000000 ] - [ 0.0022699100000000, 0.0010642700000000, 0.0007293900000000 ] - [ 0.0002477400000000, 0.0008945000000000, 0.0014549600000000 ] - [ 0.0010669900000000, -0.0010254400000000, 0.0015973200000000 ] - [ 0.0053734800000000, -0.0091898000000000, 0.0089968100000000 ] - [ 0.0047083600000000, 0.0084954700000000, 0.0080080600000000 ] - [ 0.0003607900000000, 0.0002384600000000, 0.0005148700000000 ] - [ -0.0001679000000000, -0.0005490400000000, -0.0005652300000000 ] - [ -0.0016675300000000, -0.0004800800000000, -0.0002895600000000 ] - [ -0.0008849300000000, 0.0005358400000000, -0.0009188200000000 ] - [ 0.0006132900000000, 0.0006187200000000, -0.0011942600000000 ] - [ 0.0005983300000000, -0.0006257000000000, -0.0004813400000000 ] - [ -0.0014021400000000, 0.0001682400000000, 0.0014731500000000 ] - [ -0.0007391200000000, -0.0007743400000000, 0.0008024700000000 ] - [ 0.0012602900000000, 0.0000177100000000, -0.0011494100000000 ] - [ 0.0007631000000000, -0.0005277400000000, -0.0006445100000000 ] - [ 0.0003639400000000, 0.0003574600000000, -0.0001467700000000 ] - [ 0.0001088000000000, 0.0011380000000000, 0.0000191400000000 ] - [ -0.0003033100000000, 0.0002491300000000, 0.0005254400000000 ] - [ 0.0000908700000000, 0.0007840900000000, -0.0000669600000000 ] - [ -0.0004326500000000, -0.0006366500000000, 0.0015262500000000 ] - [ 0.0008751000000000, -0.0008427700000000, -0.0006866100000000 ] - [ 0.0003476300000000, 0.0005754600000000, 0.0009113800000000 ] - [ 0.0018855900000000, 0.0003052100000000, 0.0002206500000000 ] - [ -0.0003295000000000, 0.0003052000000000, 0.0002350400000000 ] - [ 0.0011858200000000, -0.0006061400000000, 0.0005403400000000 ] - [ 0.0011942900000000, -0.0000050000000000, 0.0005402300000000 ] - [ 0.0016254000000000, -0.0001278600000000, -0.0002313900000000 ] - [ 0.0002123800000000, 0.0000967100000000, 0.0000573200000000 ] - [ 0.0007928200000000, 0.0001569200000000, 0.0000911000000000 ] - [ -0.0006096500000000, -0.0000470000000000, 0.0003823200000000 ] - [ -0.0005392100000000, 0.0000898800000000, 0.0003170900000000 ] - [ 0.0004848000000000, -0.0010129700000000, 0.0003447400000000 ] - [ 0.0013098000000000, 0.0009696000000000, 0.0000204600000000 ] - [ 0.0002930700000000, -0.0001287500000000, -0.0000070300000000 ] - [ 0.0148698900000000, 0.0062370800000000, -0.0018804200000000 ] - [ -0.0000359900000000, 0.0001537800000000, -0.0001105400000000 ] - [ 0.0145776500000000, -0.0058450300000000, -0.0009440000000000 ] - [ -0.0004229400000000, 0.0002895400000000, 0.0008337700000000 ] - [ -0.0009832000000000, 0.0001011500000000, 0.0012667700000000 ] - [ 0.0025172300000000, 0.0003855300000000, 0.0003642400000000 ] - [ 0.0029091700000000, -0.0008266900000000, -0.0005793200000000 ] - [ -0.0005705300000000, -0.0005526700000000, 0.0003189200000000 ] - [ 0.0004221200000000, 0.0006399600000000, -0.0002565400000000 ] - [ -0.0003077100000000, 0.0007344700000000, 0.0005526200000000 ] - [ -0.0004386700000000, -0.0105145100000000, 0.0070247100000000 ] - [ 0.0002361900000000, 0.0000103900000000, 0.0000225800000000 ] - [ -0.0012565300000000, 0.0012001400000000, -0.0013412800000000 ] - [ -0.0000999800000000, 0.0003033500000000, -0.0004689200000000 ] - [ -0.0005564600000000, -0.0004147100000000, -0.0002707100000000 ] - [ 0.0006049200000000, 0.0004807000000000, 0.0006054600000000 ] - [ -0.0001540000000000, 0.0004507600000000, -0.0001380500000000 ] - [ 0.0006209900000000, -0.0011972500000000, 0.0002904000000000 ] - [ -0.0000773500000000, 0.0004156700000000, -0.0007820500000000 ] - [ -0.0008614800000000, -0.0012336700000000, -0.0012113400000000 ] - [ -0.0007139600000000, 0.0003565900000000, 0.0017835300000000 ] - [ 0.0004327000000000, 0.0001291500000000, 0.0002151000000000 ] - [ 0.0012159000000000, -0.0000741900000000, -0.0003928900000000 ] - [ 0.0000716200000000, -0.0002901700000000, 0.0011622100000000 ] - [ 0.0012133400000000, -0.0024400800000000, 0.0075408400000000 ] - [ 0.0012742200000000, 0.0040530400000000, 0.0075365100000000 ] - [ 0.0113449900000000, -0.0007812000000000, 0.0026089900000000 ] - [ -0.0009334400000000, -0.0008105300000000, 0.0007571600000000 ] - [ 0.0070321600000000, -0.0004590300000000, -0.0038920900000000 ] - [ -0.0065763900000000, -0.0011280900000000, 0.0051764800000000 ] - [ -0.0053341700000000, 0.0031841800000000, 0.0060886200000000 ] - [ 0.0082968900000000, 0.0025694700000000, -0.0030030000000000 ] - [ 0.0265218300000000, -0.0015545000000000, 0.0052812500000000 ] - [ -0.0005734800000000, -0.0011643100000000, 0.0003219200000000 ] - [ 0.0282038700000000, -0.0000708800000000, 0.0050550600000000 ] - [ -0.0018330000000000, -0.0009015100000000, -0.0006194200000000 ] - [ -0.0031110800000000, -0.0035475800000000, -0.0042670000000000 ] - [ -0.0031267600000000, 0.0051319400000000, -0.0042338000000000 ] - [ -0.0149045600000000, -0.0007868000000000, 0.0029635000000000 ] - [ 0.0010861900000000, -0.0008112500000000, -0.0032630600000000 ] - [ -0.0035931400000000, 0.0009357300000000, -0.0005832200000000 ] - [ 0.0026461500000000, -0.0042385600000000, -0.0045535800000000 ] - [ 0.0039435500000000, 0.0062989900000000, -0.0035813900000000 ] - [ -0.0023457200000000, 0.0011393000000000, 0.0003908100000000 ] - [ -0.0019654900000000, -0.0010043400000000, 0.0016599300000000 ] - [ 0.0017205200000000, -0.0012117700000000, -0.0008649200000000 ] - [ -0.0032427500000000, -0.0010671200000000, 0.0006986300000000 ] - [ 0.0004796200000000, -0.0008594700000000, -0.0018357300000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006291000000000, -0.0009037100000000, 0.0032992400000000 ] - [ -0.0003115400000000, -0.0003804400000000, 0.0002579600000000 ] - [ 0.0003115400000000, -0.0003804400000000, -0.0002579600000000 ] - [ -0.0006291000000000, -0.0009037100000000, -0.0032992400000000 ] - [ -0.0000272300000000, 0.0001302200000000, -0.0001959100000000 ] - [ 0.0004881200000000, 0.0001722100000000, -0.0005315200000000 ] - [ 0.0000272300000000, 0.0001302200000000, 0.0001959100000000 ] - [ -0.0004881200000000, 0.0001722100000000, 0.0005315200000000 ] - [ 0.0029106000000000, -0.0003667500000000, -0.0010134000000000 ] - [ -0.0004181200000000, -0.0002228800000000, 0.0006032300000000 ] - [ -0.0029106000000000, -0.0003667500000000, 0.0010134000000000 ] - [ 0.0004181200000000, -0.0002228800000000, -0.0006032300000000 ] - [ 0.0000000000000000, -0.0236786100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002695400000000, 0.0000000000000000 ] - [ -0.0002567600000000, -0.0003871800000000, 0.0001286500000000 ] - [ 0.0002567600000000, -0.0003871800000000, -0.0001286500000000 ] - [ 0.0036928500000000, 0.0057763900000000, 0.0007711900000000 ] - [ 0.0004039500000000, 0.0000132100000000, -0.0001613000000000 ] - [ -0.0036928500000000, 0.0057763900000000, -0.0007711900000000 ] - [ -0.0004039500000000, 0.0000132100000000, 0.0001613000000000 ] - [ -0.0001039800000000, -0.0005646000000000, 0.0000778600000000 ] - [ -0.0001084500000000, -0.0008359500000000, 0.0003892200000000 ] - [ 0.0001084500000000, -0.0008359500000000, -0.0003892200000000 ] - [ 0.0001039800000000, -0.0005646000000000, -0.0000778600000000 ] - [ 0.0010216100000000, 0.0009660300000000, -0.0007091500000000 ] - [ 0.0002305900000000, 0.0002802200000000, -0.0004742500000000 ] - [ -0.0010216100000000, 0.0009660300000000, 0.0007091500000000 ] - [ -0.0002305900000000, 0.0002802200000000, 0.0004742500000000 ] - [ 0.0001027700000000, -0.0001275200000000, 0.0004048300000000 ] - [ -0.0002528400000000, 0.0001492100000000, 0.0011755000000000 ] - [ 0.0002528400000000, 0.0001492100000000, -0.0011755000000000 ] - [ -0.0001027700000000, -0.0001275200000000, -0.0004048300000000 ] - [ 0.0020185500000000, -0.0001588200000000, 0.0012442900000000 ] - [ 0.0000087400000000, -0.0000664400000000, -0.0000222100000000 ] - [ -0.0000731400000000, 0.0001145200000000, 0.0000112000000000 ] - [ 0.0000408500000000, 0.0003106900000000, -0.0002196000000000 ] - [ -0.0003434800000000, 0.0003146900000000, -0.0005704800000000 ] - [ -0.0002643600000000, 0.0001048700000000, -0.0003090200000000 ] - [ 0.0003434800000000, 0.0003146900000000, 0.0005704800000000 ] - [ 0.0002643600000000, 0.0001048700000000, 0.0003090200000000 ] - [ 0.0004250600000000, -0.0004813900000000, 0.0006424000000000 ] - [ 0.0002832100000000, -0.0002578400000000, 0.0004880900000000 ] - [ -0.0002832100000000, -0.0002578400000000, -0.0004880900000000 ] - [ -0.0004250600000000, -0.0004813900000000, -0.0006424000000000 ] - [ -0.0004127500000000, 0.0000913300000000, 0.0004027300000000 ] - [ -0.0003177200000000, 0.0001523900000000, -0.0005774000000000 ] - [ 0.0003177200000000, 0.0001523900000000, 0.0005774000000000 ] - [ 0.0004127500000000, 0.0000913300000000, -0.0004027300000000 ] - [ -0.0003335500000000, -0.0002297100000000, 0.0004020600000000 ] - [ -0.0004570300000000, -0.0000657900000000, 0.0005736400000000 ] - [ 0.0004570300000000, -0.0000657900000000, -0.0005736400000000 ] - [ 0.0003335500000000, -0.0002297100000000, -0.0004020600000000 ] - [ 0.0000262100000000, 0.0007072300000000, -0.0001098700000000 ] - [ 0.0003338900000000, 0.0003398800000000, -0.0003236000000000 ] - [ -0.0000262100000000, 0.0007072300000000, 0.0001098700000000 ] - [ -0.0003338900000000, 0.0003398800000000, 0.0003236000000000 ] - [ -0.0002858400000000, 0.0001752500000000, 0.0002850800000000 ] - [ -0.0003929800000000, 0.0000851200000000, 0.0001825400000000 ] - [ 0.0002858400000000, 0.0001752500000000, -0.0002850800000000 ] - [ 0.0003929800000000, 0.0000851200000000, -0.0001825400000000 ] - [ 0.0000000000000000, 0.0003547800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003635000000000, 0.0000000000000000 ] - [ -0.0002987100000000, -0.0002500100000000, -0.0000963800000000 ] - [ 0.0002987100000000, -0.0002500100000000, 0.0000963800000000 ] - [ 0.0005337500000000, -0.0000080200000000, -0.0001377500000000 ] - [ 0.0004077300000000, 0.0000493100000000, -0.0001417000000000 ] - [ -0.0005337500000000, -0.0000080200000000, 0.0001377500000000 ] - [ -0.0004077300000000, 0.0000493100000000, 0.0001417000000000 ] - [ -0.0005725300000000, 0.0004724600000000, 0.0001552900000000 ] - [ -0.0004917400000000, 0.0001713500000000, 0.0001327500000000 ] - [ 0.0004917400000000, 0.0001713500000000, -0.0001327500000000 ] - [ 0.0005725300000000, 0.0004724600000000, -0.0001552900000000 ] - [ -0.0012399600000000, -0.0004210000000000, -0.0003581100000000 ] - [ 0.0001594100000000, 0.0001516600000000, -0.0004682900000000 ] - [ 0.0012399600000000, -0.0004210000000000, 0.0003581100000000 ] - [ -0.0001594100000000, 0.0001516600000000, 0.0004682900000000 ] - [ -0.0000176300000000, -0.0001102600000000, 0.0006016900000000 ] - [ -0.0002440900000000, -0.0002166500000000, 0.0004459800000000 ] - [ 0.0002440900000000, -0.0002166500000000, -0.0004459800000000 ] - [ 0.0000176300000000, -0.0001102600000000, -0.0006016900000000 ] - [ 0.0000731400000000, 0.0001145200000000, -0.0000112000000000 ] - [ -0.0000408500000000, 0.0003106900000000, 0.0002196000000000 ] - [ -0.0020185500000000, -0.0001588200000000, -0.0012442900000000 ] - [ -0.0000087400000000, -0.0000664400000000, 0.0000222100000000 ] - [ -0.0006552100000000, 0.0016092800000000, -0.0011729900000000 ] - [ -0.0003656300000000, 0.0004685100000000, -0.0005734800000000 ] - [ 0.0006552100000000, 0.0016092800000000, 0.0011729900000000 ] - [ 0.0003656300000000, 0.0004685100000000, 0.0005734800000000 ] - [ 0.0002963500000000, -0.0001198100000000, 0.0002772100000000 ] - [ 0.0000880600000000, 0.0000601100000000, 0.0003938400000000 ] - [ -0.0000880600000000, 0.0000601100000000, -0.0003938400000000 ] - [ -0.0002963500000000, -0.0001198100000000, -0.0002772100000000 ] - [ -0.0004200200000000, -0.0001047100000000, -0.0000111900000000 ] - [ -0.0003995500000000, -0.0000537700000000, 0.0001917700000000 ] - [ 0.0003995500000000, -0.0000537700000000, -0.0001917700000000 ] - [ 0.0004200200000000, -0.0001047100000000, 0.0000111900000000 ] - [ -0.0011984700000000, 0.0006375100000000, 0.0021122700000000 ] - [ 0.0011984700000000, 0.0006375100000000, -0.0021122700000000 ] - [ 0.0000000000000000, -0.0079864000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010014000000000, 0.0000000000000000 ] - [ 0.0001131800000000, 0.0016543200000000, -0.0024794500000000 ] - [ -0.0009186700000000, 0.0014301400000000, 0.0000181000000000 ] - [ 0.0009186700000000, 0.0014301400000000, -0.0000181000000000 ] - [ -0.0001131800000000, 0.0016543200000000, 0.0024794500000000 ] - [ -0.0076795400000000, 0.0104362400000000, -0.0023878900000000 ] - [ 0.0005407100000000, -0.0006810400000000, 0.0003564000000000 ] - [ 0.0076795400000000, 0.0104362400000000, 0.0023878900000000 ] - [ -0.0005407100000000, -0.0006810400000000, -0.0003564000000000 ] - [ -0.0004132100000000, 0.0002277900000000, -0.0004912800000000 ] - [ 0.0004132100000000, 0.0002277900000000, 0.0004912800000000 ] - [ 0.0000000000000000, -0.0001910800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002324900000000, 0.0000000000000000 ] - [ -0.0006081900000000, 0.0008544800000000, -0.0004943800000000 ] - [ -0.0014835900000000, -0.0012703100000000, -0.0017457900000000 ] - [ 0.0014835900000000, -0.0012703100000000, 0.0017457900000000 ] - [ 0.0006081900000000, 0.0008544800000000, 0.0004943800000000 ] - [ 0.0005158600000000, -0.0021882500000000, 0.0005496200000000 ] - [ 0.0006229400000000, -0.0015827000000000, 0.0006329200000000 ] - [ -0.0005158600000000, -0.0021882500000000, -0.0005496200000000 ] - [ -0.0006229400000000, -0.0015827000000000, -0.0006329200000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012802000000000, 0.0002722300000000, -0.0026453800000000 ] - [ -0.0003530200000000, -0.0002276000000000, 0.0004110900000000 ] - [ 0.0003530200000000, -0.0002276000000000, -0.0004110900000000 ] - [ 0.0012802000000000, 0.0002722300000000, 0.0026453800000000 ] - [ 0.0006991400000000, 0.0004669400000000, -0.0004938500000000 ] - [ 0.0001757100000000, 0.0004376700000000, -0.0001355100000000 ] - [ -0.0006991400000000, 0.0004669400000000, 0.0004938500000000 ] - [ -0.0001757100000000, 0.0004376700000000, 0.0001355100000000 ] - [ -0.0037191800000000, 0.0003213900000000, 0.0016381400000000 ] - [ -0.0003647600000000, 0.0001581900000000, 0.0000177100000000 ] - [ 0.0037191800000000, 0.0003213900000000, -0.0016381400000000 ] - [ 0.0003647600000000, 0.0001581900000000, -0.0000177100000000 ] - [ 0.0000000000000000, 0.0242730900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003405400000000, 0.0000000000000000 ] - [ 0.0002546700000000, -0.0002227000000000, -0.0001293100000000 ] - [ -0.0002546700000000, -0.0002227000000000, 0.0001293100000000 ] - [ -0.0027702200000000, -0.0056096900000000, -0.0010761700000000 ] - [ 0.0004210500000000, 0.0000358600000000, -0.0001644900000000 ] - [ 0.0027702200000000, -0.0056096900000000, 0.0010761700000000 ] - [ -0.0004210500000000, 0.0000358600000000, 0.0001644900000000 ] - [ -0.0007234500000000, 0.0005201400000000, 0.0002473700000000 ] - [ -0.0007178300000000, 0.0007911600000000, -0.0000631400000000 ] - [ 0.0007178300000000, 0.0007911600000000, 0.0000631400000000 ] - [ 0.0007234500000000, 0.0005201400000000, -0.0002473700000000 ] - [ -0.0006207100000000, -0.0005184800000000, -0.0002397100000000 ] - [ 0.0001621200000000, 0.0001627900000000, -0.0004719600000000 ] - [ 0.0006207100000000, -0.0005184800000000, 0.0002397100000000 ] - [ -0.0001621200000000, 0.0001627900000000, 0.0004719600000000 ] - [ -0.0004981400000000, -0.0003156000000000, 0.0005417400000000 ] - [ -0.0001379000000000, -0.0005931200000000, -0.0002356700000000 ] - [ 0.0001379000000000, -0.0005931200000000, 0.0002356700000000 ] - [ 0.0004981400000000, -0.0003156000000000, -0.0005417400000000 ] - [ -0.0020452800000000, 0.0001720200000000, -0.0012542300000000 ] - [ -0.0000088300000000, 0.0000673900000000, 0.0000220000000000 ] - [ 0.0000721400000000, -0.0001179600000000, -0.0000098000000000 ] - [ -0.0000409900000000, -0.0003120000000000, 0.0002198000000000 ] - [ -0.0003611500000000, 0.0004678000000000, -0.0005027900000000 ] - [ -0.0004411400000000, 0.0006800000000000, -0.0007676800000000 ] - [ 0.0003611500000000, 0.0004678000000000, 0.0005027900000000 ] - [ 0.0004411400000000, 0.0006800000000000, 0.0007676800000000 ] - [ 0.0002796300000000, -0.0003007600000000, 0.0004315700000000 ] - [ 0.0004335200000000, -0.0005513700000000, 0.0006120200000000 ] - [ -0.0004335200000000, -0.0005513700000000, -0.0006120200000000 ] - [ -0.0002796300000000, -0.0003007600000000, -0.0004315700000000 ] - [ -0.0003704800000000, -0.0000260300000000, 0.0002179300000000 ] - [ -0.0004648400000000, -0.0000901000000000, 0.0011912600000000 ] - [ 0.0004648400000000, -0.0000901000000000, -0.0011912600000000 ] - [ 0.0003704800000000, -0.0000260300000000, -0.0002179300000000 ] - [ -0.0003314100000000, -0.0003790600000000, 0.0002656800000000 ] - [ -0.0002058800000000, -0.0005447000000000, 0.0000907100000000 ] - [ 0.0002058800000000, -0.0005447000000000, -0.0000907100000000 ] - [ 0.0003314100000000, -0.0003790600000000, -0.0002656800000000 ] - [ 0.0006416900000000, -0.0000992900000000, -0.0005584500000000 ] - [ 0.0003295500000000, 0.0002697100000000, -0.0003429600000000 ] - [ -0.0006416900000000, -0.0000992900000000, 0.0005584500000000 ] - [ -0.0003295500000000, 0.0002697100000000, 0.0003429600000000 ] - [ -0.0004961000000000, -0.0002437700000000, 0.0003398300000000 ] - [ -0.0003903900000000, -0.0001527200000000, 0.0004421600000000 ] - [ 0.0004961000000000, -0.0002437700000000, -0.0003398300000000 ] - [ 0.0003903900000000, -0.0001527200000000, -0.0004421600000000 ] - [ 0.0000000000000000, 0.0002547900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002458300000000, 0.0000000000000000 ] - [ 0.0003026200000000, -0.0003589100000000, 0.0000971700000000 ] - [ -0.0003026200000000, -0.0003589100000000, -0.0000971700000000 ] - [ 0.0002881600000000, 0.0000630300000000, -0.0001890000000000 ] - [ 0.0004171600000000, 0.0000000700000000, -0.0001845800000000 ] - [ -0.0002881600000000, 0.0000630300000000, 0.0001890000000000 ] - [ -0.0004171600000000, 0.0000000700000000, 0.0001845800000000 ] - [ -0.0002494700000000, -0.0005259000000000, 0.0001722400000000 ] - [ -0.0003323000000000, -0.0002221300000000, 0.0001934100000000 ] - [ 0.0003323000000000, -0.0002221300000000, -0.0001934100000000 ] - [ 0.0002494700000000, -0.0005259000000000, -0.0001722400000000 ] - [ 0.0016628000000000, 0.0008827900000000, -0.0005912900000000 ] - [ 0.0002348900000000, 0.0002926900000000, -0.0004784800000000 ] - [ -0.0016628000000000, 0.0008827900000000, 0.0005912900000000 ] - [ -0.0002348900000000, 0.0002926900000000, 0.0004784800000000 ] - [ -0.0003742000000000, -0.0003341100000000, 0.0003437500000000 ] - [ -0.0001491300000000, -0.0002272200000000, 0.0005010700000000 ] - [ 0.0001491300000000, -0.0002272200000000, -0.0005010700000000 ] - [ 0.0003742000000000, -0.0003341100000000, -0.0003437500000000 ] - [ -0.0000721400000000, -0.0001179600000000, 0.0000098000000000 ] - [ 0.0000409900000000, -0.0003120000000000, -0.0002198000000000 ] - [ 0.0020452800000000, 0.0001720200000000, 0.0012542300000000 ] - [ 0.0000088300000000, 0.0000673900000000, -0.0000220000000000 ] - [ -0.0000526600000000, -0.0008263800000000, 0.0000930700000000 ] - [ -0.0003398700000000, 0.0003146200000000, -0.0005023300000000 ] - [ 0.0000526600000000, -0.0008263800000000, -0.0000930700000000 ] - [ 0.0003398700000000, 0.0003146200000000, 0.0005023300000000 ] - [ 0.0004089000000000, -0.0006638900000000, 0.0007999200000000 ] - [ 0.0006197400000000, -0.0008431900000000, 0.0006816800000000 ] - [ -0.0006197400000000, -0.0008431900000000, -0.0006816800000000 ] - [ -0.0004089000000000, -0.0006638900000000, -0.0007999200000000 ] - [ -0.0003627400000000, 0.0001732000000000, 0.0006365200000000 ] - [ -0.0003832700000000, 0.0001234100000000, 0.0004346600000000 ] - [ 0.0003832700000000, 0.0001234100000000, -0.0004346600000000 ] - [ 0.0003627400000000, 0.0001732000000000, -0.0006365200000000 ] - [ 0.0012099800000000, 0.0009662800000000, -0.0021206600000000 ] - [ -0.0012099800000000, 0.0009662800000000, 0.0021206600000000 ] - [ 0.0000000000000000, 0.0063479800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006057300000000, 0.0000000000000000 ] - [ -0.0013646000000000, 0.0004330000000000, 0.0015311400000000 ] - [ -0.0003261300000000, 0.0006521100000000, -0.0009775200000000 ] - [ 0.0003261300000000, 0.0006521100000000, 0.0009775200000000 ] - [ 0.0013646000000000, 0.0004330000000000, -0.0015311400000000 ] - [ 0.0091506800000000, -0.0126350500000000, 0.0033949400000000 ] - [ 0.0007035100000000, -0.0013983300000000, 0.0005963200000000 ] - [ -0.0091506800000000, -0.0126350500000000, -0.0033949400000000 ] - [ -0.0007035100000000, -0.0013983300000000, -0.0005963200000000 ] - [ 0.0004120900000000, 0.0013976300000000, 0.0004962300000000 ] - [ -0.0004120900000000, 0.0013976300000000, -0.0004962300000000 ] - [ 0.0000000000000000, -0.0014326600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013826300000000, 0.0000000000000000 ] - [ -0.0006379100000000, 0.0012220900000000, -0.0004547900000000 ] - [ 0.0002516600000000, 0.0033558900000000, 0.0008113300000000 ] - [ -0.0002516600000000, 0.0033558900000000, -0.0008113300000000 ] - [ 0.0006379100000000, 0.0012220900000000, 0.0004547900000000 ] - [ 0.0007176600000000, 0.0001112500000000, 0.0004022400000000 ] - [ 0.0006238900000000, -0.0004919100000000, 0.0003138600000000 ] - [ -0.0007176600000000, 0.0001112500000000, -0.0004022400000000 ] - [ -0.0006238900000000, -0.0004919100000000, -0.0003138600000000 ]- atom: 13 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ 0.0057570800000000, 0.0005043100000000, 0.0010132200000000 ] - [ -0.0009852400000000, -0.0000531000000000, 0.0009755300000000 ] - [ -0.0003230400000000, -0.0005543700000000, 0.0003077800000000 ] - [ 0.0063799400000000, -0.0011012400000000, 0.0003324400000000 ] - [ -0.0023154600000000, 0.0021055800000000, 0.0026849900000000 ] - [ 0.0002323100000000, 0.0003338300000000, 0.0000104600000000 ] - [ -0.0029774800000000, -0.0015015500000000, 0.0033684800000000 ] - [ -0.0004295000000000, 0.0002752900000000, 0.0006776200000000 ] - [ -0.0060445900000000, -0.0047172400000000, 0.0057305600000000 ] - [ -0.0005173600000000, -0.0003963100000000, 0.0012078300000000 ] - [ -0.0051561300000000, 0.0045839800000000, 0.0050639800000000 ] - [ 0.0002645200000000, 0.0003321800000000, 0.0005887400000000 ] - [ 0.0353318800000000, 0.0003106100000000, -0.0101748200000000 ] - [ -0.0003918000000000, 0.0003048400000000, 0.0001079900000000 ] - [ 0.0001048700000000, -0.0000489500000000, 0.0004725700000000 ] - [ 0.0001047200000000, -0.0005585900000000, 0.0004717100000000 ] - [ 0.0024627900000000, -0.0061156100000000, -0.0010725700000000 ] - [ 0.0002383300000000, 0.0001514300000000, -0.0000763400000000 ] - [ 0.0016541500000000, 0.0061552600000000, -0.0007577800000000 ] - [ -0.0005856000000000, -0.0001032400000000, 0.0002487800000000 ] - [ -0.0010149500000000, 0.0004298100000000, 0.0007046700000000 ] - [ -0.0000207900000000, -0.0005125800000000, 0.0011465900000000 ] - [ 0.0008064400000000, 0.0004678900000000, 0.0008266300000000 ] - [ -0.0001878000000000, -0.0004729300000000, 0.0003778800000000 ] - [ 0.0006574200000000, 0.0001173800000000, -0.0005889200000000 ] - [ 0.0000085300000000, 0.0001709700000000, -0.0003561500000000 ] - [ 0.0002675500000000, 0.0003256500000000, 0.0003569600000000 ] - [ -0.0003852700000000, 0.0002742000000000, 0.0005909400000000 ] - [ -0.0012594100000000, -0.0005986400000000, 0.0007273900000000 ] - [ 0.0013454600000000, 0.0005804300000000, 0.0006802400000000 ] - [ 0.0017463600000000, -0.0010276900000000, -0.0002693600000000 ] - [ -0.0008625300000000, 0.0001524400000000, -0.0002204000000000 ] - [ 0.0013336700000000, -0.0037797900000000, -0.0027934300000000 ] - [ -0.0001413400000000, 0.0001404600000000, 0.0001394000000000 ] - [ -0.0001948900000000, 0.0004001300000000, -0.0000042800000000 ] - [ 0.0000564000000000, -0.0002459400000000, 0.0001605800000000 ] - [ -0.0012786300000000, 0.0007919400000000, -0.0007934500000000 ] - [ -0.0000215400000000, 0.0001743100000000, -0.0002200200000000 ] - [ -0.0005749400000000, -0.0000076700000000, 0.0002807200000000 ] - [ 0.0006827900000000, 0.0006109400000000, 0.0008560100000000 ] - [ 0.0001717800000000, -0.0002444900000000, 0.0002953900000000 ] - [ -0.0018400100000000, 0.0036405600000000, -0.0033312300000000 ] - [ -0.0025408400000000, -0.0044216100000000, -0.0044099800000000 ] - [ -0.0005321500000000, -0.0005389300000000, -0.0007789500000000 ] - [ -0.0005562100000000, 0.0003777100000000, 0.0008808500000000 ] - [ 0.0001972200000000, -0.0004128100000000, 0.0000005200000000 ] - [ 0.0009808000000000, 0.0004798200000000, -0.0006255900000000 ] - [ 0.0002261400000000, -0.0003116200000000, 0.0002586100000000 ] - [ -0.0007556100000000, -0.0001922600000000, 0.0006227100000000 ] - [ 0.0000687200000000, -0.0004103200000000, 0.0000773600000000 ] - [ 0.0007328600000000, -0.0001970600000000, -0.0005917200000000 ] - [ -0.0000928000000000, -0.0004161300000000, -0.0000439900000000 ] - [ 0.0003830500000000, 0.0004887500000000, -0.0005938300000000 ] - [ 0.0002030000000000, 0.0003547900000000, -0.0001781800000000 ] - [ -0.0002781300000000, 0.0001204700000000, 0.0000723200000000 ] - [ -0.0004601900000000, 0.0002532700000000, 0.0004892400000000 ] - [ -0.0005712400000000, -0.0002657700000000, 0.0002374300000000 ] - [ -0.0003478200000000, 0.0000842300000000, 0.0000891500000000 ] - [ 0.0002114500000000, 0.0001997500000000, -0.0003851800000000 ] - [ 0.0004341400000000, -0.0001502300000000, -0.0005341300000000 ] - [ -0.0009330300000000, 0.0003046700000000, -0.0001727700000000 ] - [ 0.0003837500000000, 0.0003046700000000, 0.0000557700000000 ] - [ -0.0002664300000000, -0.0002053000000000, -0.0001619900000000 ] - [ -0.0002641200000000, -0.0004034200000000, -0.0001611300000000 ] - [ -0.0001850100000000, 0.0001057900000000, -0.0002387000000000 ] - [ 0.0005876500000000, -0.0000906500000000, -0.0001163000000000 ] - [ -0.0010081500000000, -0.0000577900000000, 0.0000873600000000 ] - [ -0.0002357600000000, 0.0001386500000000, 0.0002090200000000 ] - [ -0.0002409700000000, -0.0001764600000000, 0.0000982000000000 ] - [ -0.0007562200000000, 0.0003581700000000, 0.0001122100000000 ] - [ 0.0000667200000000, -0.0004066700000000, -0.0002133400000000 ] - [ 0.0005839500000000, 0.0001295500000000, -0.0002267600000000 ] - [ -0.0056900800000000, -0.0021383200000000, 0.0001139300000000 ] - [ 0.0003854600000000, 0.0002787300000000, -0.0004720600000000 ] - [ -0.0061000000000000, 0.0025920100000000, 0.0010584000000000 ] - [ -0.0000064600000000, 0.0001661800000000, 0.0004754200000000 ] - [ 0.0007545400000000, 0.0000621400000000, 0.0002838200000000 ] - [ -0.0013763700000000, -0.0004973400000000, 0.0005097200000000 ] - [ -0.0009848600000000, 0.0000530900000000, -0.0004376000000000 ] - [ 0.0011472800000000, -0.0005070900000000, -0.0006624500000000 ] - [ -0.0001951400000000, -0.0003988400000000, -0.0000033900000000 ] - [ 0.0000567000000000, 0.0002460100000000, 0.0001602600000000 ] - [ 0.0013203300000000, 0.0037840600000000, -0.0028030400000000 ] - [ -0.0001409200000000, -0.0001406100000000, 0.0001399000000000 ] - [ -0.0000158000000000, 0.0002863000000000, -0.0005007500000000 ] - [ -0.0004598400000000, 0.0003507000000000, -0.0004508900000000 ] - [ 0.0006887200000000, 0.0004981600000000, 0.0005734000000000 ] - [ 0.0002454000000000, 0.0004341200000000, 0.0006249500000000 ] - [ 0.0006762700000000, -0.0010827400000000, 0.0011725200000000 ] - [ -0.0000156900000000, 0.0004186400000000, 0.0003552200000000 ] - [ -0.0007220500000000, -0.0012089100000000, -0.0007228700000000 ] - [ -0.0000304500000000, 0.0002949600000000, 0.0000944000000000 ] - [ -0.0001777200000000, -0.0000787700000000, 0.0000891200000000 ] - [ -0.0007614100000000, -0.0000335600000000, 0.0002365300000000 ] - [ 0.0000199100000000, 0.0001001100000000, -0.0003870900000000 ] - [ 0.0006040500000000, 0.0001440600000000, -0.0005314200000000 ] - [ 0.0009539400000000, 0.0037086300000000, -0.0050589400000000 ] - [ 0.0009545100000000, -0.0020765500000000, -0.0050347800000000 ] - [ -0.0051786300000000, -0.0007998200000000, 0.0008462200000000 ] - [ 0.0007070500000000, -0.0008080100000000, -0.0008637400000000 ] - [ -0.0027434700000000, -0.0007392000000000, -0.0022949400000000 ] - [ 0.0027041900000000, 0.0023050800000000, -0.0027879600000000 ] - [ 0.0039562100000000, -0.0002351600000000, -0.0018308800000000 ] - [ -0.0014813900000000, 0.0028091700000000, -0.0013414800000000 ] - [ -0.0117817800000000, -0.0015427600000000, 0.0066995900000000 ] - [ 0.0014380300000000, -0.0009434900000000, -0.0004659800000000 ] - [ -0.0128435700000000, -0.0005061800000000, 0.0058578400000000 ] - [ 0.0001887300000000, -0.0011323300000000, -0.0014236000000000 ] - [ 0.0006660100000000, 0.0023527800000000, 0.0017494000000000 ] - [ 0.0006624200000000, -0.0007358100000000, 0.0017471900000000 ] - [ 0.0065256100000000, -0.0008085200000000, -0.0005775600000000 ] - [ -0.0009649300000000, -0.0008071000000000, -0.0001899700000000 ] - [ 0.0008152100000000, 0.0011628700000000, -0.0006873000000000 ] - [ -0.0028632200000000, 0.0020289100000000, 0.0010323100000000 ] - [ -0.0016161000000000, 0.0000386800000000, 0.0019964500000000 ] - [ 0.0020587400000000, 0.0009132000000000, 0.0002674100000000 ] - [ 0.0018931900000000, -0.0012096400000000, 0.0007146900000000 ] - [ 0.0000981600000000, -0.0010053400000000, 0.0001580100000000 ] - [ 0.0006428600000000, -0.0008623300000000, -0.0002367000000000 ] - [ -0.0011471100000000, -0.0010679800000000, -0.0007968700000000 ]- atom: 17 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ -0.0048320500000000, 0.0019541600000000, 0.0036638100000000 ] - [ 0.0004430100000000, -0.0007293200000000, -0.0005764700000000 ] - [ 0.0006976000000000, -0.0001848300000000, -0.0004977600000000 ] - [ 0.0000025000000000, 0.0000895600000000, 0.0003660900000000 ] - [ 0.0014824800000000, 0.0004691600000000, -0.0012566600000000 ] - [ -0.0001967900000000, 0.0005370100000000, 0.0001944600000000 ] - [ 0.0108751400000000, -0.0032050000000000, -0.0097283300000000 ] - [ -0.0001054000000000, 0.0004685100000000, 0.0000012900000000 ] - [ -0.0003820000000000, 0.0003141200000000, -0.0003162000000000 ] - [ -0.0004589700000000, 0.0000442600000000, 0.0000442200000000 ] - [ 0.0001855000000000, -0.0031521000000000, -0.0052728200000000 ] - [ 0.0004547900000000, -0.0001557100000000, -0.0005427200000000 ] - [ -0.0047307500000000, 0.0035303400000000, -0.0009114600000000 ] - [ 0.0002351600000000, 0.0002967100000000, -0.0000428200000000 ] - [ 0.0005416800000000, 0.0000041000000000, -0.0003499500000000 ] - [ -0.0018709900000000, -0.0000004000000000, -0.0008750600000000 ] - [ -0.0545682100000000, 0.0435340600000000, -0.0011626200000000 ] - [ 0.0005594700000000, -0.0000109100000000, -0.0002502200000000 ] - [ 0.0099563200000000, 0.0052664000000000, 0.0023261100000000 ] - [ -0.0003166000000000, 0.0001382500000000, 0.0001741600000000 ] - [ -0.0001856000000000, -0.0000790700000000, 0.0000943700000000 ] - [ -0.0012227700000000, 0.0007649000000000, -0.0001693900000000 ] - [ 0.0002137300000000, 0.0000858500000000, -0.0001162800000000 ] - [ 0.0002091000000000, -0.0007373200000000, -0.0009425800000000 ] - [ -0.0063403500000000, 0.0014097900000000, -0.0001582600000000 ] - [ 0.0005354100000000, 0.0003019500000000, -0.0005850800000000 ] - [ 0.0068134600000000, -0.0016412500000000, -0.0012160800000000 ] - [ -0.0003625100000000, 0.0002841200000000, 0.0005003700000000 ] - [ 0.0002742600000000, -0.0001508200000000, 0.0003755800000000 ] - [ -0.0016072300000000, -0.0009601900000000, 0.0007264100000000 ] - [ -0.0002747300000000, -0.0005019500000000, -0.0005769600000000 ] - [ 0.0006080300000000, -0.0004649300000000, -0.0005946900000000 ] - [ -0.0000519200000000, 0.0001626400000000, 0.0001571700000000 ] - [ 0.0000637900000000, -0.0000757500000000, 0.0000333600000000 ] - [ 0.0006045500000000, 0.0005535300000000, -0.0004633800000000 ] - [ -0.0002103200000000, -0.0003266600000000, 0.0005229900000000 ] - [ 0.0007377200000000, -0.0001503700000000, -0.0005495400000000 ] - [ -0.0006537800000000, 0.0005580400000000, -0.0005640400000000 ] - [ 0.0011568300000000, 0.0007966700000000, 0.0009564000000000 ] - [ 0.0004304500000000, 0.0007112300000000, 0.0009159200000000 ] - [ 0.0007167600000000, -0.0007909900000000, 0.0013353200000000 ] - [ 0.0010602700000000, -0.0004610900000000, 0.0011938500000000 ] - [ 0.0048482400000000, 0.0008775800000000, 0.0067152500000000 ] - [ -0.0000364600000000, -0.0000924500000000, -0.0002911900000000 ] - [ -0.0001947500000000, -0.0000294300000000, 0.0001154900000000 ] - [ -0.0007422800000000, 0.0017856500000000, 0.0078973100000000 ] - [ 0.0031000400000000, 0.0007477700000000, -0.0106585800000000 ] - [ 0.0004801100000000, 0.0006526400000000, -0.0012271800000000 ] - [ 0.0003382500000000, -0.0005958200000000, -0.0003209300000000 ] - [ -0.0007930900000000, -0.0002179500000000, 0.0011163400000000 ] - [ -0.0000246000000000, -0.0005621100000000, -0.0002900800000000 ] - [ 0.0006414000000000, -0.0001624100000000, -0.0005940600000000 ] - [ -0.0002121500000000, 0.0000501100000000, -0.0001992100000000 ] - [ 0.0005387000000000, 0.0002068100000000, -0.0004823400000000 ] - [ 0.0002011400000000, 0.0000467000000000, 0.0004203400000000 ] - [ -0.0004642900000000, 0.0002269200000000, 0.0005572700000000 ] - [ 0.0001832700000000, 0.0014063300000000, 0.0000931600000000 ] - [ -0.0003102400000000, -0.0001110200000000, 0.0005091400000000 ] - [ 0.0009418400000000, 0.0000370700000000, 0.0000912000000000 ] - [ 0.0002490600000000, 0.0004557800000000, 0.0005898700000000 ] - [ 0.0012068100000000, 0.0004283000000000, 0.0001437900000000 ] - [ -0.0001993900000000, 0.0003003500000000, 0.0000732400000000 ] - [ -0.0001243500000000, -0.0004665200000000, 0.0001229900000000 ] - [ 0.0008955800000000, -0.0003847100000000, 0.0002280000000000 ] - [ 0.0012789900000000, -0.0011508700000000, -0.0000651200000000 ] - [ 0.0003071300000000, -0.0000012900000000, -0.0000653900000000 ] - [ -0.0002969500000000, -0.0005281500000000, 0.0000901000000000 ] - [ -0.0004869800000000, -0.0001107100000000, 0.0001935600000000 ] - [ -0.0012306000000000, 0.0007978700000000, 0.0000815900000000 ] - [ -0.0000006800000000, -0.0003307700000000, 0.0002470400000000 ] - [ 0.0009094000000000, 0.0007136000000000, 0.0000008600000000 ] - [ 0.0009093300000000, 0.0001825200000000, 0.0002113800000000 ] - [ 0.0018487500000000, 0.0006981100000000, -0.0006725700000000 ] - [ -0.0001246200000000, 0.0001025400000000, -0.0002804600000000 ] - [ 0.0048757500000000, -0.0015092800000000, 0.0000900100000000 ] - [ -0.0000864800000000, 0.0001950200000000, 0.0005163000000000 ] - [ -0.0018373600000000, -0.0002400200000000, 0.0009484900000000 ] - [ 0.0013938900000000, 0.0003214700000000, 0.0002851900000000 ] - [ 0.0015521000000000, -0.0003553700000000, -0.0003782400000000 ] - [ 0.0004563600000000, -0.0001358400000000, -0.0001622000000000 ] - [ 0.0001902400000000, 0.0012923000000000, -0.0000340200000000 ] - [ -0.0000627900000000, -0.0000687500000000, -0.0003723100000000 ] - [ -0.0012859400000000, -0.0065351500000000, 0.0042902400000000 ] - [ 0.0001141100000000, -0.0000407400000000, -0.0000598900000000 ] - [ 0.0018019100000000, -0.0053531700000000, 0.0050869700000000 ] - [ -0.0002379300000000, 0.0003679000000000, -0.0005070200000000 ] - [ -0.0029557200000000, -0.0046397600000000, -0.0044815600000000 ] - [ 0.0004552600000000, 0.0004343300000000, 0.0005198500000000 ] - [ 0.0003561800000000, -0.0004374800000000, 0.0004280600000000 ] - [ 0.0002189000000000, -0.0008158100000000, 0.0005089700000000 ] - [ -0.0002149100000000, -0.0009902400000000, -0.0010023800000000 ] - [ -0.0006599000000000, -0.0008433600000000, -0.0008030500000000 ] - [ -0.0005221900000000, -0.0000930000000000, 0.0005736300000000 ] - [ -0.0001197200000000, -0.0003384300000000, -0.0001477800000000 ] - [ 0.0006637700000000, -0.0003548700000000, 0.0000801300000000 ] - [ 0.0003016200000000, -0.0003628000000000, 0.0003358600000000 ] - [ -0.0001826400000000, 0.0013268900000000, 0.0008975900000000 ] - [ 0.0014458400000000, 0.0029107000000000, 0.0024220800000000 ] - [ 0.0238947600000000, -0.0208185000000000, 0.0022811800000000 ] - [ -0.0005187900000000, -0.0011074600000000, 0.0005729300000000 ] - [ 0.0021111800000000, -0.0030494400000000, 0.0021121900000000 ] - [ -0.0045786300000000, -0.0007528900000000, 0.0056821300000000 ] - [ -0.0024067600000000, 0.0004337100000000, 0.0013496800000000 ] - [ 0.0035415000000000, -0.0017434700000000, -0.0028356600000000 ] - [ -0.0018339000000000, -0.0072237900000000, 0.0000939200000000 ] - [ 0.0004182100000000, -0.0008962500000000, -0.0000247100000000 ] - [ 0.0118193400000000, -0.0065082100000000, -0.0002500300000000 ] - [ -0.0016229700000000, -0.0010664800000000, 0.0001495800000000 ] - [ -0.0010055200000000, -0.0035504100000000, -0.0049347100000000 ] - [ -0.0023556200000000, 0.0004882700000000, -0.0011264300000000 ] - [ -0.0045660800000000, 0.0011892500000000, 0.0004870500000000 ] - [ 0.0004751400000000, -0.0007030500000000, -0.0009267900000000 ] - [ -0.0015990000000000, 0.0012471700000000, -0.0007157700000000 ] - [ -0.0015688200000000, 0.0034702400000000, -0.0031493900000000 ] - [ 0.0039280100000000, 0.0052182100000000, 0.0007110100000000 ] - [ -0.0007331700000000, 0.0014847900000000, 0.0008474100000000 ] - [ 0.0015522700000000, -0.0024519300000000, 0.0011942600000000 ] - [ 0.0005136000000000, -0.0006667700000000, 0.0007782300000000 ] - [ -0.0056161800000000, 0.0007106700000000, 0.0001311600000000 ] - [ 0.0003674000000000, -0.0009073700000000, -0.0016754500000000 ]- atom: 17 displacement: [ -0.0099999951722121, 0.0000000000000000, 0.0000098262777344 ] forces: - [ 0.0041824000000000, -0.0025468000000000, -0.0030406800000000 ] - [ -0.0011070400000000, 0.0001191600000000, 0.0012425500000000 ] - [ -0.0000347200000000, -0.0004241800000000, -0.0001681900000000 ] - [ 0.0006681900000000, -0.0006984500000000, -0.0010336800000000 ] - [ -0.0008229900000000, 0.0001368500000000, 0.0005942800000000 ] - [ 0.0008595600000000, 0.0000725000000000, -0.0008598500000000 ] - [ -0.0113775800000000, 0.0036964200000000, 0.0102447400000000 ] - [ -0.0005574500000000, 0.0001409100000000, 0.0006635000000000 ] - [ -0.0003991500000000, -0.0003801400000000, 0.0009408200000000 ] - [ -0.0003252300000000, -0.0001102200000000, 0.0005798100000000 ] - [ 0.0005975900000000, 0.0030954900000000, 0.0046616100000000 ] - [ 0.0003283100000000, 0.0000906600000000, -0.0000800600000000 ] - [ 0.0047595000000000, -0.0029311500000000, 0.0009128800000000 ] - [ -0.0002360000000000, 0.0003131900000000, 0.0000431600000000 ] - [ -0.0005375400000000, -0.0006149100000000, 0.0003525900000000 ] - [ 0.0018640400000000, -0.0006086800000000, 0.0008787200000000 ] - [ 0.0559362900000000, -0.0440809700000000, 0.0009139500000000 ] - [ 0.0002646900000000, 0.0000588300000000, -0.0000752600000000 ] - [ -0.0110221800000000, -0.0052615400000000, -0.0020476400000000 ] - [ -0.0005091800000000, -0.0000901400000000, 0.0001523800000000 ] - [ -0.0006388500000000, 0.0000296100000000, 0.0002325600000000 ] - [ 0.0003971800000000, -0.0008118100000000, 0.0004983000000000 ] - [ 0.0006152300000000, -0.0001302200000000, -0.0002106000000000 ] - [ 0.0006122700000000, 0.0006849100000000, 0.0006155400000000 ] - [ 0.0067396400000000, -0.0009808500000000, -0.0007914900000000 ] - [ -0.0001423700000000, 0.0001411000000000, -0.0003604500000000 ] - [ -0.0072195300000000, 0.0020845300000000, 0.0021631000000000 ] - [ -0.0000320200000000, 0.0001596800000000, 0.0004465300000000 ] - [ -0.0006681100000000, -0.0002918300000000, 0.0005709700000000 ] - [ 0.0012169600000000, 0.0005199800000000, 0.0002198900000000 ] - [ 0.0006681700000000, 0.0000607100000000, -0.0003684600000000 ] - [ -0.0002168700000000, 0.0000214200000000, -0.0003504400000000 ] - [ 0.0000521800000000, -0.0001614500000000, -0.0001564700000000 ] - [ -0.0000650600000000, 0.0000761400000000, -0.0000328400000000 ] - [ -0.0006069700000000, -0.0005550600000000, 0.0004656700000000 ] - [ 0.0002094400000000, 0.0003251900000000, -0.0005218400000000 ] - [ -0.0014414100000000, 0.0009302000000000, -0.0005237000000000 ] - [ -0.0000533300000000, 0.0002273100000000, -0.0005149900000000 ] - [ -0.0004534300000000, -0.0000149800000000, 0.0001189800000000 ] - [ 0.0002746600000000, 0.0000726400000000, 0.0001604400000000 ] - [ -0.0000124300000000, 0.0000078300000000, -0.0002581400000000 ] - [ -0.0003579700000000, -0.0003237700000000, -0.0001215800000000 ] - [ -0.0055073000000000, -0.0016915600000000, -0.0077147500000000 ] - [ -0.0006706100000000, -0.0006920700000000, -0.0007854700000000 ] - [ -0.0005891300000000, 0.0000951400000000, 0.0005085400000000 ] - [ -0.0000187600000000, -0.0017357200000000, -0.0073074100000000 ] - [ -0.0023298700000000, -0.0006669500000000, 0.0101407300000000 ] - [ 0.0003014700000000, -0.0005857000000000, 0.0006036800000000 ] - [ -0.0010052800000000, -0.0000122000000000, 0.0009904200000000 ] - [ 0.0001293400000000, -0.0003917900000000, -0.0004511500000000 ] - [ 0.0006890200000000, -0.0000457200000000, -0.0003766000000000 ] - [ 0.0000212200000000, -0.0004461700000000, -0.0000717900000000 ] - [ 0.0008768500000000, 0.0005597500000000, -0.0004686100000000 ] - [ 0.0001249800000000, 0.0004022000000000, -0.0001846700000000 ] - [ -0.0008679100000000, 0.0005631400000000, 0.0002465700000000 ] - [ -0.0002014600000000, 0.0003815600000000, 0.0001104600000000 ] - [ -0.0009666800000000, -0.0014687300000000, 0.0005309400000000 ] - [ -0.0004734100000000, 0.0000457800000000, 0.0001123300000000 ] - [ -0.0001615600000000, -0.0001022600000000, -0.0007153400000000 ] - [ 0.0005325000000000, -0.0005216900000000, -0.0012123200000000 ] - [ -0.0012115600000000, 0.0001822200000000, -0.0001442900000000 ] - [ 0.0001984900000000, 0.0003092800000000, -0.0000730300000000 ] - [ 0.0001223000000000, -0.0001426900000000, -0.0001227400000000 ] - [ -0.0008988500000000, -0.0002248100000000, -0.0002280500000000 ] - [ -0.0004577100000000, 0.0012027300000000, -0.0002606500000000 ] - [ 0.0005159700000000, 0.0000505900000000, -0.0002604500000000 ] - [ -0.0005295200000000, 0.0005775000000000, 0.0002364700000000 ] - [ -0.0003381100000000, 0.0001600200000000, 0.0001326600000000 ] - [ 0.0004047300000000, -0.0008477300000000, 0.0002444500000000 ] - [ -0.0008256400000000, 0.0002835100000000, 0.0000789200000000 ] - [ -0.0000862100000000, -0.0007621800000000, -0.0003262200000000 ] - [ -0.0000867700000000, -0.0002318400000000, -0.0005383300000000 ] - [ -0.0014594400000000, -0.0002563400000000, -0.0002724200000000 ] - [ 0.0005162600000000, 0.0003406500000000, -0.0006654200000000 ] - [ -0.0053110000000000, 0.0019639800000000, 0.0008584200000000 ] - [ -0.0003071400000000, 0.0002487200000000, 0.0004301200000000 ] - [ 0.0014387400000000, -0.0002056500000000, -0.0000048800000000 ] - [ -0.0017876300000000, -0.0007642500000000, 0.0006612400000000 ] - [ -0.0011606900000000, -0.0000879100000000, -0.0005669400000000 ] - [ -0.0000610800000000, -0.0003091000000000, -0.0007842600000000 ] - [ -0.0001923200000000, -0.0012881600000000, 0.0000351800000000 ] - [ 0.0000627300000000, 0.0000650600000000, 0.0003717700000000 ] - [ 0.0012936600000000, 0.0065523700000000, -0.0042977700000000 ] - [ -0.0001148600000000, 0.0000410600000000, 0.0000602100000000 ] - [ -0.0025246300000000, 0.0061628200000000, -0.0061925000000000 ] - [ -0.0004687800000000, 0.0004152800000000, -0.0005681700000000 ] - [ 0.0036803600000000, 0.0054509800000000, 0.0055933300000000 ] - [ 0.0002497600000000, 0.0003493000000000, 0.0005566700000000 ] - [ 0.0003489700000000, -0.0003453100000000, 0.0006484900000000 ] - [ 0.0004856900000000, 0.0000327200000000, 0.0005682100000000 ] - [ -0.0004914200000000, 0.0002098500000000, -0.0000705100000000 ] - [ -0.0000463300000000, 0.0000608200000000, -0.0002714400000000 ] - [ -0.0002620300000000, 0.0001601400000000, 0.0000490700000000 ] - [ -0.0006646700000000, 0.0004042000000000, 0.0007719200000000 ] - [ 0.0001172100000000, 0.0004216600000000, -0.0007033200000000 ] - [ 0.0004807000000000, 0.0004307200000000, -0.0009607300000000 ] - [ 0.0001765900000000, 0.0002811100000000, -0.0008981600000000 ] - [ -0.0014433800000000, -0.0013012000000000, -0.0024287600000000 ] - [ -0.0243543000000000, 0.0201645700000000, -0.0023811800000000 ] - [ 0.0005196100000000, -0.0005071700000000, -0.0005722500000000 ] - [ -0.0033863900000000, 0.0051468200000000, -0.0030420300000000 ] - [ 0.0033305700000000, 0.0028207100000000, -0.0066184800000000 ] - [ 0.0036540100000000, 0.0016425100000000, -0.0004005700000000 ] - [ -0.0023051800000000, 0.0038224700000000, 0.0037752800000000 ] - [ 0.0030589100000000, 0.0051982500000000, 0.0008632700000000 ] - [ 0.0008301500000000, -0.0011764900000000, 0.0009783900000000 ] - [ -0.0130172400000000, 0.0041504300000000, -0.0006664800000000 ] - [ 0.0003737700000000, -0.0010061900000000, -0.0011001200000000 ] - [ 0.0010175700000000, 0.0051584600000000, 0.0049301100000000 ] - [ 0.0023557100000000, 0.0011264100000000, 0.0011355700000000 ] - [ 0.0045761200000000, -0.0028022300000000, -0.0004915200000000 ] - [ -0.0004772000000000, -0.0009147600000000, 0.0009314600000000 ] - [ 0.0003542200000000, 0.0008243700000000, -0.0002397600000000 ] - [ 0.0003221600000000, -0.0014084300000000, 0.0022044400000000 ] - [ -0.0026923500000000, -0.0031632600000000, 0.0002414900000000 ] - [ 0.0019820000000000, 0.0005879100000000, 0.0001089300000000 ] - [ -0.0002944000000000, 0.0003764900000000, -0.0002382200000000 ] - [ 0.0007312600000000, -0.0014066300000000, 0.0001782200000000 ] - [ 0.0043818000000000, -0.0027934100000000, -0.0010892100000000 ] - [ -0.0016154600000000, -0.0011660400000000, 0.0007224400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0065422800000000, -0.0021955800000000, -0.0120547000000000 ] - [ -0.0009653100000000, -0.0000277700000000, 0.0010739500000000 ] - [ 0.0000698000000000, -0.0004485100000000, -0.0002690200000000 ] - [ 0.0004468300000000, -0.0014033100000000, 0.0006069100000000 ] - [ 0.0000481400000000, -0.0003642600000000, -0.0003676100000000 ] - [ 0.0008462600000000, -0.0000243400000000, -0.0008848700000000 ] - [ -0.0108626600000000, -0.0032721500000000, 0.0105762300000000 ] - [ -0.0003209100000000, 0.0002154300000000, 0.0003179400000000 ] - [ 0.0002633500000000, 0.0003942200000000, -0.0000431800000000 ] - [ -0.0003706700000000, -0.0001740200000000, 0.0007651900000000 ] - [ 0.0001083400000000, 0.0060849300000000, 0.0094055200000000 ] - [ 0.0004013700000000, 0.0000588900000000, -0.0003006600000000 ] - [ 0.0137934800000000, 0.0059573000000000, 0.0025156500000000 ] - [ -0.0001732500000000, 0.0002940700000000, 0.0000314700000000 ] - [ -0.0002454900000000, -0.0008461600000000, 0.0003758200000000 ] - [ 0.0016745400000000, -0.0011154600000000, 0.0006257700000000 ] - [ 0.0443824700000000, -0.0935912500000000, 0.0147480000000000 ] - [ 0.0003781900000000, -0.0001030400000000, -0.0001044500000000 ] - [ -0.0056398600000000, -0.0105383800000000, -0.0007824300000000 ] - [ -0.0005276600000000, -0.0002119400000000, 0.0001236100000000 ] - [ -0.0004678200000000, -0.0000927200000000, 0.0001091300000000 ] - [ 0.0003717200000000, -0.0009619700000000, 0.0009795800000000 ] - [ 0.0011255500000000, 0.0001818200000000, -0.0006092300000000 ] - [ 0.0003085000000000, 0.0001841000000000, 0.0007709800000000 ] - [ 0.0121661600000000, 0.0118233000000000, -0.0051706500000000 ] - [ -0.0000774300000000, 0.0001444600000000, -0.0003862400000000 ] - [ -0.0123818400000000, 0.0034760300000000, 0.0036823400000000 ] - [ 0.0000291500000000, 0.0001572300000000, 0.0003865700000000 ] - [ -0.0003803800000000, -0.0001154700000000, 0.0005219700000000 ] - [ 0.0015906600000000, 0.0011511700000000, 0.0002650300000000 ] - [ 0.0005137800000000, 0.0006943800000000, -0.0004531500000000 ] - [ -0.0004785100000000, 0.0002395500000000, -0.0003619400000000 ] - [ 0.0001893200000000, 0.0013517300000000, 0.0008113000000000 ] - [ -0.0000816800000000, 0.0001767600000000, -0.0000259000000000 ] - [ -0.0006745100000000, -0.0011407600000000, 0.0007530600000000 ] - [ 0.0001473200000000, 0.0001401900000000, -0.0005757200000000 ] - [ -0.0012704100000000, 0.0004125300000000, -0.0000450700000000 ] - [ -0.0001577200000000, 0.0003629400000000, -0.0009853400000000 ] - [ -0.0005524200000000, -0.0002893900000000, -0.0001036600000000 ] - [ 0.0001971000000000, -0.0000367400000000, 0.0001482000000000 ] - [ 0.0001218500000000, -0.0004516800000000, 0.0000595600000000 ] - [ 0.0003230800000000, -0.0012279600000000, 0.0008032200000000 ] - [ -0.0054513700000000, -0.0076900900000000, -0.0078002200000000 ] - [ -0.0006553700000000, -0.0008084900000000, -0.0008354700000000 ] - [ -0.0005235400000000, -0.0000621500000000, 0.0003712100000000 ] - [ -0.0009891800000000, -0.0050664800000000, -0.0100622400000000 ] - [ -0.0035190000000000, -0.0052161600000000, 0.0119390900000000 ] - [ 0.0003750600000000, -0.0006308000000000, 0.0003975900000000 ] - [ -0.0010965600000000, 0.0001980200000000, 0.0012882700000000 ] - [ 0.0001113500000000, -0.0002858300000000, -0.0006359600000000 ] - [ 0.0006235400000000, 0.0001213200000000, -0.0002184400000000 ] - [ 0.0007603800000000, 0.0000821300000000, -0.0010396500000000 ] - [ 0.0004810700000000, 0.0020322400000000, 0.0007917500000000 ] - [ 0.0001827900000000, 0.0004054900000000, -0.0002753600000000 ] - [ -0.0009857400000000, 0.0009303800000000, 0.0000466000000000 ] - [ -0.0001584700000000, 0.0004777000000000, 0.0000767000000000 ] - [ 0.0005541100000000, -0.0009425900000000, 0.0018440800000000 ] - [ -0.0004825400000000, 0.0000089300000000, 0.0000813800000000 ] - [ -0.0001501800000000, -0.0004309100000000, -0.0010596600000000 ] - [ 0.0005161000000000, -0.0004107500000000, -0.0008905400000000 ] - [ -0.0001447400000000, 0.0002675100000000, -0.0000027500000000 ] - [ 0.0000716800000000, 0.0003287100000000, -0.0000897600000000 ] - [ 0.0001132500000000, 0.0001926900000000, -0.0001076800000000 ] - [ -0.0009937400000000, -0.0001079100000000, -0.0002507300000000 ] - [ -0.0007633600000000, 0.0021030800000000, -0.0003174100000000 ] - [ 0.0003865700000000, 0.0003151300000000, -0.0003140600000000 ] - [ 0.0001405400000000, 0.0024789000000000, 0.0004771700000000 ] - [ -0.0002778500000000, 0.0003375100000000, 0.0001164800000000 ] - [ 0.0004141900000000, -0.0000352000000000, 0.0008902100000000 ] - [ -0.0007196700000000, 0.0002064300000000, 0.0000048400000000 ] - [ 0.0002031300000000, -0.0003632100000000, -0.0000610300000000 ] - [ -0.0003276000000000, -0.0003623900000000, -0.0007149400000000 ] - [ -0.0006184500000000, 0.0000829000000000, -0.0002608000000000 ] - [ 0.0003849100000000, 0.0003061500000000, -0.0006940400000000 ] - [ -0.0126551300000000, 0.0040662300000000, 0.0013464200000000 ] - [ -0.0002520900000000, 0.0002668400000000, 0.0003857400000000 ] - [ 0.0005050300000000, -0.0010050300000000, 0.0003176900000000 ] - [ -0.0015028700000000, -0.0008723900000000, 0.0005805300000000 ] - [ -0.0005167500000000, -0.0004539100000000, -0.0005218400000000 ] - [ -0.0001375000000000, -0.0005302600000000, -0.0007776300000000 ] - [ 0.0006987500000000, -0.0023954800000000, -0.0010181800000000 ] - [ 0.0000665700000000, -0.0004613300000000, 0.0001668000000000 ] - [ 0.0025670200000000, 0.0128359000000000, -0.0080888000000000 ] - [ -0.0000810000000000, 0.0002228400000000, -0.0000416800000000 ] - [ -0.0037186100000000, 0.0095262100000000, -0.0090534900000000 ] - [ -0.0004406100000000, 0.0004613200000000, -0.0005701100000000 ] - [ 0.0043453900000000, 0.0083538300000000, 0.0078417900000000 ] - [ 0.0002760400000000, 0.0003616000000000, 0.0004805300000000 ] - [ 0.0002656600000000, -0.0000710500000000, 0.0004915600000000 ] - [ 0.0002253100000000, 0.0019608500000000, -0.0005560500000000 ] - [ -0.0003373600000000, 0.0009212200000000, 0.0003571900000000 ] - [ 0.0000469700000000, 0.0004496000000000, -0.0001466600000000 ] - [ -0.0002995000000000, 0.0005121200000000, -0.0000122500000000 ] - [ -0.0006365900000000, 0.0007620100000000, 0.0011639600000000 ] - [ 0.0000315400000000, 0.0008380700000000, -0.0010781200000000 ] - [ 0.0005119200000000, 0.0007108900000000, -0.0011647500000000 ] - [ -0.0006291900000000, -0.0013124200000000, -0.0000634900000000 ] - [ -0.0006876000000000, -0.0038665500000000, -0.0043339500000000 ] - [ -0.0139399000000000, 0.0280635200000000, -0.0030868200000000 ] - [ 0.0002773700000000, -0.0003376400000000, -0.0002706400000000 ] - [ -0.0049248500000000, 0.0094978900000000, -0.0003013100000000 ] - [ 0.0025453600000000, 0.0053429800000000, -0.0057670800000000 ] - [ 0.0026635900000000, 0.0028473300000000, 0.0001815900000000 ] - [ -0.0013231900000000, 0.0068098200000000, 0.0031848800000000 ] - [ -0.0050099700000000, 0.0045927600000000, -0.0012227300000000 ] - [ 0.0008256400000000, -0.0008234100000000, 0.0009432100000000 ] - [ -0.0116036300000000, 0.0333723000000000, -0.0039811000000000 ] - [ 0.0000383900000000, -0.0009284900000000, -0.0007073400000000 ] - [ -0.0004108000000000, 0.0069020400000000, 0.0011076400000000 ] - [ 0.0021027500000000, 0.0023040100000000, 0.0010785000000000 ] - [ 0.0061766000000000, -0.0044983400000000, -0.0013076500000000 ] - [ -0.0003290500000000, -0.0014186000000000, 0.0014108900000000 ] - [ 0.0001535200000000, -0.0002137200000000, -0.0002691700000000 ] - [ 0.0011816200000000, -0.0042051200000000, 0.0031156600000000 ] - [ -0.0028382900000000, -0.0092277100000000, -0.0006032000000000 ] - [ 0.0016333600000000, -0.0001743500000000, 0.0005268200000000 ] - [ -0.0075237400000000, -0.0056529100000000, 0.0009406800000000 ] - [ 0.0008918900000000, -0.0014794400000000, 0.0001838400000000 ] - [ 0.0054695300000000, -0.0038202700000000, -0.0013734100000000 ] - [ -0.0015736000000000, -0.0015642000000000, 0.0008837200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0072711100000000, 0.0016425500000000, 0.0128218000000000 ] - [ 0.0002991800000000, -0.0005781100000000, -0.0004038600000000 ] - [ 0.0005937500000000, -0.0001583100000000, -0.0003980300000000 ] - [ 0.0002272500000000, 0.0008063400000000, -0.0012738500000000 ] - [ 0.0006221300000000, 0.0009766300000000, -0.0003024200000000 ] - [ -0.0001869000000000, 0.0006378400000000, 0.0002252000000000 ] - [ 0.0102195500000000, 0.0039999000000000, -0.0099630900000000 ] - [ -0.0003399500000000, 0.0003955900000000, 0.0003450100000000 ] - [ -0.0010485300000000, -0.0004548900000000, 0.0006638000000000 ] - [ -0.0004122400000000, 0.0001132900000000, -0.0001484200000000 ] - [ 0.0006733800000000, -0.0061944900000000, -0.0101183500000000 ] - [ 0.0003814700000000, -0.0001218400000000, -0.0003191000000000 ] - [ -0.0139714600000000, -0.0054278000000000, -0.0025478000000000 ] - [ 0.0001732000000000, 0.0003167000000000, -0.0000313400000000 ] - [ 0.0002542400000000, 0.0002384200000000, -0.0003770600000000 ] - [ -0.0016854900000000, 0.0005114700000000, -0.0006114400000000 ] - [ -0.0432945400000000, 0.0944524900000000, -0.0152888100000000 ] - [ 0.0004466100000000, 0.0001513400000000, -0.0002209700000000 ] - [ 0.0048910100000000, 0.0105345000000000, 0.0011239800000000 ] - [ -0.0002981400000000, 0.0002604700000000, 0.0002029300000000 ] - [ -0.0003579800000000, 0.0000494000000000, 0.0002168600000000 ] - [ -0.0012054300000000, 0.0009335900000000, -0.0006555400000000 ] - [ -0.0002969700000000, -0.0002189100000000, 0.0002843500000000 ] - [ 0.0005215800000000, -0.0002165200000000, -0.0010976300000000 ] - [ -0.0116352300000000, -0.0112145800000000, 0.0041335800000000 ] - [ 0.0004701900000000, 0.0002979400000000, -0.0005601100000000 ] - [ 0.0119058700000000, -0.0030127000000000, -0.0027056200000000 ] - [ -0.0004226800000000, 0.0002854800000000, 0.0005606400000000 ] - [ -0.0000129900000000, -0.0003270600000000, 0.0004254400000000 ] - [ -0.0019865300000000, -0.0015937500000000, 0.0006768300000000 ] - [ -0.0001319300000000, -0.0011353100000000, -0.0004877200000000 ] - [ 0.0008765700000000, -0.0006848500000000, -0.0005861600000000 ] - [ -0.0001919600000000, -0.0013424600000000, -0.0008092800000000 ] - [ 0.0000813800000000, -0.0001730400000000, 0.0000287400000000 ] - [ 0.0006723400000000, 0.0011332300000000, -0.0007489200000000 ] - [ -0.0001482700000000, -0.0001490700000000, 0.0005830500000000 ] - [ 0.0005595200000000, 0.0003839600000000, -0.0010405400000000 ] - [ -0.0005505800000000, 0.0004277200000000, -0.0000943200000000 ] - [ 0.0012635700000000, 0.0010821800000000, 0.0011856200000000 ] - [ 0.0005117400000000, 0.0008282500000000, 0.0009338500000000 ] - [ 0.0005801600000000, -0.0003263500000000, 0.0010121200000000 ] - [ 0.0003866800000000, 0.0004458900000000, 0.0002746500000000 ] - [ 0.0047330800000000, 0.0070124900000000, 0.0067362900000000 ] - [ -0.0000499300000000, 0.0000255000000000, -0.0002398200000000 ] - [ -0.0002594100000000, 0.0001275200000000, 0.0002515000000000 ] - [ 0.0002459900000000, 0.0050598900000000, 0.0106870100000000 ] - [ 0.0043372100000000, 0.0052035000000000, -0.0125640300000000 ] - [ 0.0004053800000000, 0.0006943700000000, -0.0010152800000000 ] - [ 0.0004301400000000, -0.0008075700000000, -0.0006178800000000 ] - [ -0.0007725300000000, -0.0003270900000000, 0.0012976600000000 ] - [ 0.0000342800000000, -0.0007364500000000, -0.0004397200000000 ] - [ -0.0000959900000000, -0.0006929100000000, 0.0003710300000000 ] - [ 0.0001922800000000, -0.0014332100000000, -0.0014632400000000 ] - [ 0.0004817700000000, 0.0002026900000000, -0.0003933000000000 ] - [ 0.0003184300000000, -0.0003208200000000, 0.0006193200000000 ] - [ -0.0005072900000000, 0.0001287900000000, 0.0005933600000000 ] - [ -0.0013499800000000, 0.0008543900000000, -0.0012194200000000 ] - [ -0.0003000700000000, -0.0000765200000000, 0.0005420400000000 ] - [ 0.0009319700000000, 0.0003593500000000, 0.0004305600000000 ] - [ 0.0002660800000000, 0.0003406900000000, 0.0002629900000000 ] - [ 0.0001403700000000, 0.0003385100000000, 0.0000025400000000 ] - [ -0.0000717500000000, 0.0002793900000000, 0.0000896500000000 ] - [ -0.0001050400000000, -0.0008056500000000, 0.0001125100000000 ] - [ 0.0009896100000000, -0.0005014400000000, 0.0002493100000000 ] - [ 0.0015894600000000, -0.0020569600000000, -0.0000079100000000 ] - [ 0.0004377700000000, -0.0002672700000000, -0.0000113700000000 ] - [ -0.0009647300000000, -0.0024394700000000, -0.0001532200000000 ] - [ -0.0005474400000000, -0.0002893800000000, 0.0002101800000000 ] - [ -0.0012316700000000, -0.0000367000000000, -0.0005647300000000 ] - [ -0.0001040500000000, -0.0002582300000000, 0.0003209800000000 ] - [ 0.0006163000000000, 0.0003052800000000, -0.0002665200000000 ] - [ 0.0011482800000000, 0.0003060500000000, 0.0003863700000000 ] - [ 0.0010215800000000, 0.0003659000000000, -0.0006874100000000 ] - [ 0.0000087600000000, 0.0001394600000000, -0.0002513200000000 ] - [ 0.0123950700000000, -0.0036540900000000, -0.0004095500000000 ] - [ -0.0001421800000000, 0.0001789500000000, 0.0005608500000000 ] - [ -0.0009004800000000, 0.0005633600000000, 0.0006179700000000 ] - [ 0.0011054600000000, 0.0004284000000000, 0.0003663100000000 ] - [ 0.0009022400000000, 0.0000122200000000, -0.0004244000000000 ] - [ 0.0005395700000000, 0.0000836900000000, -0.0001672100000000 ] - [ -0.0007054100000000, 0.0023836400000000, 0.0010191400000000 ] - [ -0.0000649600000000, 0.0004545800000000, -0.0001729200000000 ] - [ -0.0025967600000000, -0.0129372600000000, 0.0081577600000000 ] - [ 0.0000813200000000, -0.0002196600000000, 0.0000400400000000 ] - [ 0.0030047500000000, -0.0086960400000000, 0.0079308400000000 ] - [ -0.0002642100000000, 0.0003192000000000, -0.0005034200000000 ] - [ -0.0036235600000000, -0.0075461400000000, -0.0067373700000000 ] - [ 0.0004286600000000, 0.0004196700000000, 0.0005940400000000 ] - [ 0.0004401300000000, -0.0007142400000000, 0.0005871800000000 ] - [ 0.0004844800000000, -0.0027482100000000, 0.0016299300000000 ] - [ -0.0003692400000000, -0.0017015500000000, -0.0014295200000000 ] - [ -0.0007553900000000, -0.0012392200000000, -0.0009344600000000 ] - [ -0.0004851700000000, -0.0004408600000000, 0.0006472100000000 ] - [ -0.0001456100000000, -0.0006985300000000, -0.0005472200000000 ] - [ 0.0007535800000000, -0.0007758400000000, 0.0004615900000000 ] - [ 0.0002706200000000, -0.0006407000000000, 0.0005373800000000 ] - [ 0.0006350900000000, 0.0029137100000000, 0.0000539500000000 ] - [ 0.0006833800000000, 0.0054766000000000, 0.0043815200000000 ] - [ 0.0124119300000000, -0.0278162700000000, 0.0028529900000000 ] - [ -0.0002746700000000, -0.0012698400000000, 0.0002677100000000 ] - [ 0.0036550700000000, -0.0074641100000000, -0.0005908700000000 ] - [ -0.0037515500000000, -0.0032890600000000, 0.0047954700000000 ] - [ -0.0014238000000000, -0.0007765500000000, 0.0007691000000000 ] - [ 0.0025528500000000, -0.0047600300000000, -0.0022982800000000 ] - [ 0.0062379200000000, -0.0067477000000000, 0.0021837600000000 ] - [ 0.0004250800000000, -0.0012641100000000, 0.0000076000000000 ] - [ 0.0115906900000000, -0.0381653500000000, 0.0034937300000000 ] - [ -0.0012861700000000, -0.0011532900000000, -0.0002451000000000 ] - [ 0.0004508500000000, -0.0052661800000000, -0.0010618700000000 ] - [ -0.0021090000000000, -0.0006757200000000, -0.0010763500000000 ] - [ -0.0062214300000000, 0.0028841900000000, 0.0013235800000000 ] - [ 0.0003282900000000, -0.0002082300000000, -0.0014167400000000 ] - [ -0.0014034200000000, 0.0023002400000000, -0.0006951400000000 ] - [ -0.0024145600000000, 0.0062708500000000, -0.0040450200000000 ] - [ 0.0040778800000000, 0.0113479300000000, 0.0015099900000000 ] - [ -0.0003880100000000, 0.0022564100000000, 0.0004339000000000 ] - [ 0.0087492200000000, 0.0036368500000000, 0.0000044700000000 ] - [ 0.0003548200000000, -0.0005842400000000, 0.0007682400000000 ] - [ -0.0066915700000000, 0.0017488400000000, 0.0004177200000000 ] - [ 0.0003269100000000, -0.0004955500000000, -0.0018347600000000 ]- atom: 17 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ 0.0009763000000000, -0.0047801400000000, 0.0027775600000000 ] - [ -0.0010558600000000, 0.0001304300000000, 0.0012465800000000 ] - [ 0.0000993500000000, -0.0004286200000000, -0.0000868400000000 ] - [ 0.0011161700000000, -0.0000796600000000, -0.0009281300000000 ] - [ -0.0000756200000000, 0.0001105400000000, -0.0002664100000000 ] - [ 0.0002533400000000, 0.0004389000000000, 0.0000930600000000 ] - [ -0.0109684900000000, 0.0051980900000000, 0.0065066700000000 ] - [ -0.0009756700000000, -0.0000665600000000, 0.0012601800000000 ] - [ -0.0004222800000000, -0.0000720700000000, 0.0002431700000000 ] - [ -0.0003902200000000, -0.0001331300000000, 0.0007191100000000 ] - [ 0.0003933100000000, 0.0010233700000000, 0.0005941900000000 ] - [ 0.0002893000000000, 0.0000659500000000, 0.0000018000000000 ] - [ 0.0021159700000000, -0.0008484300000000, -0.0008840700000000 ] - [ -0.0001501900000000, 0.0003109500000000, 0.0001035100000000 ] - [ -0.0011827500000000, -0.0005569000000000, 0.0001206900000000 ] - [ 0.0004864100000000, -0.0003018600000000, 0.0010521300000000 ] - [ 0.0321690600000000, -0.0137895600000000, -0.0198306100000000 ] - [ 0.0002555400000000, 0.0000921500000000, -0.0000044000000000 ] - [ -0.0048422300000000, -0.0023056600000000, -0.0020391600000000 ] - [ -0.0004608700000000, -0.0000110100000000, 0.0002907000000000 ] - [ -0.0006023100000000, -0.0000363100000000, 0.0001580300000000 ] - [ -0.0002047500000000, 0.0001689200000000, 0.0004504600000000 ] - [ -0.0001003500000000, -0.0008455800000000, -0.0001336600000000 ] - [ 0.0005672600000000, 0.0007508900000000, 0.0003527700000000 ] - [ 0.0023843100000000, -0.0033635000000000, -0.0010908800000000 ] - [ -0.0001565200000000, 0.0001607200000000, -0.0003046500000000 ] - [ -0.0028258200000000, 0.0009787000000000, 0.0010436400000000 ] - [ -0.0001638100000000, 0.0001744800000000, 0.0005969100000000 ] - [ -0.0005266100000000, -0.0002952300000000, 0.0005455500000000 ] - [ 0.0005536300000000, 0.0001655900000000, 0.0003404900000000 ] - [ 0.0003612200000000, -0.0001587800000000, -0.0004497300000000 ] - [ -0.0001291900000000, -0.0000487700000000, -0.0003536500000000 ] - [ 0.0000617700000000, -0.0000362100000000, -0.0001348800000000 ] - [ -0.0000315700000000, 0.0000999900000000, 0.0000756600000000 ] - [ -0.0002885200000000, -0.0000826400000000, 0.0000463700000000 ] - [ 0.0000549000000000, -0.0003913100000000, 0.0003254300000000 ] - [ -0.0013125500000000, 0.0010976500000000, -0.0008456000000000 ] - [ 0.0000720800000000, -0.0002814100000000, 0.0002379900000000 ] - [ -0.0000717600000000, 0.0000425800000000, 0.0001258000000000 ] - [ 0.0006420000000000, 0.0007300600000000, 0.0009331100000000 ] - [ 0.0004597600000000, -0.0004957000000000, 0.0006066100000000 ] - [ 0.0000756000000000, -0.0003267500000000, 0.0001423000000000 ] - [ -0.0000634300000000, -0.0018090400000000, -0.0025626800000000 ] - [ -0.0004380800000000, -0.0003966600000000, -0.0004385000000000 ] - [ -0.0005418600000000, 0.0001576000000000, 0.0006101700000000 ] - [ 0.0026659400000000, -0.0026295600000000, 0.0006910400000000 ] - [ -0.0061364000000000, 0.0024996900000000, 0.0094762000000000 ] - [ 0.0002183800000000, -0.0005429800000000, 0.0006476100000000 ] - [ -0.0005934500000000, -0.0001826200000000, 0.0005197200000000 ] - [ -0.0001109100000000, -0.0004122900000000, 0.0001226400000000 ] - [ 0.0004723700000000, -0.0000864100000000, -0.0002320900000000 ] - [ 0.0000702700000000, -0.0004768000000000, -0.0001250400000000 ] - [ 0.0007997900000000, 0.0002085800000000, -0.0009028100000000 ] - [ 0.0000864200000000, 0.0004337500000000, -0.0000264000000000 ] - [ -0.0004908900000000, 0.0004620400000000, 0.0001518000000000 ] - [ -0.0003327700000000, 0.0002968900000000, 0.0004044600000000 ] - [ -0.0004166300000000, -0.0001685500000000, -0.0004185300000000 ] - [ -0.0004299000000000, -0.0001482200000000, 0.0005722100000000 ] - [ 0.0001462500000000, -0.0001668600000000, -0.0006789200000000 ] - [ 0.0004974800000000, 0.0000194500000000, -0.0001858000000000 ] - [ -0.0007688900000000, 0.0002535400000000, -0.0002013600000000 ] - [ 0.0002947800000000, 0.0003249800000000, 0.0001330000000000 ] - [ 0.0001958300000000, -0.0002159600000000, -0.0000456300000000 ] - [ -0.0003805700000000, -0.0002822700000000, -0.0000765200000000 ] - [ -0.0000208900000000, 0.0005929200000000, -0.0002636300000000 ] - [ 0.0005523800000000, -0.0000826100000000, -0.0001127800000000 ] - [ -0.0005408100000000, 0.0000967700000000, 0.0001092600000000 ] - [ -0.0003441800000000, 0.0001421900000000, 0.0002333100000000 ] - [ 0.0000032400000000, 0.0000792800000000, 0.0002397300000000 ] - [ -0.0005878100000000, 0.0000293000000000, 0.0001720900000000 ] - [ 0.0004208400000000, -0.0000152000000000, -0.0001927900000000 ] - [ 0.0002512600000000, -0.0002285100000000, -0.0003165300000000 ] - [ -0.0005181500000000, 0.0000372700000000, -0.0004581400000000 ] - [ 0.0004523600000000, 0.0002864100000000, -0.0004251800000000 ] - [ -0.0018016100000000, 0.0008660500000000, 0.0005431300000000 ] - [ -0.0002914300000000, 0.0002297700000000, 0.0005785600000000 ] - [ 0.0011137600000000, -0.0000052800000000, 0.0007273900000000 ] - [ -0.0013177700000000, -0.0005928900000000, 0.0006037900000000 ] - [ -0.0000601300000000, -0.0002053800000000, -0.0005778900000000 ] - [ 0.0006840100000000, -0.0003639300000000, -0.0004696300000000 ] - [ -0.0003728800000000, -0.0010469700000000, -0.0001298400000000 ] - [ -0.0001164700000000, 0.0007540500000000, 0.0008482700000000 ] - [ 0.0006527700000000, 0.0030147400000000, -0.0019288800000000 ] - [ -0.0000997600000000, -0.0000784200000000, 0.0001521400000000 ] - [ -0.0013899100000000, 0.0034342200000000, -0.0034819600000000 ] - [ -0.0003783300000000, 0.0003341600000000, -0.0004359600000000 ] - [ 0.0015120800000000, 0.0024449000000000, 0.0020630900000000 ] - [ 0.0002945500000000, 0.0004057400000000, 0.0006622100000000 ] - [ 0.0003342600000000, -0.0003840500000000, 0.0006574500000000 ] - [ 0.0003481700000000, -0.0003233100000000, 0.0005619100000000 ] - [ -0.0005151300000000, -0.0002334000000000, -0.0004945500000000 ] - [ -0.0001508800000000, -0.0001109000000000, -0.0002509900000000 ] - [ -0.0003011200000000, 0.0000461900000000, 0.0003688600000000 ] - [ -0.0005470100000000, 0.0002175500000000, 0.0004708800000000 ] - [ 0.0002888600000000, 0.0002455900000000, -0.0006405400000000 ] - [ 0.0004560500000000, 0.0001517900000000, -0.0003853900000000 ] - [ 0.0006322300000000, 0.0010441600000000, -0.0002842900000000 ] - [ -0.0006072900000000, -0.0007165300000000, -0.0012438000000000 ] - [ -0.0133236700000000, 0.0095859300000000, 0.0064719500000000 ] - [ 0.0005300700000000, -0.0006045400000000, -0.0010537400000000 ] - [ 0.0004535300000000, 0.0039436000000000, -0.0063703400000000 ] - [ 0.0036750000000000, 0.0018300000000000, -0.0051599800000000 ] - [ 0.0024299200000000, 0.0014465800000000, 0.0003548700000000 ] - [ -0.0017608900000000, 0.0007449000000000, -0.0017009900000000 ] - [ 0.0010949300000000, 0.0014313200000000, 0.0020609800000000 ] - [ 0.0006897000000000, -0.0010732700000000, -0.0002990200000000 ] - [ -0.0063676100000000, -0.0024464300000000, 0.0076291500000000 ] - [ 0.0003330200000000, -0.0009936100000000, -0.0017434200000000 ] - [ -0.0017040100000000, 0.0012898100000000, 0.0010652500000000 ] - [ 0.0007592900000000, 0.0011639700000000, 0.0002761500000000 ] - [ 0.0020985700000000, -0.0018762000000000, 0.0005495700000000 ] - [ -0.0005300200000000, -0.0006731700000000, -0.0006735200000000 ] - [ -0.0003073000000000, 0.0008241800000000, -0.0004663600000000 ] - [ -0.0004685700000000, 0.0001264300000000, 0.0007169200000000 ] - [ -0.0010972900000000, -0.0009930400000000, 0.0007182400000000 ] - [ 0.0014892700000000, 0.0009050900000000, -0.0000182500000000 ] - [ 0.0013369700000000, 0.0005138600000000, 0.0013901900000000 ] - [ 0.0008564100000000, -0.0016215000000000, -0.0005859300000000 ] - [ 0.0017975900000000, -0.0018747300000000, -0.0001727900000000 ] - [ -0.0012132800000000, -0.0008573100000000, -0.0009606400000000 ]- atom: 17 displacement: [ 0.0058932745627231, 0.0000000000000000, -0.0080789426862902 ] forces: - [ -0.0016221800000000, 0.0040820700000000, -0.0020399200000000 ] - [ 0.0004003200000000, -0.0007412800000000, -0.0005795200000000 ] - [ 0.0005574300000000, -0.0001794000000000, -0.0005845200000000 ] - [ -0.0004620100000000, -0.0005305100000000, 0.0002618000000000 ] - [ 0.0007339600000000, 0.0004966400000000, -0.0004066700000000 ] - [ 0.0004031100000000, 0.0001690100000000, -0.0007647900000000 ] - [ 0.0105552800000000, -0.0047379100000000, -0.0059367100000000 ] - [ 0.0003143100000000, 0.0006726000000000, -0.0005855100000000 ] - [ -0.0003566500000000, 0.0000048300000000, 0.0003716200000000 ] - [ -0.0003904400000000, 0.0000639600000000, -0.0001002300000000 ] - [ 0.0003850200000000, -0.0010808800000000, -0.0011788100000000 ] - [ 0.0004895900000000, -0.0001345400000000, -0.0006204900000000 ] - [ -0.0020876900000000, 0.0014615200000000, 0.0008831000000000 ] - [ 0.0001491400000000, 0.0002922900000000, -0.0001042000000000 ] - [ 0.0011740000000000, -0.0000491600000000, -0.0001201600000000 ] - [ -0.0004898600000000, -0.0003028100000000, -0.0010600700000000 ] - [ -0.0312391400000000, 0.0136003800000000, 0.0194785000000000 ] - [ 0.0005701900000000, -0.0000463800000000, -0.0003200900000000 ] - [ 0.0039887200000000, 0.0023556500000000, 0.0023397200000000 ] - [ -0.0003667500000000, 0.0000566300000000, 0.0000330000000000 ] - [ -0.0002256100000000, -0.0000098300000000, 0.0001660900000000 ] - [ -0.0006224200000000, -0.0002188000000000, -0.0001257800000000 ] - [ 0.0009228700000000, 0.0007939700000000, -0.0001914300000000 ] - [ 0.0002554300000000, -0.0008051300000000, -0.0006790100000000 ] - [ -0.0020016700000000, 0.0038472700000000, 0.0001531300000000 ] - [ 0.0005500500000000, 0.0002903400000000, -0.0006473100000000 ] - [ 0.0024649900000000, -0.0005339500000000, -0.0001007600000000 ] - [ -0.0002326300000000, 0.0002776500000000, 0.0003551600000000 ] - [ 0.0001308600000000, -0.0001555200000000, 0.0004065200000000 ] - [ -0.0009498200000000, -0.0006168800000000, 0.0006140400000000 ] - [ 0.0000365400000000, -0.0002936100000000, -0.0005044500000000 ] - [ 0.0005222700000000, -0.0004030500000000, -0.0005982400000000 ] - [ -0.0000622200000000, 0.0000364700000000, 0.0001363200000000 ] - [ 0.0000306300000000, -0.0001011900000000, -0.0000765600000000 ] - [ 0.0002881300000000, 0.0000854000000000, -0.0000478700000000 ] - [ -0.0000560600000000, 0.0003926400000000, -0.0003260200000000 ] - [ 0.0006184900000000, -0.0003143800000000, -0.0002225600000000 ] - [ -0.0007721600000000, 0.0010701900000000, -0.0013077900000000 ] - [ 0.0007711300000000, 0.0007474100000000, 0.0009467600000000 ] - [ 0.0000585900000000, 0.0000616200000000, 0.0001404900000000 ] - [ 0.0002399900000000, -0.0002949000000000, 0.0004646600000000 ] - [ 0.0006259300000000, -0.0004667300000000, 0.0009334600000000 ] - [ -0.0006608100000000, 0.0010078500000000, 0.0014617800000000 ] - [ -0.0002636800000000, -0.0003946400000000, -0.0006343000000000 ] - [ -0.0002392600000000, -0.0000898000000000, 0.0000072100000000 ] - [ -0.0034781600000000, 0.0027156500000000, -0.0000785700000000 ] - [ 0.0067387300000000, -0.0023158600000000, -0.0098703100000000 ] - [ 0.0005613500000000, 0.0006139300000000, -0.0012698700000000 ] - [ -0.0000643200000000, -0.0004261800000000, 0.0001496300000000 ] - [ -0.0005492100000000, -0.0001951800000000, 0.0005506800000000 ] - [ 0.0001879700000000, -0.0005183800000000, -0.0004423600000000 ] - [ 0.0005861400000000, -0.0001302600000000, -0.0005442900000000 ] - [ -0.0001446700000000, 0.0004021200000000, 0.0002341900000000 ] - [ 0.0005699600000000, 0.0001752500000000, -0.0006430100000000 ] - [ -0.0001668000000000, 0.0001452600000000, 0.0005198700000000 ] - [ -0.0003259400000000, 0.0003112900000000, 0.0002657200000000 ] - [ -0.0003653000000000, 0.0000998700000000, 0.0010384800000000 ] - [ -0.0003500600000000, 0.0000802100000000, 0.0000469500000000 ] - [ 0.0006336400000000, 0.0001006000000000, 0.0000632200000000 ] - [ 0.0002816100000000, -0.0000880000000000, -0.0004339200000000 ] - [ 0.0007690400000000, 0.0003512800000000, 0.0002024600000000 ] - [ -0.0002952800000000, 0.0002788000000000, -0.0001329800000000 ] - [ -0.0002004500000000, -0.0003871200000000, 0.0000447700000000 ] - [ 0.0003813100000000, -0.0003214200000000, 0.0000778000000000 ] - [ 0.0008465100000000, -0.0005469900000000, -0.0000602000000000 ] - [ 0.0002735300000000, 0.0001279500000000, -0.0002113500000000 ] - [ -0.0002870700000000, -0.0000493500000000, 0.0002162300000000 ] - [ -0.0004830900000000, -0.0000962300000000, 0.0000909600000000 ] - [ -0.0008310400000000, -0.0001225000000000, 0.0000839800000000 ] - [ -0.0002387900000000, -0.0000741800000000, 0.0001528500000000 ] - [ 0.0004041100000000, -0.0000318500000000, -0.0001318700000000 ] - [ 0.0005756700000000, 0.0001846400000000, -0.0000063400000000 ] - [ 0.0009121100000000, 0.0004126500000000, -0.0004934000000000 ] - [ -0.0000589700000000, 0.0001634800000000, -0.0005277200000000 ] - [ 0.0013640300000000, -0.0004061100000000, 0.0004127200000000 ] - [ -0.0001035300000000, 0.0002207000000000, 0.0003748000000000 ] - [ -0.0014997700000000, -0.0004437500000000, 0.0002246300000000 ] - [ 0.0009291600000000, 0.0001444600000000, 0.0003484700000000 ] - [ 0.0004507500000000, -0.0002453400000000, -0.0003745900000000 ] - [ -0.0002923300000000, -0.0000864700000000, -0.0004822700000000 ] - [ 0.0003742000000000, 0.0010569000000000, 0.0001332400000000 ] - [ 0.0001154400000000, -0.0007493500000000, -0.0008421300000000 ] - [ -0.0006438900000000, -0.0029814700000000, 0.0019021500000000 ] - [ 0.0000989600000000, 0.0000765700000000, -0.0001510800000000 ] - [ 0.0006873100000000, -0.0026505700000000, 0.0024231200000000 ] - [ -0.0003248800000000, 0.0004589300000000, -0.0006387800000000 ] - [ -0.0008186800000000, -0.0016589300000000, -0.0010002900000000 ] - [ 0.0004069700000000, 0.0003881700000000, 0.0004124300000000 ] - [ 0.0003667100000000, -0.0004075000000000, 0.0004158100000000 ] - [ 0.0003524400000000, -0.0004683400000000, 0.0005137700000000 ] - [ -0.0001878500000000, -0.0005610200000000, -0.0005812600000000 ] - [ -0.0005518400000000, -0.0006803100000000, -0.0008215800000000 ] - [ -0.0004790400000000, 0.0000192900000000, 0.0002449500000000 ] - [ -0.0002334900000000, -0.0001499200000000, 0.0001489800000000 ] - [ 0.0004891000000000, -0.0001761100000000, 0.0000207400000000 ] - [ 0.0003224200000000, -0.0000853100000000, -0.0002297100000000 ] - [ -0.0006342400000000, 0.0005536700000000, 0.0002911400000000 ] - [ 0.0006105900000000, 0.0023156100000000, 0.0012318300000000 ] - [ 0.0134303400000000, -0.0112349700000000, -0.0065700300000000 ] - [ -0.0005292200000000, -0.0009926000000000, 0.0010554200000000 ] - [ -0.0016897700000000, -0.0018352500000000, 0.0053928200000000 ] - [ -0.0049414800000000, 0.0002446400000000, 0.0042461900000000 ] - [ -0.0011877100000000, 0.0006328900000000, 0.0005951200000000 ] - [ 0.0030090000000000, 0.0013372200000000, 0.0026538700000000 ] - [ 0.0001242300000000, -0.0035028400000000, -0.0011175300000000 ] - [ 0.0005451200000000, -0.0010040100000000, 0.0012480500000000 ] - [ 0.0050187200000000, 0.0006744000000000, -0.0086248500000000 ] - [ -0.0015673200000000, -0.0010816100000000, 0.0007973900000000 ] - [ 0.0017025700000000, 0.0003151400000000, -0.0010505300000000 ] - [ -0.0007624600000000, 0.0004285900000000, -0.0002795900000000 ] - [ -0.0020882200000000, 0.0002849300000000, -0.0005575200000000 ] - [ 0.0005268600000000, -0.0009178300000000, 0.0006733700000000 ] - [ -0.0009225600000000, 0.0012526500000000, -0.0004727600000000 ] - [ -0.0007701400000000, 0.0019535400000000, -0.0016697400000000 ] - [ 0.0023254400000000, 0.0030587800000000, 0.0002421500000000 ] - [ -0.0002567700000000, 0.0011732300000000, 0.0009589100000000 ] - [ -0.0001003800000000, -0.0026042600000000, -0.0004537100000000 ] - [ 0.0003756400000000, -0.0004628900000000, 0.0015271300000000 ] - [ -0.0030389300000000, -0.0002044600000000, -0.0007688900000000 ] - [ -0.0000199400000000, -0.0012236800000000, 0.0000164000000000 ]- atom: 25 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ -0.0011307300000000, 0.0004781900000000, 0.0003153000000000 ] - [ 0.0005689400000000, -0.0007941400000000, -0.0008127500000000 ] - [ 0.0006152800000000, -0.0002174500000000, -0.0004918800000000 ] - [ 0.0003261900000000, 0.0002950700000000, 0.0003803500000000 ] - [ 0.0018907800000000, 0.0002540400000000, -0.0015062000000000 ] - [ -0.0006390700000000, 0.0007337700000000, 0.0006794600000000 ] - [ -0.0024868700000000, -0.0009096200000000, 0.0019562500000000 ] - [ 0.0005071500000000, 0.0007413700000000, -0.0007632400000000 ] - [ -0.0000603000000000, 0.0004496600000000, -0.0005235900000000 ] - [ -0.0005612100000000, 0.0003950700000000, -0.0003624500000000 ] - [ -0.0004536400000000, 0.0012096600000000, 0.0008451700000000 ] - [ 0.0005892400000000, -0.0002194000000000, -0.0008672400000000 ] - [ -0.0009697600000000, 0.0011204100000000, -0.0001418500000000 ] - [ 0.0001297600000000, 0.0003334300000000, -0.0001374100000000 ] - [ 0.0014207000000000, 0.0000002500000000, -0.0002754300000000 ] - [ -0.0031522200000000, -0.0003497200000000, -0.0003789300000000 ] - [ -0.0060733700000000, 0.0119363600000000, -0.0022295300000000 ] - [ 0.0007513600000000, -0.0002532100000000, -0.0003509200000000 ] - [ 0.0065788700000000, 0.0121155500000000, 0.0019945300000000 ] - [ -0.0005794300000000, -0.0002054800000000, 0.0000837600000000 ] - [ 0.0000576100000000, -0.0002043000000000, 0.0000987800000000 ] - [ -0.0018238200000000, 0.0017662700000000, 0.0000628300000000 ] - [ 0.0008271100000000, 0.0006567200000000, -0.0002632300000000 ] - [ -0.0000607000000000, -0.0003430600000000, -0.0003030500000000 ] - [ -0.1001273400000000, -0.0303039800000000, 0.0080860700000000 ] - [ 0.0009717100000000, 0.0003485400000000, -0.0007871100000000 ] - [ 0.0142667100000000, -0.0053861100000000, -0.0025350400000000 ] - [ -0.0008080100000000, 0.0002959600000000, 0.0003991300000000 ] - [ 0.0008938900000000, 0.0000977700000000, 0.0003385800000000 ] - [ -0.0028165300000000, -0.0012839600000000, 0.0012317300000000 ] - [ -0.0000368300000000, -0.0005725500000000, -0.0010429500000000 ] - [ -0.0000520500000000, 0.0003475400000000, -0.0011118900000000 ] - [ 0.0001616000000000, 0.0001335700000000, 0.0002077800000000 ] - [ -0.0000402600000000, 0.0003507700000000, 0.0002413200000000 ] - [ 0.0010755100000000, -0.0000338400000000, -0.0000400000000000 ] - [ -0.0003852100000000, -0.0008531200000000, 0.0010150000000000 ] - [ -0.0001497500000000, 0.0003124400000000, -0.0004346000000000 ] - [ -0.0007653700000000, 0.0009498900000000, -0.0010975400000000 ] - [ 0.0011522300000000, 0.0012924400000000, 0.0013983300000000 ] - [ 0.0005912900000000, 0.0009742300000000, 0.0011530500000000 ] - [ 0.0004344200000000, -0.0009970800000000, 0.0010626700000000 ] - [ 0.0014912700000000, -0.0008953500000000, 0.0014820900000000 ] - [ -0.0016688800000000, -0.0015924900000000, -0.0011436300000000 ] - [ 0.0001018200000000, -0.0001940800000000, -0.0004223400000000 ] - [ -0.0000989900000000, -0.0002359500000000, -0.0001154300000000 ] - [ 0.0007327200000000, 0.0073236700000000, 0.0110593600000000 ] - [ 0.0002606400000000, 0.0051615500000000, -0.0103556000000000 ] - [ 0.0004368900000000, 0.0001603700000000, -0.0016398500000000 ] - [ 0.0007034700000000, -0.0003327300000000, 0.0003276300000000 ] - [ -0.0010731700000000, -0.0001938000000000, 0.0017349500000000 ] - [ -0.0000503800000000, -0.0006352200000000, -0.0006348300000000 ] - [ 0.0066560800000000, 0.0030950000000000, -0.0102187400000000 ] - [ -0.0071365600000000, 0.0075331100000000, 0.0108046400000000 ] - [ 0.0013742000000000, -0.0001688900000000, -0.0015230200000000 ] - [ 0.0016275900000000, 0.0002456900000000, -0.0002933400000000 ] - [ -0.0007664100000000, 0.0001161900000000, 0.0008913400000000 ] - [ 0.0015685800000000, -0.0067094100000000, 0.0128918900000000 ] - [ -0.0000804100000000, -0.0000881700000000, 0.0002443500000000 ] - [ 0.0018922500000000, -0.0002854600000000, -0.0002397100000000 ] - [ 0.0001031200000000, 0.0003321100000000, 0.0005972500000000 ] - [ 0.0147730200000000, -0.0011627200000000, 0.0034583500000000 ] - [ -0.0002272600000000, 0.0002613600000000, 0.0000680000000000 ] - [ -0.0007825900000000, -0.0001224300000000, 0.0006092200000000 ] - [ 0.0027138300000000, -0.0003468400000000, 0.0005176700000000 ] - [ 0.0020675600000000, -0.0007939300000000, 0.0001615600000000 ] - [ 0.0000945900000000, 0.0002061500000000, -0.0000774400000000 ] - [ 0.0047004300000000, 0.0126074300000000, 0.0019276700000000 ] - [ -0.0003027700000000, 0.0000748900000000, 0.0001246400000000 ] - [ -0.0020548800000000, 0.0006828700000000, 0.0005769700000000 ] - [ 0.0011789200000000, -0.0013247700000000, -0.0000712600000000 ] - [ 0.0006700000000000, 0.0003158600000000, 0.0006336200000000 ] - [ 0.0017720800000000, 0.0006891000000000, 0.0005115100000000 ] - [ 0.0030577400000000, 0.0011537000000000, -0.0007946000000000 ] - [ -0.0004145100000000, 0.0001260000000000, -0.0003410400000000 ] - [ -0.0019645600000000, 0.0013014900000000, 0.0008567100000000 ] - [ 0.0003229000000000, 0.0001561800000000, 0.0003898300000000 ] - [ -0.0024952000000000, -0.0007812700000000, 0.0004679700000000 ] - [ 0.0020480200000000, -0.0001674100000000, -0.0001978600000000 ] - [ 0.0013726600000000, -0.0008824500000000, -0.0000734400000000 ] - [ 0.0013831900000000, -0.0003201800000000, -0.0000996100000000 ] - [ 0.0061931900000000, -0.0117173200000000, -0.0079144900000000 ] - [ 0.0001159100000000, -0.0007478700000000, -0.0008730700000000 ] - [ -0.0005812200000000, 0.0008799400000000, -0.0000009900000000 ] - [ 0.0003494500000000, 0.0010412200000000, -0.0007795200000000 ] - [ 0.0070962800000000, -0.0086529000000000, 0.0073693700000000 ] - [ -0.0001855200000000, 0.0003407500000000, -0.0004715400000000 ] - [ -0.0023939700000000, -0.0094495300000000, -0.0103475500000000 ] - [ 0.0002855600000000, -0.0001247400000000, -0.0004297400000000 ] - [ 0.0004375600000000, -0.0003436500000000, 0.0002105600000000 ] - [ -0.0039770800000000, 0.0088363300000000, -0.0069596900000000 ] - [ 0.0005291500000000, -0.0006610600000000, -0.0006141900000000 ] - [ -0.0012134300000000, -0.0010046500000000, -0.0012870000000000 ] - [ -0.0005645400000000, 0.0001675600000000, 0.0004324400000000 ] - [ 0.0003942100000000, 0.0005635400000000, -0.0000647000000000 ] - [ 0.0007289500000000, 0.0000284000000000, 0.0006521200000000 ] - [ 0.0003547900000000, -0.0005080900000000, 0.0006014000000000 ] - [ -0.0018905100000000, 0.0007928100000000, 0.0015448200000000 ] - [ 0.0054556100000000, -0.0037596500000000, 0.0029941000000000 ] - [ 0.0322121100000000, 0.0050135700000000, -0.0064675700000000 ] - [ -0.0005148600000000, -0.0002059700000000, 0.0018315700000000 ] - [ -0.0004244700000000, -0.0022072300000000, 0.0048071500000000 ] - [ -0.0001790100000000, 0.0079560400000000, 0.0038499500000000 ] - [ -0.0033674300000000, 0.0011657400000000, 0.0011147400000000 ] - [ 0.0036605500000000, -0.0033334200000000, -0.0058674100000000 ] - [ -0.0040818800000000, -0.0065255300000000, 0.0000596100000000 ] - [ 0.0013804600000000, -0.0013614600000000, 0.0001947200000000 ] - [ 0.0069362500000000, -0.0066391900000000, -0.0011841100000000 ] - [ -0.0024603200000000, -0.0014518800000000, 0.0012376300000000 ] - [ 0.0033393100000000, 0.0042095200000000, -0.0065209200000000 ] - [ -0.0053967200000000, 0.0012723400000000, -0.0005446400000000 ] - [ -0.0049847800000000, -0.0059587600000000, -0.0013341900000000 ] - [ 0.0004090900000000, -0.0013024300000000, -0.0005148000000000 ] - [ -0.0017041300000000, 0.0002808300000000, -0.0024096800000000 ] - [ -0.0045818300000000, 0.0057679000000000, -0.0058574900000000 ] - [ 0.0103805200000000, 0.0032448600000000, -0.0004652700000000 ] - [ -0.0051964000000000, -0.0012203000000000, 0.0057470600000000 ] - [ 0.0329371200000000, 0.0063766500000000, 0.0021898000000000 ] - [ -0.0005419800000000, -0.0003520300000000, 0.0019810800000000 ] - [ -0.0154103000000000, 0.0009859900000000, -0.0010170200000000 ] - [ 0.0018294000000000, -0.0003675100000000, -0.0020813100000000 ]- atom: 25 displacement: [ -0.0099999951722121, 0.0000000000000000, 0.0000098262777344 ] forces: - [ 0.0004837700000000, -0.0010928000000000, 0.0003407200000000 ] - [ -0.0012326000000000, 0.0001873500000000, 0.0014865200000000 ] - [ 0.0000394900000000, -0.0003940000000000, -0.0001717600000000 ] - [ 0.0003445300000000, -0.0009013400000000, -0.0010617400000000 ] - [ -0.0012353800000000, 0.0003532700000000, 0.0008401500000000 ] - [ 0.0012973400000000, -0.0001216000000000, -0.0013439100000000 ] - [ 0.0018156400000000, 0.0015315900000000, -0.0012815100000000 ] - [ -0.0011679600000000, -0.0001341600000000, 0.0014371700000000 ] - [ -0.0007164300000000, -0.0005191100000000, 0.0011452100000000 ] - [ -0.0002199900000000, -0.0004655800000000, 0.0009882500000000 ] - [ 0.0012325100000000, -0.0012791400000000, -0.0014623200000000 ] - [ 0.0001910400000000, 0.0001541600000000, 0.0002523700000000 ] - [ 0.0009929400000000, -0.0005166200000000, 0.0001442500000000 ] - [ -0.0001321400000000, 0.0002705900000000, 0.0001377800000000 ] - [ -0.0014202200000000, -0.0006063800000000, 0.0002788900000000 ] - [ 0.0031508700000000, -0.0002385200000000, 0.0003921400000000 ] - [ 0.0070103700000000, -0.0118666300000000, 0.0018806600000000 ] - [ 0.0000734400000000, 0.0002990300000000, 0.0000271900000000 ] - [ -0.0074598000000000, -0.0121741500000000, -0.0016941400000000 ] - [ -0.0002479600000000, 0.0002501200000000, 0.0002425200000000 ] - [ -0.0008829500000000, 0.0001581500000000, 0.0002273900000000 ] - [ 0.0010020300000000, -0.0018145700000000, 0.0002639900000000 ] - [ 0.0000014000000000, -0.0007032600000000, -0.0000613900000000 ] - [ 0.0008814200000000, 0.0002968400000000, -0.0000203200000000 ] - [ 0.1005299800000000, 0.0305886800000000, -0.0101036800000000 ] - [ -0.0005776500000000, 0.0000997100000000, -0.0001644500000000 ] - [ -0.0147492400000000, 0.0058778500000000, 0.0035056200000000 ] - [ 0.0004074100000000, 0.0001547000000000, 0.0005588100000000 ] - [ -0.0012909600000000, -0.0005470300000000, 0.0006162200000000 ] - [ 0.0024404100000000, 0.0008337400000000, -0.0002748800000000 ] - [ 0.0004451000000000, 0.0001182400000000, 0.0000872700000000 ] - [ 0.0004294700000000, -0.0007927300000000, 0.0001613700000000 ] - [ -0.0001566400000000, -0.0001383500000000, -0.0002116500000000 ] - [ 0.0000392200000000, -0.0003488500000000, -0.0002385800000000 ] - [ -0.0010780200000000, 0.0000227900000000, 0.0000485700000000 ] - [ 0.0003898600000000, 0.0008550500000000, -0.0010095200000000 ] - [ -0.0005598900000000, 0.0004875100000000, -0.0006463400000000 ] - [ 0.0000677000000000, -0.0001618100000000, 0.0000267900000000 ] - [ -0.0004514500000000, -0.0004993400000000, -0.0003221500000000 ] - [ 0.0001136100000000, -0.0001800500000000, -0.0000764600000000 ] - [ 0.0002660700000000, 0.0002072700000000, 0.0000105600000000 ] - [ -0.0007909800000000, 0.0001046900000000, -0.0004134600000000 ] - [ 0.0009608600000000, 0.0008008600000000, 0.0000599300000000 ] - [ -0.0008042100000000, -0.0006001200000000, -0.0006542000000000 ] - [ -0.0006820400000000, 0.0003049700000000, 0.0007406500000000 ] - [ -0.0014759800000000, -0.0072954500000000, -0.0105295600000000 ] - [ 0.0005370800000000, -0.0051358100000000, 0.0098292400000000 ] - [ 0.0003378700000000, -0.0000964100000000, 0.0010264100000000 ] - [ -0.0013695900000000, -0.0002706800000000, 0.0003580500000000 ] - [ 0.0004252600000000, -0.0004215100000000, -0.0010680100000000 ] - [ 0.0007165700000000, 0.0000287600000000, -0.0000413900000000 ] - [ -0.0059556500000000, -0.0036829500000000, 0.0094599000000000 ] - [ 0.0076791200000000, -0.0069265800000000, -0.0114536600000000 ] - [ -0.0007118800000000, 0.0007763400000000, 0.0008489600000000 ] - [ -0.0022791000000000, 0.0003705200000000, 0.0009513600000000 ] - [ 0.0001029500000000, 0.0004900600000000, -0.0002155500000000 ] - [ -0.0023754500000000, 0.0065666500000000, -0.0121649700000000 ] - [ -0.0006971100000000, 0.0000225000000000, 0.0003702000000000 ] - [ -0.0011104900000000, 0.0002118800000000, -0.0003916800000000 ] - [ 0.0006762600000000, -0.0003977700000000, -0.0012139000000000 ] - [ -0.0146816500000000, 0.0017451600000000, -0.0034345500000000 ] - [ 0.0002334400000000, 0.0003424100000000, -0.0000669900000000 ] - [ 0.0007718800000000, -0.0004838800000000, -0.0006132200000000 ] - [ -0.0027108700000000, -0.0002571700000000, -0.0005187700000000 ] - [ -0.0012418000000000, 0.0008500400000000, -0.0004850400000000 ] - [ 0.0007345500000000, -0.0001657400000000, -0.0002455000000000 ] - [ -0.0054896400000000, -0.0124389500000000, -0.0015852900000000 ] - [ -0.0005213700000000, -0.0000294200000000, 0.0001998700000000 ] - [ 0.0012227100000000, -0.0007272500000000, -0.0002647200000000 ] - [ -0.0020010400000000, 0.0012777700000000, 0.0003920900000000 ] - [ 0.0001508000000000, -0.0003650500000000, -0.0009564300000000 ] - [ -0.0009424400000000, -0.0007334100000000, -0.0008391400000000 ] - [ -0.0026632000000000, -0.0007045300000000, -0.0001587900000000 ] - [ 0.0008103000000000, 0.0003227600000000, -0.0006111000000000 ] - [ 0.0015499400000000, -0.0008418200000000, 0.0000984600000000 ] - [ -0.0007150300000000, 0.0002929700000000, 0.0005627400000000 ] - [ 0.0021107100000000, 0.0003356500000000, 0.0004826400000000 ] - [ -0.0024501500000000, -0.0002871800000000, 0.0011483200000000 ] - [ -0.0009882300000000, 0.0004344100000000, -0.0008766500000000 ] - [ -0.0009775400000000, -0.0001316700000000, -0.0008551500000000 ] - [ -0.0061388200000000, 0.0115784000000000, 0.0078152200000000 ] - [ -0.0001147100000000, 0.0007520500000000, 0.0008769100000000 ] - [ 0.0005818400000000, -0.0008810400000000, -0.0000034500000000 ] - [ -0.0003494300000000, -0.0010370700000000, 0.0007767100000000 ] - [ -0.0078487500000000, 0.0095440700000000, -0.0085280700000000 ] - [ -0.0005166200000000, 0.0004486400000000, -0.0005994900000000 ] - [ 0.0031629700000000, 0.0103119700000000, 0.0114737500000000 ] - [ 0.0004124700000000, 0.0009127300000000, 0.0014992600000000 ] - [ 0.0002676600000000, -0.0004503800000000, 0.0008664300000000 ] - [ 0.0045797500000000, -0.0096391600000000, 0.0080165600000000 ] - [ -0.0012253200000000, -0.0001203900000000, -0.0004504300000000 ] - [ 0.0005135700000000, 0.0002103500000000, 0.0002221600000000 ] - [ -0.0002142700000000, -0.0001046900000000, 0.0001804700000000 ] - [ -0.0011728400000000, -0.0004944200000000, 0.0006779000000000 ] - [ 0.0000498200000000, 0.0000377700000000, -0.0012624300000000 ] - [ 0.0004282500000000, 0.0005771800000000, -0.0012226200000000 ] - [ 0.0018798200000000, 0.0008006100000000, -0.0015560100000000 ] - [ -0.0054475800000000, 0.0053909600000000, -0.0030244200000000 ] - [ -0.0350363100000000, -0.0075718600000000, 0.0074337900000000 ] - [ 0.0005292600000000, -0.0013882900000000, -0.0018458100000000 ] - [ -0.0008310200000000, 0.0043086400000000, -0.0057728600000000 ] - [ -0.0009931800000000, -0.0058709400000000, -0.0048028900000000 ] - [ 0.0046211300000000, 0.0009213600000000, -0.0001874100000000 ] - [ -0.0024722500000000, 0.0053926300000000, 0.0068014400000000 ] - [ 0.0053078100000000, 0.0044809000000000, 0.0008973900000000 ] - [ -0.0001382200000000, -0.0007197700000000, 0.0007388400000000 ] - [ -0.0081756400000000, 0.0045094800000000, 0.0002670700000000 ] - [ 0.0012341600000000, -0.0006287800000000, -0.0021875900000000 ] - [ -0.0033078900000000, -0.0026217900000000, 0.0065400700000000 ] - [ 0.0053976800000000, 0.0003292800000000, 0.0005666100000000 ] - [ 0.0049923600000000, 0.0043209100000000, 0.0013320500000000 ] - [ -0.0004171600000000, -0.0002875900000000, 0.0005173400000000 ] - [ 0.0004937400000000, 0.0017981400000000, 0.0014468400000000 ] - [ 0.0033133100000000, -0.0037009700000000, 0.0049427100000000 ] - [ -0.0091731800000000, -0.0011315400000000, 0.0014668400000000 ] - [ 0.0064289500000000, 0.0032828300000000, -0.0047676300000000 ] - [ -0.0289454500000000, -0.0072662000000000, -0.0011157600000000 ] - [ 0.0017663300000000, -0.0017319200000000, -0.0010363300000000 ] - [ 0.0141795800000000, -0.0030881700000000, 0.0000618700000000 ] - [ -0.0030730200000000, -0.0017095600000000, 0.0011182800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002836600000000, 0.0000706800000000, -0.0002673300000000 ] - [ -0.0003475900000000, -0.0001871200000000, 0.0003733600000000 ] - [ 0.0004177200000000, -0.0002285200000000, -0.0004249400000000 ] - [ 0.0005312600000000, 0.0001145800000000, -0.0001757400000000 ] - [ 0.0008390800000000, 0.0003085500000000, -0.0007192400000000 ] - [ -0.0000678500000000, 0.0005795400000000, 0.0002324100000000 ] - [ -0.0013372600000000, 0.0008477200000000, 0.0010492200000000 ] - [ -0.0000354600000000, 0.0004717600000000, -0.0000698300000000 ] - [ -0.0002855500000000, 0.0002993000000000, -0.0000656300000000 ] - [ -0.0004009200000000, 0.0003956700000000, -0.0002728000000000 ] - [ 0.0001089600000000, 0.0014204100000000, 0.0007897300000000 ] - [ 0.0004441800000000, 0.0000001500000000, -0.0003988300000000 ] - [ 0.0002732300000000, 0.0010455900000000, 0.0000734800000000 ] - [ 0.0000479600000000, 0.0003633400000000, -0.0000291900000000 ] - [ 0.0005030000000000, -0.0002103900000000, -0.0000985000000000 ] - [ -0.0007683800000000, 0.0000668800000000, 0.0004337800000000 ] - [ 0.0015640500000000, 0.0114410200000000, -0.0037068400000000 ] - [ 0.0004924900000000, -0.0000526900000000, -0.0001793100000000 ] - [ 0.0014615000000000, 0.0032871700000000, 0.0005845300000000 ] - [ -0.0004739200000000, -0.0000396100000000, 0.0001762500000000 ] - [ -0.0003416000000000, 0.0000818600000000, 0.0001226300000000 ] - [ -0.0011535700000000, 0.0013501400000000, 0.0001017700000000 ] - [ 0.0006548000000000, 0.0004377600000000, -0.0001993400000000 ] - [ 0.0006947800000000, 0.0008923900000000, -0.0000359100000000 ] - [ -0.0303379000000000, -0.0346944300000000, 0.0000238900000000 ] - [ 0.0003181800000000, 0.0001863600000000, -0.0005549700000000 ] - [ 0.0054462400000000, -0.0019615800000000, -0.0007945200000000 ] - [ -0.0002640500000000, 0.0001117800000000, 0.0004471100000000 ] - [ 0.0001295800000000, -0.0001063700000000, 0.0004464400000000 ] - [ -0.0012566900000000, -0.0002305200000000, 0.0003754600000000 ] - [ -0.0003778300000000, 0.0000150500000000, -0.0004619200000000 ] - [ 0.0005416100000000, 0.0000150000000000, -0.0009318100000000 ] - [ -0.0000551200000000, 0.0005368300000000, 0.0002870000000000 ] - [ -0.0000059500000000, 0.0002364500000000, 0.0001277300000000 ] - [ 0.0002973500000000, -0.0001915600000000, 0.0000712600000000 ] - [ -0.0001114500000000, -0.0006591800000000, 0.0005717100000000 ] - [ -0.0005923900000000, 0.0008475900000000, -0.0007661600000000 ] - [ -0.0005314000000000, 0.0007367900000000, -0.0008415200000000 ] - [ 0.0005670700000000, 0.0007893000000000, 0.0008222900000000 ] - [ 0.0005658100000000, 0.0008473400000000, 0.0009351400000000 ] - [ 0.0002826500000000, -0.0004065800000000, 0.0005145500000000 ] - [ 0.0007316100000000, -0.0005597900000000, 0.0008511600000000 ] - [ -0.0010083800000000, -0.0006755400000000, -0.0012616700000000 ] - [ -0.0002362400000000, -0.0003152200000000, -0.0004613600000000 ] - [ -0.0003195000000000, -0.0000849400000000, 0.0001527900000000 ] - [ 0.0019033700000000, 0.0027723600000000, 0.0050083400000000 ] - [ 0.0006460900000000, 0.0014043800000000, -0.0034245600000000 ] - [ 0.0003036700000000, -0.0001868400000000, -0.0001836400000000 ] - [ -0.0000294500000000, -0.0003480900000000, 0.0003747800000000 ] - [ -0.0004918200000000, -0.0004227600000000, 0.0004173500000000 ] - [ -0.0000334200000000, -0.0006280700000000, 0.0000573800000000 ] - [ 0.0026681600000000, 0.0007870000000000, -0.0039103600000000 ] - [ 0.0006270200000000, 0.0056151400000000, 0.0077920200000000 ] - [ 0.0006641800000000, 0.0001290300000000, -0.0007493800000000 ] - [ -0.0000921600000000, 0.0002217500000000, 0.0003512500000000 ] - [ -0.0004350100000000, 0.0002017800000000, 0.0005015900000000 ] - [ -0.0021134700000000, -0.0033321100000000, 0.0023196100000000 ] - [ -0.0003111800000000, -0.0001616600000000, 0.0003848900000000 ] - [ 0.0008328000000000, -0.0002764800000000, -0.0003934200000000 ] - [ 0.0003442600000000, -0.0001403900000000, -0.0002933900000000 ] - [ 0.0060434800000000, -0.0003447900000000, 0.0014806500000000 ] - [ -0.0000682100000000, 0.0002338400000000, 0.0000205400000000 ] - [ 0.0003281600000000, -0.0001929100000000, 0.0005927500000000 ] - [ 0.0006067800000000, -0.0002997100000000, 0.0001016300000000 ] - [ 0.0008898800000000, -0.0001189300000000, -0.0000418900000000 ] - [ 0.0002924600000000, 0.0001072100000000, -0.0001687200000000 ] - [ 0.0013219300000000, 0.0038697500000000, 0.0006361300000000 ] - [ -0.0003852800000000, 0.0000675300000000, 0.0001717900000000 ] - [ -0.0004292400000000, -0.0008101100000000, 0.0004159300000000 ] - [ 0.0001312500000000, -0.0006753000000000, 0.0000976000000000 ] - [ 0.0003252200000000, -0.0003321700000000, -0.0000496900000000 ] - [ 0.0005459800000000, -0.0002575400000000, -0.0000844700000000 ] - [ 0.0011232700000000, 0.0006047900000000, -0.0005703400000000 ] - [ 0.0000945600000000, 0.0002910000000000, -0.0004403600000000 ] - [ -0.0012610900000000, 0.0010276400000000, 0.0005940600000000 ] - [ -0.0001248600000000, 0.0002763100000000, 0.0004480700000000 ] - [ -0.0007522300000000, -0.0004159900000000, 0.0003112300000000 ] - [ -0.0001320500000000, -0.0003047100000000, 0.0004245900000000 ] - [ 0.0002878700000000, -0.0003448200000000, -0.0004337900000000 ] - [ 0.0008508400000000, -0.0003447900000000, -0.0002905800000000 ] - [ -0.0023741400000000, -0.0033676700000000, -0.0007878400000000 ] - [ 0.0000597900000000, -0.0004635100000000, -0.0003760100000000 ] - [ -0.0000844400000000, 0.0016227700000000, -0.0004555000000000 ] - [ 0.0001357800000000, 0.0005219800000000, -0.0003348300000000 ] - [ -0.0013121200000000, -0.0026288700000000, 0.0011576500000000 ] - [ -0.0002657600000000, 0.0002583100000000, -0.0004541600000000 ] - [ -0.0027895400000000, -0.0027426500000000, 0.0007067800000000 ] - [ 0.0002852200000000, 0.0000352300000000, 0.0001246700000000 ] - [ 0.0003338700000000, -0.0003684100000000, 0.0004772200000000 ] - [ 0.0016973100000000, 0.0072838200000000, -0.0054397000000000 ] - [ -0.0001487300000000, -0.0004540600000000, -0.0005250500000000 ] - [ -0.0007496500000000, -0.0007774300000000, -0.0011950500000000 ] - [ -0.0004745400000000, 0.0004158100000000, 0.0007704200000000 ] - [ -0.0001016300000000, 0.0003497500000000, 0.0002806300000000 ] - [ 0.0005557800000000, 0.0001392500000000, -0.0000529800000000 ] - [ 0.0003587700000000, 0.0000818100000000, -0.0003112800000000 ] - [ -0.0002238200000000, 0.0003023100000000, 0.0003115900000000 ] - [ 0.0017104200000000, -0.0040149000000000, 0.0028695400000000 ] - [ 0.0060533700000000, 0.0101954300000000, -0.0011232300000000 ] - [ -0.0000710800000000, -0.0001808800000000, 0.0002968900000000 ] - [ -0.0010644000000000, 0.0000123100000000, 0.0018777800000000 ] - [ 0.0012649900000000, 0.0008112500000000, -0.0013583500000000 ] - [ -0.0003703400000000, 0.0009851000000000, 0.0007559300000000 ] - [ 0.0007431500000000, -0.0014489400000000, -0.0030567400000000 ] - [ -0.0014296000000000, -0.0035125600000000, 0.0003195400000000 ] - [ 0.0009130600000000, -0.0016578300000000, 0.0004614700000000 ] - [ 0.0023999100000000, -0.0084514200000000, 0.0002739700000000 ] - [ -0.0010466400000000, -0.0015060300000000, -0.0001253200000000 ] - [ 0.0011328500000000, 0.0024926800000000, -0.0000000400000000 ] - [ -0.0013749500000000, 0.0016040200000000, -0.0002694100000000 ] - [ -0.0015555500000000, -0.0036182600000000, -0.0004048100000000 ] - [ 0.0001452400000000, -0.0015397500000000, -0.0002008100000000 ] - [ -0.0013263300000000, 0.0010388100000000, -0.0012497500000000 ] - [ -0.0002560000000000, 0.0017027000000000, -0.0010020300000000 ] - [ 0.0039743300000000, 0.0002665400000000, -0.0035545500000000 ] - [ -0.0015638500000000, 0.0004424900000000, 0.0024430000000000 ] - [ 0.0110128400000000, 0.0117622200000000, 0.0015800000000000 ] - [ 0.0004849500000000, -0.0004806600000000, 0.0007204200000000 ] - [ -0.0052223600000000, 0.0000882300000000, -0.0009084600000000 ] - [ 0.0000515600000000, -0.0000632900000000, -0.0005555000000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003848000000000, -0.0006777600000000, 0.0009436100000000 ] - [ -0.0003148600000000, -0.0004212900000000, 0.0002934600000000 ] - [ 0.0002469700000000, -0.0003785700000000, -0.0002439300000000 ] - [ 0.0001300000000000, -0.0007223200000000, -0.0004899500000000 ] - [ -0.0001746300000000, 0.0003017100000000, 0.0000511600000000 ] - [ 0.0007311500000000, 0.0000302600000000, -0.0009001400000000 ] - [ 0.0006810800000000, -0.0002403000000000, -0.0003874800000000 ] - [ -0.0006279000000000, 0.0001373900000000, 0.0007368700000000 ] - [ -0.0004978000000000, -0.0003649600000000, 0.0006875100000000 ] - [ -0.0003814000000000, -0.0004592200000000, 0.0008912300000000 ] - [ 0.0006734300000000, -0.0014848500000000, -0.0014135300000000 ] - [ 0.0003388500000000, -0.0000657700000000, -0.0002241500000000 ] - [ -0.0002833800000000, -0.0004378600000000, -0.0000752700000000 ] - [ -0.0000469400000000, 0.0002469700000000, 0.0000289400000000 ] - [ -0.0005027700000000, -0.0003980100000000, 0.0000981400000000 ] - [ 0.0007686000000000, -0.0006750000000000, -0.0004351500000000 ] - [ -0.0008197400000000, -0.0115967900000000, 0.0034702800000000 ] - [ 0.0003324400000000, 0.0001014300000000, -0.0001463100000000 ] - [ -0.0022658100000000, -0.0032005500000000, -0.0002514300000000 ] - [ -0.0003503100000000, 0.0000891900000000, 0.0001494000000000 ] - [ -0.0004830800000000, -0.0001287000000000, 0.0002028200000000 ] - [ 0.0003259500000000, -0.0013937700000000, 0.0002230900000000 ] - [ 0.0001692200000000, -0.0004855900000000, -0.0001259000000000 ] - [ 0.0001325300000000, -0.0009363700000000, -0.0002899600000000 ] - [ 0.0305319200000000, 0.0350926900000000, -0.0010542600000000 ] - [ 0.0000760900000000, 0.0002577800000000, -0.0003917100000000 ] - [ -0.0058219200000000, 0.0023935900000000, 0.0017372900000000 ] - [ -0.0001293600000000, 0.0003327700000000, 0.0004995800000000 ] - [ -0.0005222000000000, -0.0003368400000000, 0.0004996300000000 ] - [ 0.0008549100000000, -0.0002154400000000, 0.0005711700000000 ] - [ 0.0007696900000000, -0.0004600600000000, -0.0004851100000000 ] - [ -0.0001414000000000, -0.0004600600000000, -0.0000174400000000 ] - [ 0.0000541600000000, -0.0005367200000000, -0.0002867200000000 ] - [ 0.0000061400000000, -0.0002365300000000, -0.0001282100000000 ] - [ -0.0002963800000000, 0.0001940600000000, -0.0000727800000000 ] - [ 0.0001114400000000, 0.0006607300000000, -0.0005714900000000 ] - [ -0.0001112100000000, -0.0000641100000000, -0.0003090300000000 ] - [ -0.0001747500000000, 0.0000480600000000, -0.0002345100000000 ] - [ 0.0001392800000000, -0.0000043400000000, 0.0002537700000000 ] - [ 0.0001389200000000, -0.0000630600000000, 0.0001404200000000 ] - [ 0.0004222400000000, -0.0003751500000000, 0.0005604800000000 ] - [ -0.0000260200000000, -0.0002227700000000, 0.0002255500000000 ] - [ 0.0003071500000000, -0.0001029000000000, 0.0001917900000000 ] - [ -0.0004688300000000, -0.0004674200000000, -0.0006136300000000 ] - [ -0.0004630500000000, 0.0001510400000000, 0.0004689100000000 ] - [ -0.0027160500000000, -0.0027060500000000, -0.0043992200000000 ] - [ 0.0001326400000000, -0.0013276700000000, 0.0027835100000000 ] - [ 0.0004791600000000, 0.0002542300000000, -0.0004390000000000 ] - [ -0.0006323200000000, -0.0002617700000000, 0.0002899800000000 ] - [ -0.0001729500000000, -0.0001859800000000, 0.0002522000000000 ] - [ 0.0006960500000000, 0.0000189000000000, -0.0007244700000000 ] - [ -0.0020072700000000, -0.0013941300000000, 0.0032510100000000 ] - [ 0.0000866200000000, -0.0049356000000000, -0.0083509000000000 ] - [ -0.0000002100000000, 0.0004799400000000, 0.0000818200000000 ] - [ -0.0005710100000000, 0.0003853800000000, 0.0003179800000000 ] - [ -0.0002287100000000, 0.0004064900000000, 0.0001658300000000 ] - [ 0.0013206800000000, 0.0032752600000000, -0.0017070900000000 ] - [ -0.0004714500000000, 0.0000958200000000, 0.0002381100000000 ] - [ -0.0000494000000000, 0.0002119000000000, -0.0002269700000000 ] - [ 0.0004383400000000, 0.0000744900000000, -0.0003300200000000 ] - [ -0.0060414300000000, 0.0009601000000000, -0.0014801900000000 ] - [ 0.0000670300000000, 0.0003759800000000, -0.0000208200000000 ] - [ -0.0003265500000000, -0.0004162300000000, -0.0005891100000000 ] - [ -0.0006053700000000, -0.0003096800000000, -0.0001006900000000 ] - [ -0.0000638900000000, 0.0001646300000000, -0.0002835100000000 ] - [ 0.0005316300000000, -0.0000589100000000, -0.0001568200000000 ] - [ -0.0021531900000000, -0.0038494500000000, -0.0003138900000000 ] - [ -0.0004400200000000, -0.0000197300000000, 0.0001538900000000 ] - [ -0.0003963200000000, 0.0007595300000000, -0.0000919400000000 ] - [ -0.0009552600000000, 0.0006267200000000, 0.0002286700000000 ] - [ 0.0004990500000000, 0.0002830500000000, -0.0002768100000000 ] - [ 0.0002792500000000, 0.0002098800000000, -0.0002401000000000 ] - [ -0.0007289000000000, -0.0001604300000000, -0.0003760700000000 ] - [ 0.0002979600000000, 0.0001530300000000, -0.0005060600000000 ] - [ 0.0008754900000000, -0.0005853700000000, 0.0003523300000000 ] - [ -0.0002687500000000, 0.0001686900000000, 0.0004987300000000 ] - [ 0.0003584700000000, -0.0000262200000000, 0.0006356100000000 ] - [ -0.0002593100000000, -0.0001374800000000, 0.0005222900000000 ] - [ 0.0001053900000000, -0.0000983000000000, -0.0005133500000000 ] - [ -0.0004600300000000, -0.0000982500000000, -0.0006557600000000 ] - [ 0.0023846500000000, 0.0033795200000000, 0.0007812100000000 ] - [ -0.0000598900000000, 0.0004642000000000, 0.0003757000000000 ] - [ 0.0000826700000000, -0.0016264700000000, 0.0004600600000000 ] - [ -0.0001351900000000, -0.0005216600000000, 0.0003349800000000 ] - [ 0.0006082000000000, 0.0033967100000000, -0.0022258600000000 ] - [ -0.0004394800000000, 0.0005253900000000, -0.0006218600000000 ] - [ 0.0034856700000000, 0.0035023000000000, 0.0003679500000000 ] - [ 0.0004208300000000, 0.0007486800000000, 0.0009515500000000 ] - [ 0.0003716900000000, -0.0004151300000000, 0.0005986000000000 ] - [ -0.0009341200000000, -0.0079628000000000, 0.0064269700000000 ] - [ -0.0005570200000000, -0.0003321700000000, -0.0005528900000000 ] - [ 0.0000416100000000, -0.0000103700000000, 0.0001156800000000 ] - [ -0.0003087600000000, -0.0003494900000000, -0.0001470500000000 ] - [ -0.0006804600000000, -0.0002838700000000, 0.0003426000000000 ] - [ 0.0002275800000000, -0.0000728500000000, -0.0005700000000000 ] - [ 0.0004231100000000, -0.0000164300000000, -0.0003096400000000 ] - [ 0.0002244200000000, 0.0013150300000000, -0.0003092700000000 ] - [ -0.0017025500000000, 0.0056130800000000, -0.0028480200000000 ] - [ -0.0060452200000000, -0.0117435600000000, 0.0011161900000000 ] - [ 0.0000711200000000, -0.0014334400000000, -0.0002954400000000 ] - [ -0.0001776500000000, 0.0020559500000000, -0.0028305600000000 ] - [ -0.0025208000000000, 0.0012567400000000, 0.0004104100000000 ] - [ 0.0016148200000000, 0.0010878600000000, 0.0001998600000000 ] - [ 0.0005083300000000, 0.0035223000000000, 0.0040135900000000 ] - [ 0.0026809700000000, 0.0014276500000000, 0.0006326400000000 ] - [ 0.0003330800000000, -0.0004196000000000, 0.0004949000000000 ] - [ -0.0036604200000000, 0.0064056900000000, -0.0012381900000000 ] - [ -0.0002014400000000, -0.0005702700000000, -0.0008264500000000 ] - [ -0.0011343400000000, -0.0008877000000000, 0.0000061900000000 ] - [ 0.0013733900000000, 0.0000086800000000, 0.0002659700000000 ] - [ 0.0015493900000000, 0.0020100300000000, 0.0004047700000000 ] - [ -0.0001442100000000, -0.0000733100000000, 0.0001999900000000 ] - [ 0.0000755200000000, 0.0010400200000000, 0.0002972100000000 ] - [ -0.0009906100000000, 0.0003829300000000, 0.0000404900000000 ] - [ -0.0027056400000000, 0.0018243900000000, 0.0044966600000000 ] - [ 0.0028056000000000, 0.0016375700000000, -0.0014905200000000 ] - [ -0.0095896400000000, -0.0138801500000000, -0.0006273600000000 ] - [ 0.0007620600000000, -0.0015938400000000, 0.0002341600000000 ] - [ 0.0039656900000000, -0.0021595000000000, -0.0000438400000000 ] - [ -0.0012959100000000, -0.0020095000000000, -0.0003975000000000 ]- atom: 25 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ 0.0002124600000000, -0.0009058800000000, 0.0003285900000000 ] - [ -0.0011774300000000, 0.0001702400000000, 0.0013970800000000 ] - [ 0.0000511800000000, -0.0004398000000000, -0.0000155200000000 ] - [ 0.0007157700000000, -0.0004168500000000, -0.0012916200000000 ] - [ -0.0007221200000000, 0.0002626000000000, 0.0003656800000000 ] - [ 0.0007823100000000, 0.0002001600000000, -0.0005573600000000 ] - [ 0.0014479600000000, 0.0015006800000000, -0.0014903800000000 ] - [ -0.0010754200000000, -0.0000936200000000, 0.0013625300000000 ] - [ -0.0006388100000000, -0.0002819600000000, 0.0007275900000000 ] - [ -0.0003243700000000, -0.0005501300000000, 0.0012210800000000 ] - [ 0.0010336200000000, -0.0013314000000000, -0.0018126100000000 ] - [ 0.0002222900000000, 0.0002078800000000, 0.0003101300000000 ] - [ 0.0005185200000000, -0.0003701600000000, -0.0000790000000000 ] - [ -0.0001069000000000, 0.0002835400000000, 0.0001768800000000 ] - [ -0.0011008100000000, -0.0005379500000000, 0.0002265400000000 ] - [ 0.0019697300000000, 0.0003005600000000, 0.0005165100000000 ] - [ 0.0045553300000000, -0.0107692200000000, 0.0006006800000000 ] - [ 0.0001221200000000, 0.0002563100000000, 0.0000508100000000 ] - [ -0.0059371100000000, -0.0097564200000000, -0.0013486900000000 ] - [ -0.0002934200000000, 0.0002275700000000, 0.0003488900000000 ] - [ -0.0007693200000000, 0.0001229800000000, 0.0002156300000000 ] - [ 0.0006255500000000, -0.0012458900000000, 0.0002377400000000 ] - [ 0.0000710200000000, -0.0005152800000000, -0.0000559800000000 ] - [ 0.0006055200000000, 0.0001506900000000, -0.0001160900000000 ] - [ 0.0672197600000000, 0.0187542700000000, -0.0254141000000000 ] - [ -0.0005079600000000, 0.0000840200000000, -0.0001590600000000 ] - [ -0.0112218300000000, 0.0045808000000000, 0.0028625900000000 ] - [ 0.0000935500000000, 0.0002036100000000, 0.0008136000000000 ] - [ -0.0009579400000000, -0.0004357100000000, 0.0006257400000000 ] - [ 0.0019610400000000, 0.0003209900000000, 0.0000119000000000 ] - [ -0.0001698200000000, 0.0003499200000000, 0.0000726200000000 ] - [ -0.0001154600000000, -0.0005694200000000, 0.0001144700000000 ] - [ -0.0000075200000000, -0.0003893400000000, -0.0003977100000000 ] - [ 0.0000126900000000, -0.0000402300000000, 0.0000334900000000 ] - [ -0.0007424600000000, -0.0000031500000000, 0.0000221400000000 ] - [ 0.0003610400000000, 0.0004237300000000, -0.0002284200000000 ] - [ -0.0006818400000000, 0.0007540400000000, -0.0009558500000000 ] - [ 0.0000115300000000, -0.0001516900000000, 0.0000893500000000 ] - [ -0.0002065600000000, -0.0002909900000000, -0.0001402400000000 ] - [ 0.0004008100000000, 0.0003090300000000, 0.0004641000000000 ] - [ 0.0004969600000000, -0.0003632800000000, 0.0006020900000000 ] - [ -0.0004811300000000, 0.0000572300000000, -0.0003107200000000 ] - [ 0.0004986800000000, 0.0000235100000000, -0.0002387300000000 ] - [ -0.0006390900000000, -0.0004706700000000, -0.0005233500000000 ] - [ -0.0005988300000000, 0.0003119900000000, 0.0008633900000000 ] - [ 0.0015043500000000, -0.0029041000000000, -0.0068396900000000 ] - [ 0.0001642600000000, -0.0037527500000000, 0.0066427700000000 ] - [ 0.0001778700000000, -0.0001010100000000, 0.0009850500000000 ] - [ -0.0009844700000000, -0.0002552800000000, 0.0003367000000000 ] - [ 0.0003559000000000, -0.0004941400000000, -0.0003450900000000 ] - [ 0.0002212500000000, -0.0002374300000000, 0.0005324600000000 ] - [ -0.0036267200000000, -0.0024488700000000, 0.0050264200000000 ] - [ 0.0070791500000000, -0.0011637600000000, -0.0060000500000000 ] - [ -0.0005053600000000, 0.0006937600000000, 0.0006688100000000 ] - [ -0.0013086800000000, 0.0004847400000000, 0.0003197200000000 ] - [ -0.0001946700000000, 0.0003079400000000, 0.0003862900000000 ] - [ 0.0013825800000000, 0.0038982100000000, -0.0063040300000000 ] - [ -0.0005879600000000, -0.0001091700000000, 0.0005831700000000 ] - [ -0.0006331300000000, -0.0000018300000000, -0.0007007900000000 ] - [ 0.0005968400000000, 0.0000055100000000, -0.0002144700000000 ] - [ -0.0098243700000000, 0.0012523500000000, -0.0022807700000000 ] - [ 0.0004295400000000, 0.0003308900000000, 0.0001751900000000 ] - [ 0.0010980600000000, -0.0003064100000000, -0.0000846900000000 ] - [ -0.0016866200000000, -0.0002989400000000, -0.0003330700000000 ] - [ -0.0007261200000000, 0.0006825600000000, -0.0004568600000000 ] - [ 0.0007579100000000, -0.0002660100000000, -0.0000504700000000 ] - [ -0.0037268100000000, -0.0080633700000000, -0.0010330700000000 ] - [ -0.0004417900000000, 0.0000634100000000, 0.0003153300000000 ] - [ 0.0009420100000000, -0.0005619300000000, 0.0004469300000000 ] - [ -0.0015022100000000, 0.0008317100000000, 0.0003185600000000 ] - [ 0.0005090100000000, 0.0000199900000000, -0.0004465200000000 ] - [ -0.0003105600000000, -0.0004027100000000, -0.0006104800000000 ] - [ -0.0017470800000000, -0.0004039600000000, -0.0003350500000000 ] - [ 0.0006703300000000, 0.0003080600000000, -0.0004439800000000 ] - [ 0.0011408000000000, -0.0005051800000000, 0.0000616300000000 ] - [ -0.0005750300000000, 0.0002845200000000, 0.0006055800000000 ] - [ 0.0011582000000000, -0.0000238300000000, 0.0006767300000000 ] - [ -0.0020690400000000, -0.0002992500000000, 0.0009640000000000 ] - [ -0.0001963000000000, 0.0000188300000000, -0.0006976600000000 ] - [ -0.0001703400000000, -0.0002006000000000, -0.0006835600000000 ] - [ -0.0064562900000000, 0.0084757000000000, 0.0049099900000000 ] - [ -0.0001417600000000, 0.0006216800000000, 0.0007978300000000 ] - [ 0.0003942600000000, -0.0000262600000000, -0.0002777000000000 ] - [ -0.0002884000000000, -0.0007606100000000, 0.0006026500000000 ] - [ -0.0035276100000000, 0.0066978100000000, -0.0068664200000000 ] - [ -0.0003725500000000, 0.0002602200000000, -0.0003229900000000 ] - [ -0.0002474700000000, 0.0092308300000000, 0.0106961200000000 ] - [ 0.0003086700000000, 0.0007636700000000, 0.0013014200000000 ] - [ 0.0002740400000000, -0.0004797900000000, 0.0009120700000000 ] - [ 0.0012868300000000, -0.0101246900000000, 0.0062650700000000 ] - [ -0.0010348100000000, -0.0001626500000000, -0.0005067100000000 ] - [ 0.0003981900000000, -0.0000040800000000, 0.0004591900000000 ] - [ -0.0003034500000000, 0.0003243100000000, 0.0008706300000000 ] - [ -0.0009485700000000, -0.0003888800000000, 0.0003428200000000 ] - [ 0.0002244900000000, 0.0001109900000000, -0.0010536900000000 ] - [ 0.0004683800000000, 0.0002603400000000, -0.0006650600000000 ] - [ 0.0017365500000000, 0.0005676600000000, -0.0013389600000000 ] - [ -0.0036854400000000, 0.0058267700000000, -0.0029698100000000 ] - [ -0.0328402200000000, -0.0079159800000000, 0.0150375500000000 ] - [ 0.0007189400000000, -0.0011595000000000, -0.0022206700000000 ] - [ -0.0003510200000000, 0.0037576100000000, -0.0049028100000000 ] - [ 0.0004645700000000, -0.0051888600000000, -0.0035381600000000 ] - [ 0.0032564600000000, 0.0011494400000000, -0.0001393500000000 ] - [ -0.0024594600000000, 0.0023491100000000, 0.0033349300000000 ] - [ 0.0038498600000000, 0.0030926200000000, 0.0017030200000000 ] - [ 0.0001320700000000, -0.0008033000000000, -0.0003384200000000 ] - [ -0.0062679900000000, 0.0034849600000000, 0.0014660600000000 ] - [ 0.0008987200000000, -0.0008326300000000, -0.0022166500000000 ] - [ -0.0030133600000000, -0.0002384500000000, 0.0021041100000000 ] - [ 0.0034724200000000, 0.0004722100000000, 0.0005377800000000 ] - [ 0.0032859800000000, 0.0024147300000000, 0.0015673900000000 ] - [ -0.0004802300000000, -0.0005492100000000, -0.0006036800000000 ] - [ -0.0003714600000000, 0.0012837000000000, 0.0001734700000000 ] - [ 0.0006597900000000, -0.0014949200000000, 0.0031676000000000 ] - [ -0.0057849900000000, -0.0028470300000000, -0.0016432200000000 ] - [ 0.0050233700000000, 0.0025625700000000, -0.0030917500000000 ] - [ -0.0098046900000000, -0.0015055900000000, 0.0079974000000000 ] - [ 0.0016371300000000, -0.0014512300000000, -0.0015306500000000 ] - [ 0.0096315800000000, -0.0026947700000000, 0.0005349900000000 ] - [ -0.0026265900000000, -0.0013877600000000, -0.0012668600000000 ]- atom: 25 displacement: [ 0.0058932745627231, 0.0000000000000000, -0.0080789426862902 ] forces: - [ -0.0008696200000000, 0.0002925700000000, 0.0003328800000000 ] - [ 0.0005123800000000, -0.0007797200000000, -0.0007292100000000 ] - [ 0.0006105900000000, -0.0001699300000000, -0.0006504900000000 ] - [ -0.0000463100000000, -0.0001904800000000, 0.0006170800000000 ] - [ 0.0013806000000000, 0.0003458200000000, -0.0010290000000000 ] - [ -0.0001181500000000, 0.0004096500000000, -0.0001096000000000 ] - [ -0.0021150400000000, -0.0008866200000000, 0.0021605200000000 ] - [ 0.0004093800000000, 0.0007011400000000, -0.0006923800000000 ] - [ -0.0001443400000000, 0.0002136800000000, -0.0001036000000000 ] - [ -0.0004588600000000, 0.0004826900000000, -0.0005971800000000 ] - [ -0.0002500000000000, 0.0012626900000000, 0.0011905000000000 ] - [ 0.0005606400000000, -0.0002734400000000, -0.0009311500000000 ] - [ -0.0005083900000000, 0.0009770700000000, 0.0000793200000000 ] - [ 0.0001050700000000, 0.0003258500000000, -0.0001774700000000 ] - [ 0.0010969000000000, -0.0000733900000000, -0.0002249300000000 ] - [ -0.0019712800000000, -0.0009073500000000, -0.0005127600000000 ] - [ -0.0036666900000000, 0.0107725900000000, -0.0009460300000000 ] - [ 0.0007022900000000, -0.0002071500000000, -0.0003770300000000 ] - [ 0.0050654700000000, 0.0097176400000000, 0.0016662100000000 ] - [ -0.0005327500000000, -0.0001794500000000, -0.0000232800000000 ] - [ -0.0000570900000000, -0.0001714300000000, 0.0001104600000000 ] - [ -0.0014488400000000, 0.0011951700000000, 0.0000886400000000 ] - [ 0.0007540100000000, 0.0004645800000000, -0.0002702100000000 ] - [ 0.0002178800000000, -0.0002017900000000, -0.0002096000000000 ] - [ -0.0656536500000000, -0.0179999900000000, 0.0240167500000000 ] - [ 0.0009001300000000, 0.0003584500000000, -0.0007863000000000 ] - [ 0.0107605700000000, -0.0041057200000000, -0.0018940800000000 ] - [ -0.0004889800000000, 0.0002404500000000, 0.0001327900000000 ] - [ 0.0005603000000000, -0.0000084000000000, 0.0003208700000000 ] - [ -0.0023480500000000, -0.0007652300000000, 0.0009363400000000 ] - [ 0.0005671900000000, -0.0007911900000000, -0.0010170600000000 ] - [ 0.0005058000000000, 0.0001257500000000, -0.0010595300000000 ] - [ 0.0000092100000000, 0.0003845400000000, 0.0003937900000000 ] - [ -0.0000132600000000, 0.0000395500000000, -0.0000342400000000 ] - [ 0.0007379400000000, -0.0000005700000000, -0.0000196600000000 ] - [ -0.0003601900000000, -0.0004228600000000, 0.0002288500000000 ] - [ -0.0000252400000000, 0.0000289000000000, -0.0001198500000000 ] - [ -0.0007145500000000, 0.0009318400000000, -0.0011629400000000 ] - [ 0.0009096400000000, 0.0010729900000000, 0.0012145100000000 ] - [ 0.0003058100000000, 0.0004746500000000, 0.0006117200000000 ] - [ 0.0002067400000000, -0.0004156400000000, 0.0004694900000000 ] - [ 0.0011838000000000, -0.0008392500000000, 0.0013817400000000 ] - [ -0.0012018600000000, -0.0008009400000000, -0.0008388100000000 ] - [ -0.0000671000000000, -0.0003136200000000, -0.0005536400000000 ] - [ -0.0001857100000000, -0.0002452000000000, -0.0002396100000000 ] - [ -0.0022459600000000, 0.0029749700000000, 0.0074326900000000 ] - [ 0.0006190300000000, 0.0037952000000000, -0.0072213700000000 ] - [ 0.0006045200000000, 0.0001667100000000, -0.0016077000000000 ] - [ 0.0003148400000000, -0.0003527100000000, 0.0003349700000000 ] - [ -0.0010165500000000, -0.0001170400000000, 0.0010112400000000 ] - [ 0.0004469200000000, -0.0003694300000000, -0.0011997500000000 ] - [ 0.0042813300000000, 0.0018362800000000, -0.0056719200000000 ] - [ -0.0064289300000000, 0.0017378100000000, 0.0052805700000000 ] - [ 0.0011685000000000, -0.0000838300000000, -0.0013350000000000 ] - [ 0.0006463400000000, 0.0001271200000000, 0.0003418800000000 ] - [ -0.0004701500000000, 0.0003003700000000, 0.0002802000000000 ] - [ -0.0022127500000000, -0.0039623600000000, 0.0068872000000000 ] - [ -0.0001948400000000, 0.0000430400000000, 0.0000383700000000 ] - [ 0.0014130500000000, -0.0000653200000000, 0.0000732800000000 ] - [ 0.0001868600000000, -0.0000735100000000, -0.0004127300000000 ] - [ 0.0098146800000000, -0.0006465300000000, 0.0022729100000000 ] - [ -0.0004264600000000, 0.0002784300000000, -0.0001751300000000 ] - [ -0.0010995300000000, -0.0003048600000000, 0.0000793200000000 ] - [ 0.0016849800000000, -0.0003106000000000, 0.0003320700000000 ] - [ 0.0015470600000000, -0.0006289700000000, 0.0001294900000000 ] - [ 0.0000684600000000, 0.0003131100000000, -0.0002757600000000 ] - [ 0.0028989700000000, 0.0081173000000000, 0.0013540400000000 ] - [ -0.0003826700000000, -0.0000136400000000, 0.0000110600000000 ] - [ -0.0017603000000000, 0.0005092500000000, -0.0001271500000000 ] - [ 0.0006753700000000, -0.0008783800000000, 0.0000067000000000 ] - [ 0.0003117100000000, -0.0000739100000000, 0.0001161300000000 ] - [ 0.0011363300000000, 0.0003550800000000, 0.0002824200000000 ] - [ 0.0021337200000000, 0.0008444300000000, -0.0006112000000000 ] - [ -0.0002758800000000, 0.0001348700000000, -0.0005029700000000 ] - [ -0.0015371700000000, 0.0009490000000000, 0.0008848300000000 ] - [ 0.0001825200000000, 0.0001585400000000, 0.0003404600000000 ] - [ -0.0015396100000000, -0.0004161100000000, 0.0002681000000000 ] - [ 0.0016745700000000, -0.0001450600000000, -0.0000190700000000 ] - [ 0.0005797700000000, -0.0004585100000000, -0.0002502200000000 ] - [ 0.0005673000000000, -0.0002436800000000, -0.0002640600000000 ] - [ 0.0065514000000000, -0.0085464600000000, -0.0049355800000000 ] - [ 0.0001420400000000, -0.0006191900000000, -0.0007946500000000 ] - [ -0.0003914900000000, 0.0000226100000000, 0.0002744200000000 ] - [ 0.0002880300000000, 0.0007591700000000, -0.0006020400000000 ] - [ 0.0028425200000000, -0.0058690100000000, 0.0057449400000000 ] - [ -0.0003344500000000, 0.0005230700000000, -0.0007538500000000 ] - [ 0.0009011900000000, -0.0083095100000000, -0.0094605700000000 ] - [ 0.0003967900000000, 0.0000199100000000, -0.0002252900000000 ] - [ 0.0004322200000000, -0.0003039200000000, 0.0001652600000000 ] - [ -0.0005908500000000, 0.0093992900000000, -0.0051941000000000 ] - [ 0.0003276100000000, -0.0006165400000000, -0.0005667600000000 ] - [ -0.0011036900000000, -0.0007795100000000, -0.0015329700000000 ] - [ -0.0004788100000000, -0.0002592900000000, -0.0002498700000000 ] - [ 0.0001641800000000, 0.0004545700000000, 0.0002796000000000 ] - [ 0.0005566300000000, -0.0000452900000000, 0.0004311100000000 ] - [ 0.0003155000000000, -0.0001938400000000, 0.0000415300000000 ] - [ -0.0017329100000000, 0.0010424900000000, 0.0013319600000000 ] - [ 0.0036889900000000, -0.0042029800000000, 0.0029579300000000 ] - [ 0.0309892600000000, 0.0056786400000000, -0.0146703100000000 ] - [ -0.0007125100000000, -0.0004553200000000, 0.0022191100000000 ] - [ -0.0009044800000000, -0.0016633900000000, 0.0039294800000000 ] - [ -0.0016930500000000, 0.0072803200000000, 0.0025826700000000 ] - [ -0.0019921100000000, 0.0009280100000000, 0.0010834900000000 ] - [ 0.0036919900000000, -0.0002800000000000, -0.0023869100000000 ] - [ -0.0025978700000000, -0.0051385800000000, -0.0007426000000000 ] - [ 0.0011176800000000, -0.0012737400000000, 0.0012893100000000 ] - [ 0.0050042500000000, -0.0055671300000000, -0.0024110600000000 ] - [ -0.0021403300000000, -0.0012418500000000, 0.0012620800000000 ] - [ 0.0030107700000000, 0.0018342000000000, -0.0020634800000000 ] - [ -0.0034705700000000, 0.0011395900000000, -0.0005284600000000 ] - [ -0.0032714000000000, -0.0040251400000000, -0.0015694900000000 ] - [ 0.0004747100000000, -0.0010622200000000, 0.0006028200000000 ] - [ -0.0008610300000000, 0.0007959700000000, -0.0011252300000000 ] - [ -0.0019207200000000, 0.0035671100000000, -0.0041107000000000 ] - [ 0.0069653700000000, 0.0049153900000000, 0.0026183000000000 ] - [ -0.0037694900000000, -0.0004870400000000, 0.0040406700000000 ] - [ 0.0117764700000000, -0.0002728200000000, -0.0069594300000000 ] - [ -0.0003933200000000, -0.0006281800000000, 0.0024766300000000 ] - [ -0.0108384500000000, 0.0006027900000000, -0.0014877800000000 ] - [ 0.0013775500000000, -0.0006881700000000, 0.0003131200000000 ]- atom: 33 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ -0.0004865900000000, -0.0001612800000000, 0.0006419700000000 ] - [ -0.0001423200000000, -0.0003765600000000, 0.0003227000000000 ] - [ 0.0005915500000000, -0.0001859100000000, -0.0006936700000000 ] - [ -0.0004349800000000, 0.0033027500000000, -0.0002738800000000 ] - [ 0.0010177000000000, -0.0000930700000000, -0.0009977600000000 ] - [ 0.0005238100000000, 0.0002623100000000, -0.0006278000000000 ] - [ -0.0000177000000000, 0.0004420800000000, 0.0002007200000000 ] - [ -0.0004280400000000, 0.0002647300000000, 0.0003873300000000 ] - [ -0.0011827600000000, 0.0006622800000000, -0.0011292600000000 ] - [ -0.0002297500000000, 0.0002729800000000, -0.0002872700000000 ] - [ 0.0009261800000000, 0.0004146100000000, 0.0001894600000000 ] - [ 0.0003741100000000, -0.0000688800000000, -0.0004084400000000 ] - [ -0.0004200500000000, 0.0023492500000000, 0.0013494500000000 ] - [ 0.0002360400000000, 0.0003138300000000, -0.0000030300000000 ] - [ -0.0003095900000000, -0.0003459700000000, -0.0001562500000000 ] - [ 0.0004223400000000, -0.0002316100000000, 0.0000675800000000 ] - [ 0.0003586200000000, 0.0002170000000000, -0.0001245600000000 ] - [ 0.0004772300000000, -0.0000569600000000, -0.0001547200000000 ] - [ -0.0017175000000000, -0.0025816200000000, 0.0000227100000000 ] - [ -0.0002977100000000, 0.0001059100000000, 0.0001232400000000 ] - [ -0.0004744500000000, 0.0000418400000000, -0.0000276700000000 ] - [ -0.0002224100000000, 0.0006831600000000, -0.0001613400000000 ] - [ 0.0002018300000000, -0.0001727900000000, -0.0002485400000000 ] - [ 0.0010203000000000, 0.0006522300000000, -0.0000776400000000 ] - [ 0.0003536100000000, 0.0001654900000000, -0.0003668500000000 ] - [ 0.0001578000000000, 0.0002152500000000, -0.0004867500000000 ] - [ -0.0007768000000000, 0.0003039100000000, 0.0005351900000000 ] - [ 0.0001528000000000, 0.0000860900000000, 0.0003709300000000 ] - [ -0.0000793800000000, -0.0001609500000000, 0.0003809700000000 ] - [ 0.0060256800000000, -0.0026359500000000, -0.0031199600000000 ] - [ -0.0001923200000000, -0.0001095500000000, -0.0003097900000000 ] - [ 0.0012753700000000, -0.0005194100000000, -0.0006051500000000 ] - [ -0.0176634400000000, 0.0060775900000000, 0.0105950000000000 ] - [ 0.0000795600000000, -0.0001256200000000, -0.0001749100000000 ] - [ 0.0000256800000000, -0.0000114300000000, -0.0000887200000000 ] - [ 0.0000247400000000, -0.0000094800000000, -0.0000886100000000 ] - [ 0.0002770600000000, -0.0001431000000000, -0.0000658800000000 ] - [ -0.0004871100000000, 0.0005492200000000, -0.0006819300000000 ] - [ 0.0005101500000000, 0.0000123200000000, -0.0000344500000000 ] - [ 0.0001805800000000, 0.0004108000000000, 0.0003362600000000 ] - [ 0.0003801000000000, -0.0003527400000000, 0.0004464300000000 ] - [ 0.0004853200000000, -0.0017175600000000, 0.0011447600000000 ] - [ -0.0001941800000000, -0.0002705900000000, -0.0004082500000000 ] - [ -0.0003318400000000, -0.0005184000000000, -0.0004118000000000 ] - [ -0.0003533800000000, -0.0001193000000000, 0.0000436100000000 ] - [ -0.0004293100000000, 0.0001048000000000, 0.0005839300000000 ] - [ 0.0002716900000000, -0.0000494000000000, -0.0002227600000000 ] - [ 0.0004742700000000, 0.0000208700000000, -0.0003086100000000 ] - [ -0.0001390300000000, -0.0003485700000000, 0.0000386300000000 ] - [ 0.0003228400000000, -0.0006857200000000, -0.0002936200000000 ] - [ 0.0002353300000000, -0.0003450100000000, -0.0002786700000000 ] - [ 0.0006465000000000, -0.0001685000000000, -0.0004660600000000 ] - [ 0.0005208500000000, 0.0002325000000000, -0.0003429400000000 ] - [ 0.0001795800000000, 0.0004465300000000, -0.0000284100000000 ] - [ -0.0010750300000000, 0.0038899900000000, 0.0003891800000000 ] - [ -0.0000744900000000, 0.0004216900000000, -0.0000247000000000 ] - [ -0.0003088900000000, -0.0000462100000000, 0.0003149100000000 ] - [ -0.0005102900000000, -0.0001164200000000, 0.0004021500000000 ] - [ 0.0003560300000000, 0.0000376000000000, -0.0000411300000000 ] - [ 0.0004293500000000, -0.0001842000000000, -0.0005771600000000 ] - [ 0.0004246800000000, 0.0003769600000000, 0.0000678200000000 ] - [ -0.0003090200000000, 0.0002637400000000, -0.0001548200000000 ] - [ 0.0002354600000000, -0.0002961400000000, -0.0000023900000000 ] - [ -0.0004188900000000, 0.0017124300000000, 0.0013309300000000 ] - [ 0.0006046200000000, 0.0007230900000000, -0.0004845700000000 ] - [ 0.0003494300000000, 0.0000893900000000, -0.0003527200000000 ] - [ 0.0001928200000000, 0.0006963800000000, 0.0002486000000000 ] - [ -0.0006225500000000, -0.0001240000000000, 0.0000781000000000 ] - [ -0.0003480000000000, -0.0001061100000000, 0.0001716300000000 ] - [ -0.0004625400000000, 0.0001626900000000, 0.0002022100000000 ] - [ 0.0005269800000000, 0.0000563900000000, -0.0002027200000000 ] - [ -0.0008707900000000, -0.0025979600000000, -0.0003012600000000 ] - [ 0.0063164800000000, -0.0021218200000000, -0.0039908800000000 ] - [ 0.0003122500000000, 0.0002813100000000, -0.0005651900000000 ] - [ 0.0008785700000000, -0.0000743000000000, 0.0003427700000000 ] - [ -0.0005840100000000, 0.0003335900000000, 0.0006359700000000 ] - [ -0.0002371600000000, -0.0002275500000000, 0.0004599600000000 ] - [ -0.0000349600000000, -0.0002752900000000, 0.0005786100000000 ] - [ 0.0005484000000000, -0.0003576900000000, -0.0005753500000000 ] - [ -0.0003855500000000, -0.0001374500000000, -0.0004103700000000 ] - [ 0.0001015500000000, -0.0000220100000000, -0.0000012400000000 ] - [ -0.0000392500000000, -0.0000401000000000, -0.0000260500000000 ] - [ 0.0001136800000000, -0.0000908800000000, 0.0002210900000000 ] - [ 0.0001138300000000, -0.0000893000000000, 0.0002186400000000 ] - [ -0.0002306700000000, -0.0009313600000000, 0.0000550600000000 ] - [ -0.0003250600000000, 0.0004298200000000, -0.0006295000000000 ] - [ 0.0003721900000000, 0.0002616400000000, 0.0006623300000000 ] - [ 0.0005110700000000, 0.0005110300000000, 0.0006664000000000 ] - [ 0.0002185600000000, -0.0002338000000000, 0.0003939900000000 ] - [ 0.0009854900000000, -0.0009304700000000, 0.0010131200000000 ] - [ -0.0005241600000000, -0.0003726700000000, -0.0007398600000000 ] - [ -0.0001980300000000, -0.0007780900000000, -0.0011177800000000 ] - [ -0.0004094800000000, -0.0000023200000000, 0.0002156500000000 ] - [ 0.0001399100000000, 0.0004770600000000, 0.0008087100000000 ] - [ 0.0005530500000000, 0.0003369900000000, -0.0009051200000000 ] - [ -0.0004035600000000, 0.0007185800000000, -0.0017328100000000 ] - [ 0.0006721900000000, 0.0003614800000000, 0.0008865900000000 ] - [ -0.0047065600000000, -0.0000284100000000, 0.0015161600000000 ] - [ 0.0009167200000000, 0.0006087700000000, -0.0009728200000000 ] - [ -0.0004087100000000, -0.0007542600000000, 0.0002280600000000 ] - [ 0.0000317900000000, 0.0010460400000000, -0.0004647200000000 ] - [ -0.0019570900000000, 0.0010790900000000, -0.0007785100000000 ] - [ 0.0002398900000000, 0.0016176700000000, 0.0017773700000000 ] - [ 0.0006507500000000, -0.0002111700000000, 0.0012126800000000 ] - [ 0.0087438600000000, -0.0037320800000000, -0.0024783400000000 ] - [ 0.0000066900000000, -0.0012404200000000, 0.0012636100000000 ] - [ -0.0022181800000000, -0.0019174500000000, -0.0015436400000000 ] - [ -0.0007563800000000, -0.0008528900000000, -0.0008588900000000 ] - [ -0.0004087800000000, 0.0008554100000000, 0.0002251800000000 ] - [ 0.0009010800000000, 0.0022118200000000, -0.0009778600000000 ] - [ -0.0046796000000000, -0.0016318600000000, 0.0014997400000000 ] - [ 0.0006726900000000, -0.0012448300000000, 0.0008808000000000 ] - [ -0.0012380000000000, 0.0008407100000000, 0.0003096900000000 ] - [ 0.0074231800000000, -0.0013152600000000, -0.0032316600000000 ] - [ 0.0004906400000000, 0.0012283400000000, 0.0000863600000000 ] - [ -0.0009714400000000, 0.0001718900000000, -0.0005839700000000 ] - [ -0.0007116500000000, -0.0009919600000000, 0.0001682300000000 ] - [ 0.0012727500000000, -0.0010304800000000, 0.0004844500000000 ] - [ -0.0006047700000000, -0.0022797500000000, 0.0002651400000000 ] - [ -0.0009916700000000, -0.0004589700000000, 0.0008191900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002094100000000, 0.0000601500000000, 0.0012945000000000 ] - [ -0.0002988900000000, -0.0004586200000000, 0.0000732600000000 ] - [ -0.0004966900000000, -0.0007861200000000, 0.0008012400000000 ] - [ 0.0103293400000000, 0.0112737200000000, -0.0109559000000000 ] - [ -0.0081435800000000, 0.0060882500000000, 0.0100458200000000 ] - [ 0.0007686000000000, 0.0000632700000000, -0.0010315000000000 ] - [ 0.0001844300000000, 0.0006464200000000, -0.0004351200000000 ] - [ -0.0005043200000000, 0.0001427300000000, 0.0009487000000000 ] - [ -0.0009946800000000, -0.0065564300000000, 0.0088601000000000 ] - [ -0.0004903700000000, -0.0007357900000000, 0.0010255200000000 ] - [ 0.0006812700000000, -0.0015870900000000, -0.0022267900000000 ] - [ 0.0004025700000000, 0.0001820200000000, 0.0006348400000000 ] - [ 0.0105024700000000, 0.0001161800000000, 0.0029559800000000 ] - [ -0.0000087900000000, 0.0002369100000000, 0.0001674000000000 ] - [ 0.0007408400000000, 0.0000056800000000, 0.0008458600000000 ] - [ 0.0006373100000000, -0.0001904900000000, -0.0000305200000000 ] - [ 0.0005786000000000, 0.0013655300000000, -0.0000890500000000 ] - [ 0.0003371600000000, 0.0001971500000000, -0.0000935700000000 ] - [ 0.0061509900000000, 0.0129430900000000, 0.0012244300000000 ] - [ -0.0003716800000000, 0.0002441800000000, 0.0002891800000000 ] - [ -0.0004764500000000, -0.0004881200000000, 0.0010455000000000 ] - [ 0.0008755400000000, -0.0024221200000000, -0.0001954200000000 ] - [ 0.0007384000000000, 0.0001165400000000, 0.0005603100000000 ] - [ -0.0001433900000000, -0.0011646300000000, -0.0004635900000000 ] - [ 0.0003380900000000, 0.0007596900000000, -0.0008534900000000 ] - [ 0.0005469900000000, 0.0004576500000000, -0.0002670000000000 ] - [ -0.0010807400000000, 0.0018491100000000, -0.0001371200000000 ] - [ -0.0012342000000000, 0.0007426300000000, 0.0006553100000000 ] - [ -0.0009458200000000, -0.0006851100000000, 0.0006932400000000 ] - [ -0.0118295100000000, -0.0035584900000000, 0.0025276900000000 ] - [ 0.0010503900000000, -0.0008811500000000, -0.0003765600000000 ] - [ 0.0002243400000000, -0.0004138000000000, -0.0004497400000000 ] - [ 0.0060330400000000, -0.1022778700000000, -0.0496769900000000 ] - [ -0.0001254100000000, -0.0001519800000000, 0.0001745000000000 ] - [ 0.0000087600000000, 0.0025062600000000, -0.0009458800000000 ] - [ 0.0000103500000000, 0.0025015300000000, -0.0009464100000000 ] - [ -0.0010580900000000, 0.0007689400000000, -0.0012145800000000 ] - [ 0.0001558900000000, -0.0005756200000000, 0.0004329400000000 ] - [ -0.0005430600000000, 0.0000976900000000, 0.0008200700000000 ] - [ -0.0001662100000000, -0.0011085600000000, -0.0007520700000000 ] - [ 0.0003237100000000, -0.0004398400000000, 0.0007880700000000 ] - [ -0.0043066600000000, 0.0072978500000000, -0.0065413300000000 ] - [ 0.0000263900000000, 0.0002961500000000, 0.0000923800000000 ] - [ -0.0005011400000000, -0.0000548400000000, -0.0007940400000000 ] - [ -0.0005012200000000, 0.0009148000000000, 0.0015696100000000 ] - [ -0.0000362800000000, 0.0019424700000000, 0.0002909600000000 ] - [ 0.0006925700000000, 0.0006547700000000, -0.0002440700000000 ] - [ 0.0004134300000000, 0.0003882400000000, -0.0006107300000000 ] - [ 0.0001027500000000, -0.0005431900000000, -0.0003623200000000 ] - [ -0.0087360800000000, 0.0054326500000000, 0.0106346900000000 ] - [ 0.0001611200000000, -0.0004639300000000, 0.0002784300000000 ] - [ 0.0008486900000000, 0.0000397200000000, -0.0011026800000000 ] - [ 0.0003646300000000, 0.0001530400000000, -0.0005942400000000 ] - [ 0.0004522300000000, 0.0006727500000000, 0.0006296400000000 ] - [ 0.0095354100000000, 0.0117380500000000, -0.0101644000000000 ] - [ -0.0011576900000000, -0.0001740200000000, 0.0014642600000000 ] - [ -0.0003695600000000, 0.0003232700000000, 0.0000100400000000 ] - [ -0.0000924100000000, 0.0005899300000000, 0.0003702800000000 ] - [ 0.0007421200000000, 0.0018800000000000, -0.0003258700000000 ] - [ 0.0002824000000000, 0.0008459800000000, 0.0009427800000000 ] - [ 0.0006331500000000, 0.0004214300000000, -0.0000315800000000 ] - [ 0.0007367300000000, 0.0006154300000000, 0.0008406800000000 ] - [ -0.0000102100000000, -0.0003720900000000, 0.0001665200000000 ] - [ 0.0104379700000000, -0.0004485500000000, 0.0029564300000000 ] - [ 0.0017041400000000, -0.0023585600000000, -0.0005268900000000 ] - [ 0.0003444100000000, -0.0004293400000000, 0.0007188500000000 ] - [ -0.0009657100000000, -0.0011107400000000, -0.0001379600000000 ] - [ -0.0000852900000000, 0.0001710200000000, 0.0008874700000000 ] - [ -0.0004890400000000, 0.0001512200000000, 0.0002318600000000 ] - [ -0.0002545600000000, 0.0013272400000000, 0.0002356000000000 ] - [ 0.0004539000000000, 0.0001968700000000, -0.0000372500000000 ] - [ 0.0069389600000000, 0.0128283100000000, 0.0009014000000000 ] - [ -0.0114622100000000, -0.0031895200000000, 0.0015510900000000 ] - [ -0.0005548000000000, -0.0002431200000000, -0.0002519000000000 ] - [ -0.0001664400000000, 0.0000275100000000, 0.0004948300000000 ] - [ 0.0006586600000000, -0.0004392200000000, 0.0005753200000000 ] - [ 0.0001540700000000, 0.0000146100000000, 0.0006793400000000 ] - [ -0.0000661600000000, 0.0003131000000000, 0.0000937600000000 ] - [ -0.0008452300000000, 0.0003003000000000, -0.0002910200000000 ] - [ -0.0006819200000000, 0.0013993900000000, -0.0010878100000000 ] - [ -0.0000219000000000, 0.0005176500000000, 0.0000946800000000 ] - [ -0.0000395100000000, 0.0009801400000000, 0.0007047300000000 ] - [ 0.0000895500000000, -0.0011472000000000, 0.0006183000000000 ] - [ 0.0000918000000000, -0.0011464900000000, 0.0006211300000000 ] - [ -0.0049851400000000, 0.0080537600000000, -0.0075756900000000 ] - [ -0.0003820700000000, 0.0003442500000000, -0.0002886900000000 ] - [ 0.0002073300000000, 0.0007398100000000, 0.0002882800000000 ] - [ 0.0007330200000000, 0.0010819100000000, 0.0011702700000000 ] - [ 0.0008604300000000, -0.0013552100000000, 0.0015059500000000 ] - [ -0.0003553500000000, -0.0000085300000000, -0.0001407000000000 ] - [ -0.0008677500000000, -0.0018841300000000, -0.0018298200000000 ] - [ -0.0012436600000000, -0.0006752600000000, -0.0002476900000000 ] - [ -0.0003813700000000, 0.0002487800000000, 0.0012574100000000 ] - [ -0.0000944800000000, -0.0015156300000000, -0.0016006000000000 ] - [ 0.0002936900000000, -0.0006674200000000, 0.0003975300000000 ] - [ -0.0002155800000000, -0.0064106400000000, 0.0082376000000000 ] - [ 0.0001062000000000, 0.0051244400000000, -0.0045528400000000 ] - [ 0.0049782800000000, 0.0057731100000000, 0.0000068600000000 ] - [ -0.0010627700000000, -0.0124090600000000, 0.0031939300000000 ] - [ 0.0002874400000000, -0.0021730900000000, -0.0012063200000000 ] - [ -0.0018450500000000, -0.0000887300000000, -0.0033254600000000 ] - [ -0.0004385300000000, 0.0004388300000000, 0.0008655000000000 ] - [ 0.0043656500000000, -0.0017529200000000, -0.0049167500000000 ] - [ -0.0041385300000000, -0.0034212100000000, 0.0078685600000000 ] - [ -0.0019622100000000, 0.0319302500000000, 0.0195180300000000 ] - [ 0.0013348400000000, -0.0001418100000000, -0.0006417700000000 ] - [ -0.0062280200000000, -0.0007291900000000, -0.0010506900000000 ] - [ -0.0008536100000000, 0.0000708300000000, -0.0012097300000000 ] - [ 0.0002880900000000, -0.0005601300000000, -0.0012041100000000 ] - [ -0.0010324300000000, -0.0107808800000000, 0.0032177800000000 ] - [ 0.0049448500000000, 0.0041714200000000, 0.0000286600000000 ] - [ 0.0001123500000000, 0.0035076600000000, -0.0045761600000000 ] - [ 0.0000877600000000, 0.0019304100000000, -0.0015874900000000 ] - [ -0.0028877900000000, 0.0317070000000000, 0.0169761000000000 ] - [ 0.0003970800000000, 0.0021363800000000, -0.0002521000000000 ] - [ -0.0049814300000000, 0.0013230600000000, -0.0001122500000000 ] - [ 0.0008051500000000, -0.0016522600000000, 0.0018181600000000 ] - [ -0.0005926800000000, -0.0021772700000000, -0.0023648400000000 ] - [ -0.0053688400000000, -0.0055396300000000, 0.0068995000000000 ] - [ 0.0030963100000000, -0.0038354700000000, -0.0058405600000000 ]- atom: 33 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ -0.0001511700000000, -0.0001227200000000, 0.0007338100000000 ] - [ -0.0003367000000000, -0.0003865400000000, 0.0001731100000000 ] - [ -0.0004162100000000, -0.0006709600000000, 0.0006903000000000 ] - [ 0.0025228600000000, -0.0032309100000000, -0.0050337200000000 ] - [ -0.0037360400000000, 0.0029860900000000, 0.0048035900000000 ] - [ 0.0000551700000000, 0.0003326700000000, -0.0000710400000000 ] - [ -0.0001699500000000, 0.0004749900000000, -0.0001966700000000 ] - [ -0.0004163600000000, 0.0001684800000000, 0.0008756500000000 ] - [ -0.0006786700000000, -0.0019567100000000, 0.0083120600000000 ] - [ -0.0006267700000000, -0.0005614200000000, 0.0011142700000000 ] - [ 0.0002688300000000, -0.0011042900000000, -0.0019406300000000 ] - [ 0.0004049300000000, 0.0003731000000000, 0.0008013300000000 ] - [ 0.0058997600000000, 0.0001046000000000, 0.0005314800000000 ] - [ -0.0001179400000000, 0.0002766200000000, 0.0001557100000000 ] - [ 0.0006315800000000, -0.0000982500000000, 0.0005796900000000 ] - [ -0.0004575400000000, -0.0003512500000000, -0.0001951500000000 ] - [ 0.0005716600000000, 0.0005620400000000, -0.0002277200000000 ] - [ 0.0004032400000000, 0.0000466100000000, -0.0000706100000000 ] - [ 0.0038187400000000, 0.0081140700000000, 0.0008620400000000 ] - [ -0.0005298800000000, 0.0000069400000000, 0.0003012200000000 ] - [ -0.0006782800000000, 0.0000794000000000, 0.0009002300000000 ] - [ -0.0005569900000000, -0.0012541200000000, 0.0002002600000000 ] - [ 0.0009617200000000, 0.0005356100000000, 0.0005236100000000 ] - [ -0.0003168200000000, -0.0010222300000000, -0.0004381300000000 ] - [ 0.0002726800000000, 0.0004925100000000, -0.0008129600000000 ] - [ 0.0004150500000000, 0.0003356300000000, -0.0002950500000000 ] - [ 0.0001437000000000, 0.0005510300000000, 0.0001657900000000 ] - [ -0.0010319100000000, 0.0005790300000000, 0.0006820700000000 ] - [ -0.0009728400000000, -0.0005677800000000, 0.0008130400000000 ] - [ -0.0101273000000000, 0.0005163100000000, 0.0028489800000000 ] - [ 0.0012452100000000, -0.0007571800000000, -0.0002071300000000 ] - [ -0.0004696600000000, -0.0001132700000000, -0.0004070000000000 ] - [ 0.0189214800000000, -0.0436686200000000, -0.0416239000000000 ] - [ -0.0001869000000000, 0.0002147800000000, 0.0003839100000000 ] - [ -0.0000865000000000, 0.0007713500000000, -0.0001581200000000 ] - [ -0.0000869200000000, 0.0007674800000000, -0.0001559800000000 ] - [ -0.0011586100000000, 0.0010970400000000, -0.0014025900000000 ] - [ 0.0001797100000000, -0.0005036800000000, 0.0004653000000000 ] - [ -0.0002122200000000, 0.0005460500000000, 0.0010315400000000 ] - [ 0.0000724600000000, -0.0004124400000000, 0.0005039700000000 ] - [ 0.0003427000000000, -0.0005655900000000, 0.0008802900000000 ] - [ -0.0020878100000000, 0.0037332200000000, -0.0042266800000000 ] - [ -0.0002254800000000, -0.0000749900000000, -0.0002428500000000 ] - [ -0.0002628600000000, -0.0003242800000000, -0.0006450200000000 ] - [ -0.0004882700000000, 0.0006222300000000, 0.0012941900000000 ] - [ -0.0002633200000000, 0.0002385300000000, -0.0005619200000000 ] - [ 0.0006318900000000, 0.0002893600000000, -0.0002234900000000 ] - [ 0.0003297700000000, 0.0001807400000000, -0.0004215000000000 ] - [ -0.0005946200000000, -0.0002762600000000, 0.0005986800000000 ] - [ -0.0044007300000000, 0.0023903400000000, 0.0054916900000000 ] - [ 0.0002362800000000, -0.0004381000000000, 0.0002020000000000 ] - [ 0.0004833400000000, -0.0001313200000000, -0.0008711200000000 ] - [ 0.0003153600000000, 0.0002205800000000, -0.0005002500000000 ] - [ 0.0005007000000000, 0.0004847500000000, 0.0000626900000000 ] - [ 0.0018785700000000, -0.0026290800000000, -0.0043700000000000 ] - [ -0.0010690400000000, -0.0000648800000000, 0.0013641700000000 ] - [ -0.0004469900000000, 0.0001126600000000, 0.0001913500000000 ] - [ -0.0001449800000000, 0.0002204100000000, 0.0003909000000000 ] - [ 0.0005143800000000, 0.0001730000000000, -0.0011746800000000 ] - [ 0.0002887500000000, 0.0005533700000000, 0.0006798700000000 ] - [ -0.0004556000000000, 0.0002486400000000, -0.0001948500000000 ] - [ 0.0006299700000000, 0.0005008500000000, 0.0005791200000000 ] - [ -0.0001199900000000, -0.0003228800000000, 0.0001553200000000 ] - [ 0.0059002800000000, -0.0004806300000000, 0.0005433600000000 ] - [ 0.0002746100000000, -0.0012188500000000, -0.0001236300000000 ] - [ 0.0001522200000000, 0.0001188100000000, 0.0005755300000000 ] - [ -0.0011471100000000, -0.0009832800000000, -0.0001158000000000 ] - [ 0.0001308400000000, 0.0005746200000000, 0.0008445700000000 ] - [ -0.0004255200000000, 0.0000048400000000, 0.0002520000000000 ] - [ -0.0002563000000000, 0.0005214100000000, 0.0000957600000000 ] - [ 0.0002980400000000, -0.0000366400000000, -0.0000219900000000 ] - [ 0.0046402700000000, 0.0080520700000000, 0.0005315300000000 ] - [ -0.0098449800000000, 0.0010205700000000, 0.0019168500000000 ] - [ -0.0005759300000000, -0.0001100800000000, -0.0001441400000000 ] - [ -0.0008700900000000, 0.0003463200000000, 0.0005506400000000 ] - [ 0.0008459700000000, -0.0002976200000000, 0.0007514600000000 ] - [ 0.0000186200000000, -0.0001220100000000, 0.0006616600000000 ] - [ -0.0001222600000000, 0.0000355400000000, 0.0001436300000000 ] - [ -0.0006365600000000, 0.0001213900000000, -0.0002748600000000 ] - [ 0.0005412100000000, 0.0000910100000000, -0.0007904400000000 ] - [ -0.0000609600000000, 0.0000891900000000, -0.0001023500000000 ] - [ 0.0000027500000000, 0.0005917200000000, 0.0004922400000000 ] - [ 0.0001105800000000, -0.0004461800000000, 0.0002309100000000 ] - [ 0.0001112500000000, -0.0004472200000000, 0.0002327200000000 ] - [ -0.0027810900000000, 0.0045311900000000, -0.0052880600000000 ] - [ -0.0003557800000000, 0.0002329200000000, -0.0001911800000000 ] - [ 0.0004355400000000, 0.0004758200000000, 0.0004264900000000 ] - [ 0.0004746500000000, 0.0007262000000000, 0.0008308300000000 ] - [ 0.0008800000000000, -0.0013060800000000, 0.0015395200000000 ] - [ -0.0004571100000000, 0.0002952700000000, -0.0003272400000000 ] - [ -0.0006283400000000, -0.0012177500000000, -0.0005728700000000 ] - [ -0.0009108400000000, -0.0002556200000000, -0.0000432800000000 ] - [ -0.0003719500000000, 0.0004399600000000, 0.0014124500000000 ] - [ -0.0005058800000000, -0.0010385000000000, -0.0013312800000000 ] - [ 0.0001497700000000, -0.0004936300000000, 0.0005009900000000 ] - [ 0.0000942900000000, -0.0018944300000000, 0.0076213700000000 ] - [ -0.0001409600000000, 0.0032511000000000, -0.0055598300000000 ] - [ 0.0060387700000000, 0.0031069800000000, -0.0003499300000000 ] - [ -0.0016832000000000, -0.0060762600000000, 0.0027907000000000 ] - [ 0.0004511200000000, -0.0013553500000000, -0.0011053000000000 ] - [ -0.0018753500000000, 0.0003411500000000, -0.0025939800000000 ] - [ 0.0004429900000000, 0.0008207100000000, 0.0008135900000000 ] - [ 0.0029251800000000, -0.0008160100000000, -0.0032614400000000 ] - [ 0.0003889700000000, 0.0018157400000000, 0.0020982800000000 ] - [ -0.0060389100000000, 0.0128682900000000, 0.0173979300000000 ] - [ 0.0018360200000000, -0.0005018600000000, -0.0012333200000000 ] - [ -0.0030188200000000, -0.0007933300000000, 0.0002139400000000 ] - [ -0.0012969100000000, -0.0004961600000000, -0.0013861900000000 ] - [ 0.0004538700000000, 0.0002201100000000, -0.0011024000000000 ] - [ -0.0016846400000000, -0.0044991500000000, 0.0027905200000000 ] - [ 0.0060581900000000, 0.0015438400000000, -0.0003491200000000 ] - [ -0.0001384500000000, 0.0016641200000000, -0.0055457100000000 ] - [ 0.0006145100000000, 0.0015829800000000, -0.0021704900000000 ] - [ -0.0072906600000000, 0.0143916500000000, 0.0162718800000000 ] - [ -0.0000721800000000, 0.0015858900000000, -0.0004417900000000 ] - [ -0.0018104100000000, 0.0012869200000000, 0.0011478200000000 ] - [ 0.0016658800000000, -0.0012568200000000, 0.0017521600000000 ] - [ -0.0006505200000000, -0.0017356300000000, -0.0016570100000000 ] - [ -0.0008479700000000, -0.0002713700000000, 0.0011785700000000 ] - [ 0.0017046800000000, -0.0028892600000000, -0.0042007700000000 ]- atom: 37 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ 0.0002835500000000, -0.0005465600000000, -0.0003952000000000 ] - [ -0.0039464600000000, 0.0018390200000000, 0.0032523800000000 ] - [ -0.0001941600000000, -0.0005038800000000, 0.0006407100000000 ] - [ 0.0014987500000000, 0.0001815800000000, -0.0014860400000000 ] - [ 0.0008072600000000, 0.0006111400000000, 0.0002073100000000 ] - [ 0.0003713800000000, 0.0004912800000000, 0.0002110100000000 ] - [ 0.0117799100000000, -0.0014443900000000, -0.0049333700000000 ] - [ -0.0004536800000000, 0.0002330800000000, 0.0005536500000000 ] - [ 0.0000882000000000, -0.0003061700000000, 0.0009877500000000 ] - [ -0.0002735500000000, -0.0001065600000000, 0.0011887300000000 ] - [ 0.0009274100000000, 0.0005405200000000, -0.0006154200000000 ] - [ 0.0003871100000000, 0.0002638000000000, 0.0002116600000000 ] - [ 0.0019162200000000, 0.0003134900000000, 0.0002514000000000 ] - [ -0.0001068900000000, 0.0003930100000000, 0.0003310300000000 ] - [ 0.0007120100000000, -0.0002320700000000, 0.0002981600000000 ] - [ 0.0050380500000000, -0.0003801700000000, 0.0009667800000000 ] - [ 0.0014987000000000, -0.0008884000000000, -0.0005581500000000 ] - [ 0.0001130900000000, 0.0002210900000000, 0.0001424400000000 ] - [ 0.0003927100000000, 0.0009338300000000, 0.0002272700000000 ] - [ -0.0003347000000000, 0.0001814200000000, 0.0005779100000000 ] - [ -0.0000495100000000, -0.0002526700000000, 0.0005621500000000 ] - [ 0.0002952700000000, -0.0000566100000000, 0.0003372500000000 ] - [ 0.0007294300000000, 0.0002776700000000, -0.0000368000000000 ] - [ 0.0055598000000000, 0.0050383400000000, 0.0039538700000000 ] - [ 0.0004011200000000, -0.0000180700000000, -0.0007307200000000 ] - [ -0.0002203500000000, 0.0000433700000000, -0.0003293600000000 ] - [ 0.0006042400000000, 0.0000088700000000, 0.0003695100000000 ] - [ 0.0000439200000000, 0.0000088000000000, 0.0007072900000000 ] - [ -0.0001121000000000, -0.0002910300000000, 0.0007150100000000 ] - [ 0.0009447100000000, 0.0001569100000000, 0.0002772000000000 ] - [ 0.0006479900000000, -0.0003377600000000, -0.0004980000000000 ] - [ -0.0011158000000000, 0.0004347800000000, -0.0003805500000000 ] - [ 0.0006308000000000, -0.0007083800000000, -0.0005403200000000 ] - [ -0.0001334500000000, 0.0005058800000000, 0.0005562300000000 ] - [ 0.0000197600000000, 0.0001477300000000, 0.0001214600000000 ] - [ 0.0001584000000000, -0.0003779100000000, 0.0002694700000000 ] - [ -0.0397524400000000, 0.0210556400000000, -0.0183120100000000 ] - [ -0.0002724100000000, 0.0003664500000000, -0.0004835000000000 ] - [ 0.0015043900000000, 0.0026143200000000, 0.0046710900000000 ] - [ 0.0006974400000000, 0.0007120300000000, 0.0008287600000000 ] - [ 0.0003383300000000, -0.0004604000000000, 0.0007407500000000 ] - [ 0.0010264100000000, 0.0006733200000000, -0.0002310300000000 ] - [ -0.0007161400000000, -0.0008862100000000, -0.0013630100000000 ] - [ -0.0007182400000000, -0.0005298800000000, -0.0010211700000000 ] - [ -0.0004917800000000, 0.0005745100000000, 0.0013543600000000 ] - [ 0.0000819100000000, -0.0002622400000000, -0.0001231800000000 ] - [ 0.0005929200000000, 0.0000382100000000, -0.0004448900000000 ] - [ -0.0004575100000000, -0.0039300400000000, 0.0053814200000000 ] - [ -0.0004859900000000, -0.0004148600000000, 0.0007031000000000 ] - [ 0.0000161400000000, -0.0004725100000000, 0.0000549600000000 ] - [ 0.0004079000000000, -0.0003077800000000, -0.0003438900000000 ] - [ -0.0002981000000000, -0.0009649600000000, -0.0002396800000000 ] - [ 0.0002134000000000, 0.0001580800000000, -0.0004625600000000 ] - [ 0.0004429800000000, 0.0001852100000000, -0.0006044100000000 ] - [ 0.0001812900000000, 0.0002168700000000, -0.0001113200000000 ] - [ -0.0006514900000000, 0.0001025600000000, 0.0008784500000000 ] - [ -0.0005403100000000, -0.0001963300000000, 0.0000249000000000 ] - [ -0.0003770100000000, 0.0000172400000000, 0.0001072100000000 ] - [ 0.0004175700000000, -0.0000338800000000, -0.0007326700000000 ] - [ 0.0003948100000000, -0.0000127700000000, -0.0001227700000000 ] - [ -0.0009055300000000, 0.0000050200000000, -0.0002438000000000 ] - [ 0.0002517300000000, 0.0002920500000000, 0.0000512600000000 ] - [ -0.0005056600000000, -0.0003603400000000, 0.0000292100000000 ] - [ 0.0002694800000000, -0.0005704000000000, -0.0002573100000000 ] - [ 0.0025567900000000, -0.0033076300000000, 0.0001312800000000 ] - [ 0.0005281600000000, -0.0000636900000000, -0.0001092700000000 ] - [ -0.0037216100000000, -0.0039454000000000, -0.0008159500000000 ] - [ -0.0003102300000000, 0.0001005800000000, 0.0001658900000000 ] - [ -0.0004087000000000, -0.0001115900000000, 0.0001432900000000 ] - [ -0.0005470100000000, -0.0001513500000000, 0.0000610300000000 ] - [ 0.0001069200000000, -0.0004243200000000, -0.0001361100000000 ] - [ 0.0005511900000000, -0.0000392300000000, -0.0002616200000000 ] - [ 0.0076989600000000, -0.0007672300000000, 0.0010598300000000 ] - [ 0.0003607800000000, 0.0003079000000000, -0.0003778600000000 ] - [ -0.0029538100000000, 0.0033475400000000, -0.0022526100000000 ] - [ -0.0002576800000000, 0.0002889500000000, 0.0003733000000000 ] - [ -0.0001089700000000, -0.0002396000000000, 0.0004382500000000 ] - [ -0.0044694500000000, 0.0011053000000000, -0.0014867300000000 ] - [ -0.0006669100000000, 0.0001730600000000, -0.0001763900000000 ] - [ 0.0010716700000000, -0.0004250200000000, -0.0006781000000000 ] - [ 0.0001236700000000, -0.0046312600000000, -0.0029112800000000 ] - [ 0.0000275200000000, -0.0000290500000000, 0.0000123200000000 ] - [ 0.0001565700000000, 0.0008917100000000, -0.0005806300000000 ] - [ -0.0001723700000000, 0.0005145400000000, -0.0004679700000000 ] - [ -0.0000555200000000, 0.0001710300000000, -0.0004486800000000 ] - [ -0.0001054900000000, -0.0002013300000000, 0.0000894400000000 ] - [ 0.0004119300000000, 0.0002887100000000, 0.0004423300000000 ] - [ -0.0000963600000000, -0.0002412200000000, 0.0002371600000000 ] - [ 0.0005045600000000, -0.0006332000000000, 0.0007974800000000 ] - [ -0.0000396900000000, 0.0000908500000000, 0.0000075300000000 ] - [ -0.0000873200000000, -0.0003500300000000, -0.0002271200000000 ] - [ -0.0000862800000000, 0.0000719800000000, -0.0000826500000000 ] - [ -0.0003730600000000, 0.0000866300000000, 0.0003689800000000 ] - [ -0.0008905200000000, -0.0043005700000000, -0.0033977000000000 ] - [ -0.0000925700000000, -0.0020506800000000, 0.0040732200000000 ] - [ 0.0005699700000000, 0.0001606600000000, -0.0005788800000000 ] - [ -0.0010572300000000, 0.0011009600000000, -0.0013279300000000 ] - [ -0.0022502500000000, -0.0036445000000000, -0.0008811300000000 ] - [ -0.0020798300000000, -0.0001287700000000, 0.0006677500000000 ] - [ 0.0007018600000000, 0.0005233600000000, -0.0030331100000000 ] - [ -0.0015719300000000, 0.0010271900000000, -0.0004750000000000 ] - [ 0.0185081700000000, -0.0080578800000000, 0.0094586600000000 ] - [ -0.0000641300000000, -0.0010113900000000, -0.0030077200000000 ] - [ -0.0034218000000000, 0.0010032600000000, 0.0001082100000000 ] - [ -0.0064057100000000, -0.0025338100000000, 0.0007402600000000 ] - [ 0.0008964300000000, -0.0014741600000000, -0.0017622600000000 ] - [ -0.0048190400000000, -0.0037962000000000, 0.0051218300000000 ] - [ 0.0011557100000000, -0.0020120900000000, -0.0014207400000000 ] - [ 0.0009121000000000, 0.0012501500000000, 0.0002384000000000 ] - [ 0.0001571800000000, -0.0003599700000000, 0.0019047000000000 ] - [ 0.0103578400000000, -0.0005616400000000, 0.0004808000000000 ] - [ -0.0005337300000000, -0.0010985100000000, -0.0000514000000000 ] - [ 0.0001598100000000, 0.0023399900000000, -0.0029189800000000 ] - [ -0.0025404700000000, 0.0015960500000000, 0.0005485000000000 ] - [ 0.0005850000000000, 0.0008492500000000, 0.0007522800000000 ] - [ 0.0022138800000000, 0.0030312500000000, 0.0032192300000000 ] - [ 0.0025470000000000, 0.0030167100000000, 0.0024252700000000 ] - [ 0.0004479300000000, -0.0007904000000000, 0.0004591700000000 ] - [ -0.0014524000000000, 0.0006876600000000, -0.0006527700000000 ] - [ -0.0012448000000000, -0.0006274800000000, -0.0011477700000000 ]- atom: 37 displacement: [ -0.0099999951722121, 0.0000000000000000, 0.0000098262777344 ] forces: - [ -0.0009488200000000, -0.0000617700000000, 0.0010656900000000 ] - [ 0.0032919700000000, -0.0024584600000000, -0.0025818000000000 ] - [ 0.0008597600000000, -0.0001045800000000, -0.0013105000000000 ] - [ -0.0008329400000000, -0.0007896100000000, 0.0008170800000000 ] - [ -0.0001465800000000, 0.0000015200000000, -0.0008673200000000 ] - [ 0.0002940100000000, 0.0001178200000000, -0.0008803900000000 ] - [ -0.0127198700000000, 0.0021540100000000, 0.0056805900000000 ] - [ -0.0002104500000000, 0.0003760600000000, 0.0001138200000000 ] - [ -0.0008705300000000, 0.0002367700000000, -0.0003589300000000 ] - [ -0.0005094900000000, 0.0000407900000000, -0.0005700900000000 ] - [ -0.0001422100000000, -0.0006096800000000, -0.0000052000000000 ] - [ 0.0003969000000000, -0.0003301100000000, -0.0008348500000000 ] - [ -0.0019149400000000, 0.0002959500000000, -0.0002504700000000 ] - [ 0.0001078500000000, 0.0002169100000000, -0.0003314400000000 ] - [ -0.0007138300000000, -0.0003773800000000, -0.0002977600000000 ] - [ -0.0050282700000000, -0.0002301200000000, -0.0009643900000000 ] - [ -0.0006798000000000, 0.0009425000000000, 0.0002368500000000 ] - [ 0.0007129700000000, -0.0001729600000000, -0.0004685700000000 ] - [ -0.0012165200000000, -0.0008813600000000, 0.0001000900000000 ] - [ -0.0004901400000000, -0.0001327200000000, -0.0002528400000000 ] - [ -0.0007773800000000, 0.0002050100000000, -0.0002363100000000 ] - [ -0.0011215300000000, 0.0000078500000000, -0.0000116800000000 ] - [ 0.0000954100000000, -0.0003270300000000, -0.0002887300000000 ] - [ -0.0047898400000000, -0.0051323600000000, -0.0043454700000000 ] - [ -0.0000048000000000, 0.0004635600000000, -0.0002148100000000 ] - [ 0.0006151200000000, 0.0004000300000000, -0.0006167900000000 ] - [ -0.0010021600000000, 0.0004367800000000, 0.0005777200000000 ] - [ -0.0004373400000000, 0.0004355100000000, 0.0002383400000000 ] - [ -0.0002840100000000, -0.0001519300000000, 0.0002302800000000 ] - [ -0.0013399300000000, -0.0006005900000000, 0.0006693900000000 ] - [ -0.0002541500000000, -0.0001057700000000, -0.0004475500000000 ] - [ 0.0015161100000000, -0.0008798900000000, -0.0005647000000000 ] - [ -0.0006289800000000, 0.0007040900000000, 0.0005381300000000 ] - [ 0.0001343400000000, -0.0005084500000000, -0.0005592300000000 ] - [ -0.0000199700000000, -0.0001455500000000, -0.0001219800000000 ] - [ -0.0001580900000000, 0.0003801800000000, -0.0002706700000000 ] - [ 0.0394687900000000, -0.0208101600000000, 0.0176056200000000 ] - [ -0.0004330700000000, 0.0004167800000000, -0.0005925800000000 ] - [ -0.0008149500000000, -0.0018454100000000, -0.0036016400000000 ] - [ 0.0000079800000000, 0.0000702900000000, 0.0002459800000000 ] - [ 0.0003676400000000, -0.0003214900000000, 0.0003341000000000 ] - [ -0.0003168600000000, -0.0014494600000000, 0.0013040700000000 ] - [ 0.0000148100000000, 0.0001042300000000, 0.0002897300000000 ] - [ 0.0000120600000000, -0.0002529200000000, -0.0000561000000000 ] - [ -0.0002910400000000, -0.0005093600000000, -0.0007341200000000 ] - [ -0.0008656300000000, 0.0003298700000000, 0.0007466500000000 ] - [ 0.0001900600000000, 0.0000284600000000, -0.0001756900000000 ] - [ 0.0012382200000000, 0.0040118000000000, -0.0060257600000000 ] - [ -0.0001783900000000, -0.0001930700000000, -0.0000370800000000 ] - [ -0.0006803300000000, -0.0001367600000000, 0.0006122300000000 ] - [ 0.0002571200000000, -0.0003007300000000, -0.0003235300000000 ] - [ 0.0009644400000000, 0.0003585300000000, -0.0004263600000000 ] - [ 0.0004535300000000, 0.0004523300000000, -0.0002053100000000 ] - [ 0.0002203800000000, 0.0004249900000000, -0.0000604600000000 ] - [ -0.0008494100000000, 0.0003911200000000, 0.0007824800000000 ] - [ -0.0000105100000000, 0.0005077200000000, -0.0002142800000000 ] - [ -0.0002409700000000, 0.0001306600000000, 0.0005976700000000 ] - [ -0.0004057800000000, -0.0000824600000000, 0.0005146700000000 ] - [ 0.0003649700000000, -0.0000286700000000, 0.0001138600000000 ] - [ 0.0003890100000000, -0.0000535100000000, -0.0005012900000000 ] - [ 0.0009074100000000, 0.0006065300000000, 0.0002444500000000 ] - [ -0.0002522200000000, 0.0003179700000000, -0.0000516400000000 ] - [ 0.0005093100000000, -0.0002484000000000, -0.0000294800000000 ] - [ -0.0002731300000000, -0.0000390800000000, 0.0002581600000000 ] - [ -0.0017589900000000, 0.0033986600000000, -0.0004580700000000 ] - [ 0.0002972800000000, 0.0001125100000000, -0.0002170300000000 ] - [ 0.0029071700000000, 0.0040089100000000, 0.0011424800000000 ] - [ -0.0005151100000000, -0.0000521100000000, 0.0001602100000000 ] - [ -0.0004154200000000, 0.0000631600000000, 0.0001829500000000 ] - [ -0.0002793300000000, 0.0001059900000000, 0.0002654700000000 ] - [ 0.0007199600000000, 0.0003777000000000, -0.0001901000000000 ] - [ 0.0002740100000000, -0.0000087900000000, -0.0000639800000000 ] - [ -0.0072303400000000, 0.0011575500000000, -0.0019603400000000 ] - [ 0.0000332400000000, 0.0001349500000000, -0.0005687300000000 ] - [ 0.0025830200000000, -0.0029277300000000, 0.0032319100000000 ] - [ -0.0001359700000000, 0.0001546700000000, 0.0005728900000000 ] - [ -0.0002828600000000, -0.0002022900000000, 0.0005079600000000 ] - [ 0.0040733200000000, -0.0015375600000000, 0.0024338200000000 ] - [ 0.0010618300000000, -0.0006174300000000, -0.0007718100000000 ] - [ -0.0006790800000000, -0.0000171800000000, -0.0002683700000000 ] - [ -0.0001237000000000, 0.0046463400000000, 0.0029233500000000 ] - [ -0.0000272200000000, 0.0000298700000000, -0.0000118100000000 ] - [ -0.0001551000000000, -0.0008954400000000, 0.0005830900000000 ] - [ 0.0001721700000000, -0.0005165400000000, 0.0004705200000000 ] - [ -0.0006506500000000, 0.0006127700000000, -0.0006273500000000 ] - [ -0.0006013200000000, 0.0009870300000000, -0.0011682100000000 ] - [ 0.0002951500000000, 0.0004963300000000, 0.0006354600000000 ] - [ 0.0008043200000000, 0.0010271800000000, 0.0008409700000000 ] - [ 0.0002013000000000, -0.0001492100000000, 0.0002784900000000 ] - [ 0.0007490200000000, -0.0008760400000000, 0.0010724400000000 ] - [ -0.0006206000000000, -0.0004344300000000, -0.0008506800000000 ] - [ -0.0006198400000000, -0.0008567100000000, -0.0009948400000000 ] - [ -0.0004096100000000, -0.0000209900000000, 0.0002528600000000 ] - [ 0.0000877000000000, 0.0043831900000000, 0.0040382500000000 ] - [ 0.0008831300000000, 0.0021308800000000, -0.0047246000000000 ] - [ 0.0002130800000000, -0.0000945000000000, -0.0000438400000000 ] - [ 0.0010638500000000, 0.0005137500000000, 0.0013268300000000 ] - [ 0.0022520900000000, 0.0052759100000000, 0.0008817100000000 ] - [ 0.0020845900000000, -0.0014912800000000, -0.0006710900000000 ] - [ -0.0007021700000000, -0.0021391900000000, 0.0030418900000000 ] - [ 0.0003286000000000, 0.0010512900000000, -0.0004771200000000 ] - [ -0.0199178300000000, 0.0105203400000000, -0.0108082300000000 ] - [ 0.0013215300000000, 0.0030945400000000, 0.0039620000000000 ] - [ 0.0046715000000000, 0.0010736400000000, 0.0008485100000000 ] - [ 0.0076282800000000, 0.0004504200000000, 0.0002022200000000 ] - [ 0.0003470900000000, -0.0006022800000000, 0.0027216100000000 ] - [ 0.0035696800000000, 0.0017495600000000, -0.0061082900000000 ] - [ -0.0023971300000000, -0.0000620600000000, 0.0004718000000000 ] - [ -0.0009175200000000, 0.0003607200000000, -0.0002359000000000 ] - [ -0.0001523400000000, 0.0019602500000000, -0.0019008700000000 ] - [ -0.0103877700000000, -0.0010052100000000, -0.0005255500000000 ] - [ 0.0005337900000000, -0.0005109100000000, 0.0000544100000000 ] - [ -0.0014060600000000, -0.0002705800000000, 0.0019842200000000 ] - [ 0.0013001100000000, 0.0004860600000000, -0.0014986500000000 ] - [ 0.0006549900000000, 0.0012296400000000, 0.0001984000000000 ] - [ -0.0009664800000000, -0.0009641500000000, -0.0022840800000000 ] - [ -0.0013126200000000, -0.0051133500000000, -0.0014826000000000 ] - [ 0.0007987400000000, -0.0012893900000000, 0.0004920600000000 ] - [ 0.0002194100000000, -0.0027810900000000, -0.0002990500000000 ] - [ -0.0000002000000000, -0.0014521800000000, 0.0002025300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003852400000000, -0.0003985600000000, 0.0003690100000000 ] - [ 0.0036767300000000, -0.0040811700000000, -0.0054165100000000 ] - [ 0.0007257300000000, -0.0002706700000000, -0.0013562800000000 ] - [ -0.0005264100000000, -0.0009624800000000, 0.0009120500000000 ] - [ -0.0000044300000000, -0.0001801800000000, -0.0003289700000000 ] - [ 0.0004214700000000, -0.0001212400000000, -0.0011989100000000 ] - [ -0.0098614800000000, -0.0028046400000000, 0.0071438900000000 ] - [ 0.0001216500000000, 0.0005176900000000, -0.0004180100000000 ] - [ -0.0008850300000000, -0.0001087100000000, -0.0000015600000000 ] - [ -0.0004588900000000, -0.0002222100000000, 0.0000229700000000 ] - [ 0.0006946700000000, -0.0005127500000000, 0.0004162700000000 ] - [ 0.0003971300000000, -0.0007182500000000, -0.0013912800000000 ] - [ -0.0006671300000000, 0.0002279100000000, 0.0000067900000000 ] - [ -0.0004994600000000, 0.0000169400000000, -0.0006342600000000 ] - [ -0.0006317500000000, -0.0003954000000000, -0.0002790500000000 ] - [ -0.0088584700000000, -0.0001564700000000, -0.0014607400000000 ] - [ -0.0001250600000000, 0.0000347300000000, 0.0003224100000000 ] - [ 0.0005779100000000, -0.0000118400000000, -0.0008720800000000 ] - [ -0.0008182800000000, -0.0006632900000000, 0.0002972900000000 ] - [ -0.0007322100000000, -0.0004098000000000, -0.0004906900000000 ] - [ -0.0008118800000000, -0.0000854600000000, -0.0002589800000000 ] - [ -0.0004781500000000, -0.0008629200000000, 0.0001945700000000 ] - [ 0.0001129000000000, -0.0004400600000000, -0.0003745700000000 ] - [ -0.0008510100000000, -0.0073742400000000, 0.0006679900000000 ] - [ 0.0001024100000000, 0.0006766900000000, -0.0000909000000000 ] - [ 0.0007482600000000, 0.0005662700000000, -0.0007422300000000 ] - [ -0.0010859600000000, 0.0006180400000000, 0.0006665300000000 ] - [ -0.0007703100000000, 0.0006778700000000, 0.0001579500000000 ] - [ -0.0007925700000000, -0.0002368700000000, 0.0000700500000000 ] - [ -0.0006900800000000, -0.0003891100000000, 0.0006660900000000 ] - [ -0.0000102200000000, -0.0001460000000000, -0.0005278100000000 ] - [ 0.0013851100000000, -0.0005045900000000, -0.0001133600000000 ] - [ -0.0005364000000000, 0.0003824100000000, 0.0004717300000000 ] - [ 0.0001562700000000, -0.0009620100000000, -0.0010044400000000 ] - [ 0.0001280700000000, 0.0003396100000000, 0.0000010500000000 ] - [ -0.0001209900000000, 0.0006887500000000, -0.0004908500000000 ] - [ 0.0205701100000000, -0.0564497600000000, 0.0367715700000000 ] - [ -0.0003781400000000, 0.0004151500000000, -0.0007413000000000 ] - [ -0.0018829600000000, -0.0064921200000000, -0.0040038400000000 ] - [ 0.0000311700000000, -0.0002156000000000, 0.0000288600000000 ] - [ 0.0002826700000000, -0.0003230300000000, 0.0001745300000000 ] - [ 0.0014113300000000, -0.0019630100000000, 0.0018838300000000 ] - [ -0.0002138400000000, -0.0007879900000000, -0.0002233100000000 ] - [ 0.0001408200000000, -0.0007890500000000, -0.0011954300000000 ] - [ -0.0003140200000000, -0.0005805100000000, -0.0009935100000000 ] - [ -0.0008478100000000, 0.0005072000000000, 0.0011185500000000 ] - [ 0.0002810800000000, 0.0000303900000000, -0.0001973400000000 ] - [ 0.0014040000000000, 0.0055539800000000, -0.0080271400000000 ] - [ -0.0004626000000000, 0.0002619900000000, 0.0000577300000000 ] - [ -0.0005633100000000, -0.0000341900000000, 0.0005858800000000 ] - [ 0.0005247100000000, -0.0001163100000000, -0.0006973000000000 ] - [ 0.0010069500000000, 0.0011856100000000, -0.0002382400000000 ] - [ 0.0006255400000000, 0.0008547600000000, -0.0002413300000000 ] - [ -0.0000356400000000, 0.0006434100000000, 0.0002236800000000 ] - [ -0.0011760600000000, 0.0005730900000000, 0.0011220900000000 ] - [ 0.0002728500000000, 0.0007326200000000, -0.0006817100000000 ] - [ -0.0004160700000000, 0.0004086300000000, 0.0007381300000000 ] - [ -0.0002568200000000, 0.0006025300000000, -0.0005380000000000 ] - [ 0.0007362300000000, 0.0014276200000000, 0.0014677200000000 ] - [ 0.0004051000000000, -0.0000674800000000, -0.0006915500000000 ] - [ 0.0008082400000000, 0.0015201900000000, 0.0004584400000000 ] - [ -0.0000887800000000, 0.0003813100000000, -0.0001162300000000 ] - [ 0.0008388300000000, -0.0000330600000000, -0.0002382500000000 ] - [ -0.0008034300000000, 0.0001472100000000, 0.0004186800000000 ] - [ -0.0053321900000000, 0.0091107200000000, -0.0005940700000000 ] - [ 0.0003879400000000, 0.0000953100000000, -0.0002515400000000 ] - [ 0.0046223500000000, 0.0079553300000000, 0.0012956000000000 ] - [ -0.0004543300000000, -0.0000047800000000, 0.0001148600000000 ] - [ -0.0004581000000000, 0.0002965100000000, 0.0001377600000000 ] - [ -0.0008348100000000, 0.0023293700000000, -0.0000632500000000 ] - [ 0.0008624500000000, 0.0008169100000000, -0.0001800700000000 ] - [ 0.0010124500000000, 0.0012867200000000, 0.0000782500000000 ] - [ -0.0088884100000000, -0.0027686300000000, 0.0006490200000000 ] - [ 0.0001379900000000, 0.0000885600000000, -0.0006784700000000 ] - [ 0.0096629800000000, -0.0028747300000000, -0.0031733000000000 ] - [ 0.0003251900000000, -0.0001334900000000, 0.0003958000000000 ] - [ -0.0001389200000000, -0.0001989100000000, 0.0004068200000000 ] - [ 0.0090854200000000, 0.0074447600000000, -0.0049123000000000 ] - [ 0.0007996700000000, -0.0006064600000000, -0.0005141700000000 ] - [ 0.0004623700000000, -0.0002839900000000, -0.0005606900000000 ] - [ -0.0013242400000000, 0.0076806700000000, 0.0041512500000000 ] - [ 0.0000384900000000, -0.0000481400000000, -0.0001783000000000 ] - [ 0.0003835100000000, -0.0002848800000000, 0.0000973200000000 ] - [ -0.0000180300000000, -0.0014905700000000, 0.0009951900000000 ] - [ -0.0005729800000000, 0.0006939900000000, -0.0005267900000000 ] - [ -0.0009467700000000, 0.0016155000000000, -0.0017384700000000 ] - [ 0.0004563100000000, 0.0007492100000000, 0.0008029800000000 ] - [ 0.0009866800000000, 0.0017186100000000, 0.0011364300000000 ] - [ 0.0001107000000000, 0.0000098900000000, 0.0000698100000000 ] - [ 0.0008338800000000, -0.0002971100000000, 0.0010828100000000 ] - [ -0.0008156200000000, -0.0003908100000000, -0.0009760500000000 ] - [ -0.0003941900000000, -0.0003893200000000, -0.0006236000000000 ] - [ -0.0003073700000000, -0.0001731300000000, -0.0001361300000000 ] - [ -0.0028722500000000, 0.0102131200000000, 0.0090553800000000 ] - [ 0.0015519600000000, 0.0046458100000000, -0.0098247900000000 ] - [ 0.0002672400000000, -0.0001666300000000, -0.0000225900000000 ] - [ 0.0015073200000000, 0.0009619200000000, 0.0018458800000000 ] - [ -0.0002858300000000, 0.0035872000000000, -0.0011762100000000 ] - [ 0.0014038200000000, -0.0017513700000000, -0.0012824100000000 ] - [ -0.0002389100000000, -0.0035609800000000, 0.0048481100000000 ] - [ -0.0003957000000000, 0.0013161500000000, 0.0003315000000000 ] - [ -0.0039010200000000, 0.0148391400000000, -0.0066145300000000 ] - [ 0.0016822900000000, 0.0039439600000000, 0.0030278500000000 ] - [ 0.0045401800000000, 0.0020467000000000, 0.0010500500000000 ] - [ 0.0051560000000000, 0.0024513500000000, -0.0013765800000000 ] - [ 0.0008027600000000, 0.0004524200000000, 0.0032709500000000 ] - [ -0.0020045800000000, 0.0048486800000000, -0.0049719700000000 ] - [ -0.0028095200000000, 0.0019390000000000, 0.0031879900000000 ] - [ -0.0005165300000000, 0.0004656500000000, -0.0000780600000000 ] - [ -0.0066696300000000, -0.0023658800000000, 0.0010285000000000 ] - [ -0.0074253300000000, 0.0237914700000000, -0.0160483500000000 ] - [ -0.0000417500000000, -0.0000878200000000, 0.0006797800000000 ] - [ -0.0011683000000000, -0.0021439500000000, 0.0044651300000000 ] - [ 0.0009787000000000, -0.0001837300000000, -0.0018810900000000 ] - [ -0.0003594200000000, 0.0003434200000000, 0.0010701300000000 ] - [ 0.0004334000000000, -0.0046408900000000, -0.0057138400000000 ] - [ -0.0014053800000000, -0.0108458700000000, -0.0029128700000000 ] - [ 0.0005412300000000, -0.0020384200000000, 0.0013583000000000 ] - [ 0.0012754300000000, -0.0069515400000000, -0.0013701100000000 ] - [ -0.0002756300000000, -0.0021776400000000, 0.0005867400000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002751600000000, -0.0002117600000000, 0.0002946300000000 ] - [ -0.0043212900000000, 0.0034445500000000, 0.0061080900000000 ] - [ -0.0000623400000000, -0.0003374100000000, 0.0006890000000000 ] - [ 0.0011884600000000, 0.0003530800000000, -0.0015785300000000 ] - [ 0.0006670000000000, 0.0007888400000000, -0.0003426800000000 ] - [ 0.0002412700000000, 0.0007290000000000, 0.0005321200000000 ] - [ 0.0092094800000000, 0.0033674000000000, -0.0064614600000000 ] - [ -0.0007862900000000, 0.0000888000000000, 0.0010878800000000 ] - [ 0.0001039000000000, 0.0000454600000000, 0.0006203300000000 ] - [ -0.0003222000000000, 0.0001549300000000, 0.0006061000000000 ] - [ 0.0000933200000000, 0.0004509000000000, -0.0010402600000000 ] - [ 0.0003858400000000, 0.0006551800000000, 0.0007734700000000 ] - [ 0.0006707700000000, 0.0003813400000000, -0.0000070300000000 ] - [ 0.0005030700000000, 0.0005923700000000, 0.0006374300000000 ] - [ 0.0006330600000000, -0.0002146700000000, 0.0002792000000000 ] - [ 0.0088293100000000, -0.0004498400000000, 0.0014629900000000 ] - [ 0.0009550000000000, 0.0000067700000000, -0.0006493100000000 ] - [ 0.0002492400000000, 0.0000536200000000, 0.0005484300000000 ] - [ -0.0000073800000000, 0.0007089300000000, 0.0000276200000000 ] - [ -0.0000928500000000, 0.0004557100000000, 0.0008158000000000 ] - [ -0.0000125800000000, 0.0000398900000000, 0.0005845100000000 ] - [ -0.0003414000000000, 0.0008109000000000, 0.0001328500000000 ] - [ 0.0007133300000000, 0.0003937700000000, 0.0000492900000000 ] - [ 0.0017177900000000, 0.0073278500000000, -0.0009574700000000 ] - [ 0.0002848200000000, -0.0002358100000000, -0.0008550100000000 ] - [ -0.0003536800000000, -0.0001231800000000, -0.0002045400000000 ] - [ 0.0006983700000000, -0.0001764300000000, 0.0002794900000000 ] - [ 0.0003758500000000, -0.0002333000000000, 0.0007888200000000 ] - [ 0.0004046500000000, -0.0002059400000000, 0.0008781600000000 ] - [ 0.0003020200000000, -0.0000525700000000, 0.0002798700000000 ] - [ 0.0004045000000000, -0.0002986600000000, -0.0004192800000000 ] - [ -0.0010005300000000, 0.0000675800000000, -0.0008327100000000 ] - [ 0.0005361600000000, -0.0003793400000000, -0.0004709700000000 ] - [ -0.0001571600000000, 0.0009674200000000, 0.0010094500000000 ] - [ -0.0001287400000000, -0.0003466400000000, 0.0000010500000000 ] - [ 0.0001203900000000, -0.0006904500000000, 0.0004915300000000 ] - [ -0.0213715600000000, 0.0580731100000000, -0.0383857300000000 ] - [ -0.0003274000000000, 0.0003686200000000, -0.0003344300000000 ] - [ 0.0025860700000000, 0.0073311900000000, 0.0050773100000000 ] - [ 0.0006740300000000, 0.0009993500000000, 0.0010474300000000 ] - [ 0.0004223900000000, -0.0004614400000000, 0.0009008200000000 ] - [ -0.0007139200000000, 0.0011715900000000, -0.0008060100000000 ] - [ -0.0004914800000000, -0.0000010800000000, -0.0008585800000000 ] - [ -0.0008482400000000, -0.0000022700000000, 0.0001205600000000 ] - [ -0.0004683600000000, 0.0006446600000000, 0.0016151800000000 ] - [ 0.0000646900000000, -0.0004427600000000, -0.0004957300000000 ] - [ 0.0005019600000000, 0.0000342700000000, -0.0004250400000000 ] - [ -0.0006152400000000, -0.0054773200000000, 0.0073997400000000 ] - [ -0.0001992800000000, -0.0008744200000000, 0.0006111200000000 ] - [ -0.0000997300000000, -0.0005748600000000, 0.0000817200000000 ] - [ 0.0001384800000000, -0.0004927600000000, 0.0000303300000000 ] - [ -0.0003444600000000, -0.0017952500000000, -0.0004327100000000 ] - [ 0.0000326200000000, -0.0002452400000000, -0.0004223600000000 ] - [ 0.0007014600000000, -0.0000356400000000, -0.0008939600000000 ] - [ 0.0005181500000000, 0.0000355800000000, -0.0004594200000000 ] - [ -0.0009396700000000, -0.0001263300000000, 0.0013539700000000 ] - [ -0.0003675500000000, -0.0004807100000000, -0.0001113400000000 ] - [ -0.0005253700000000, -0.0006701300000000, 0.0011604100000000 ] - [ 0.0000478500000000, -0.0014991000000000, -0.0020938800000000 ] - [ 0.0003772400000000, 0.0000004900000000, 0.0000687000000000 ] - [ -0.0008078200000000, -0.0009150600000000, -0.0004583900000000 ] - [ 0.0000885800000000, 0.0002276700000000, 0.0001160100000000 ] - [ -0.0008451800000000, -0.0005771600000000, 0.0002388700000000 ] - [ 0.0008088600000000, -0.0007560300000000, -0.0004197600000000 ] - [ 0.0061852400000000, -0.0091110300000000, 0.0002634500000000 ] - [ 0.0004359500000000, -0.0000463600000000, -0.0000737100000000 ] - [ -0.0054710500000000, -0.0079440800000000, -0.0009750200000000 ] - [ -0.0003696000000000, 0.0000538800000000, 0.0002109900000000 ] - [ -0.0003663600000000, -0.0003466600000000, 0.0001881600000000 ] - [ 0.0000136400000000, -0.0023796800000000, 0.0003883100000000 ] - [ -0.0000412300000000, -0.0008717900000000, -0.0001457900000000 ] - [ -0.0001874800000000, -0.0013359100000000, -0.0004042200000000 ] - [ 0.0093148900000000, 0.0032564000000000, -0.0016270500000000 ] - [ 0.0002548300000000, 0.0003549100000000, -0.0002675700000000 ] - [ -0.0101010300000000, 0.0033696500000000, 0.0041188700000000 ] - [ -0.0007216100000000, 0.0005791500000000, 0.0005524000000000 ] - [ -0.0002549800000000, -0.0002461000000000, 0.0005394300000000 ] - [ -0.0093902200000000, -0.0078022000000000, 0.0057769000000000 ] - [ -0.0004070700000000, 0.0001601800000000, -0.0004343300000000 ] - [ -0.0000684900000000, -0.0001625100000000, -0.0003859200000000 ] - [ 0.0013167400000000, -0.0076720500000000, -0.0041527600000000 ] - [ -0.0000382100000000, 0.0000462100000000, 0.0001777000000000 ] - [ -0.0003823700000000, 0.0002912800000000, -0.0001015900000000 ] - [ 0.0000182800000000, 0.0015007600000000, -0.0009963700000000 ] - [ -0.0001315300000000, 0.0000888200000000, -0.0005487400000000 ] - [ 0.0002436300000000, -0.0008355000000000, 0.0006661600000000 ] - [ 0.0002483900000000, 0.0000333700000000, 0.0002718900000000 ] - [ -0.0002826500000000, -0.0009360600000000, -0.0000629100000000 ] - [ 0.0005956400000000, -0.0007946200000000, 0.0010069300000000 ] - [ -0.0001341000000000, -0.0004794700000000, -0.0000143000000000 ] - [ 0.0001138700000000, -0.0003920800000000, -0.0000967100000000 ] - [ -0.0003097000000000, -0.0003907100000000, -0.0004484900000000 ] - [ -0.0004757700000000, 0.0002397700000000, 0.0007599500000000 ] - [ 0.0021406300000000, -0.0102881800000000, -0.0085348700000000 ] - [ -0.0007811400000000, -0.0046139900000000, 0.0092706200000000 ] - [ 0.0005154600000000, 0.0002337200000000, -0.0006003400000000 ] - [ -0.0015159100000000, 0.0006451900000000, -0.0018501200000000 ] - [ 0.0002658600000000, -0.0020134000000000, 0.0011697500000000 ] - [ -0.0014051500000000, 0.0001462500000000, 0.0012826300000000 ] - [ 0.0002379800000000, 0.0019514600000000, -0.0048441500000000 ] - [ -0.0008529000000000, 0.0007608600000000, -0.0012847700000000 ] - [ 0.0021218800000000, -0.0122197700000000, 0.0049901500000000 ] - [ -0.0004336200000000, -0.0018680300000000, -0.0020660100000000 ] - [ -0.0032893200000000, 0.0000374500000000, -0.0000992800000000 ] - [ -0.0038999500000000, -0.0045367400000000, 0.0023400400000000 ] - [ 0.0004433800000000, -0.0025274000000000, -0.0023249800000000 ] - [ 0.0007236100000000, -0.0069349600000000, 0.0040503400000000 ] - [ 0.0015718100000000, -0.0040163400000000, -0.0041671600000000 ] - [ 0.0005190900000000, 0.0011597600000000, 0.0000808800000000 ] - [ 0.0066525700000000, 0.0040037900000000, -0.0010295000000000 ] - [ 0.0079231900000000, -0.0266807900000000, 0.0173310400000000 ] - [ 0.0000430300000000, -0.0015305000000000, -0.0006829000000000 ] - [ -0.0000739200000000, 0.0042320500000000, -0.0054447900000000 ] - [ -0.0022346500000000, 0.0022526000000000, 0.0009302300000000 ] - [ 0.0016119500000000, 0.0017278800000000, -0.0001173000000000 ] - [ 0.0008165200000000, 0.0067122200000000, 0.0067002200000000 ] - [ 0.0026751100000000, 0.0087845100000000, 0.0038646500000000 ] - [ 0.0007037000000000, -0.0000359800000000, -0.0004040400000000 ] - [ -0.0025406900000000, 0.0049023600000000, 0.0004143800000000 ] - [ -0.0009692700000000, 0.0001011500000000, -0.0015440900000000 ]- atom: 37 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ -0.0009446300000000, 0.0000151800000000, 0.0010762200000000 ] - [ -0.0010541500000000, -0.0001169000000000, 0.0057670800000000 ] - [ 0.0000956500000000, -0.0004261500000000, 0.0005040700000000 ] - [ 0.0004211600000000, -0.0000877000000000, -0.0008331600000000 ] - [ 0.0008481400000000, 0.0002659800000000, -0.0008249100000000 ] - [ 0.0002837700000000, 0.0004601200000000, 0.0000484000000000 ] - [ -0.0059102400000000, 0.0036821200000000, -0.0025406200000000 ] - [ -0.0009048200000000, -0.0000463800000000, 0.0012507300000000 ] - [ -0.0002980000000000, 0.0000818400000000, 0.0001625000000000 ] - [ -0.0002348200000000, -0.0000160200000000, 0.0005804000000000 ] - [ 0.0001161200000000, -0.0006592400000000, -0.0018059800000000 ] - [ 0.0003529500000000, 0.0005215800000000, 0.0007180000000000 ] - [ -0.0009794600000000, 0.0002659800000000, -0.0002951800000000 ] - [ 0.0008000300000000, 0.0004310700000000, 0.0006602600000000 ] - [ 0.0004333200000000, -0.0002559600000000, 0.0002051400000000 ] - [ 0.0039115500000000, -0.0003037500000000, 0.0005705700000000 ] - [ -0.0002393000000000, 0.0009642000000000, -0.0002454700000000 ] - [ 0.0005702500000000, -0.0004513500000000, 0.0004175300000000 ] - [ -0.0005498500000000, 0.0000069700000000, -0.0000414900000000 ] - [ -0.0001535700000000, 0.0002468600000000, 0.0005350300000000 ] - [ 0.0000155800000000, -0.0002703300000000, 0.0004653200000000 ] - [ -0.0002991500000000, 0.0002115400000000, 0.0000491200000000 ] - [ 0.0004268400000000, 0.0000413200000000, 0.0000092600000000 ] - [ 0.0032022200000000, 0.0028594600000000, -0.0003550500000000 ] - [ 0.0001639900000000, 0.0001867700000000, -0.0006851600000000 ] - [ -0.0000112000000000, 0.0000892000000000, -0.0002706300000000 ] - [ 0.0000239100000000, 0.0001264200000000, 0.0003717700000000 ] - [ 0.0001582300000000, 0.0000342300000000, 0.0006313800000000 ] - [ 0.0001769900000000, -0.0002068300000000, 0.0007139000000000 ] - [ -0.0001039300000000, -0.0001994200000000, 0.0003083300000000 ] - [ 0.0000249500000000, -0.0002225700000000, -0.0003822700000000 ] - [ 0.0004853600000000, -0.0000292700000000, -0.0005896600000000 ] - [ 0.0000108500000000, -0.0001312700000000, -0.0002689000000000 ] - [ -0.0000359600000000, 0.0004826800000000, 0.0005888400000000 ] - [ 0.0000895500000000, 0.0001191900000000, -0.0001079400000000 ] - [ 0.0000120000000000, -0.0002866800000000, 0.0002114600000000 ] - [ 0.0084414200000000, 0.0184734700000000, -0.0332223300000000 ] - [ -0.0003504300000000, 0.0002526200000000, -0.0002140200000000 ] - [ 0.0030182000000000, 0.0027528600000000, 0.0041993200000000 ] - [ 0.0003816500000000, 0.0006245700000000, 0.0007590700000000 ] - [ 0.0005216700000000, -0.0006526200000000, 0.0010686900000000 ] - [ -0.0006665600000000, 0.0000594500000000, -0.0003198600000000 ] - [ -0.0005226800000000, 0.0004244800000000, 0.0001719100000000 ] - [ -0.0007989000000000, -0.0005742500000000, -0.0000326000000000 ] - [ -0.0003786000000000, 0.0004903500000000, 0.0012752100000000 ] - [ -0.0003380000000000, -0.0002215600000000, -0.0002945200000000 ] - [ 0.0003244200000000, 0.0000419900000000, -0.0002400300000000 ] - [ 0.0001384500000000, -0.0016769500000000, 0.0023439300000000 ] - [ -0.0001873000000000, -0.0005258500000000, 0.0004159000000000 ] - [ -0.0003609600000000, -0.0003478700000000, 0.0003548600000000 ] - [ 0.0000113600000000, -0.0004888200000000, 0.0001328700000000 ] - [ 0.0007254400000000, -0.0003179000000000, -0.0011099200000000 ] - [ 0.0002234300000000, -0.0000040800000000, -0.0004233100000000 ] - [ 0.0001153900000000, 0.0004218000000000, -0.0000449500000000 ] - [ 0.0000879700000000, 0.0003451700000000, -0.0002779300000000 ] - [ -0.0006231300000000, 0.0000933500000000, 0.0009281300000000 ] - [ -0.0004115300000000, 0.0001947700000000, 0.0000991500000000 ] - [ -0.0005283100000000, -0.0004698500000000, 0.0009594500000000 ] - [ 0.0002910400000000, -0.0008731100000000, -0.0015753500000000 ] - [ 0.0003545900000000, 0.0001704400000000, 0.0002296300000000 ] - [ -0.0001173900000000, -0.0000353400000000, -0.0002950400000000 ] - [ -0.0000928000000000, 0.0002771300000000, 0.0000967000000000 ] - [ -0.0002446200000000, -0.0004767700000000, 0.0002187100000000 ] - [ -0.0003582800000000, -0.0002580400000000, -0.0001766800000000 ] - [ 0.0036948400000000, -0.0048589200000000, 0.0000402000000000 ] - [ 0.0003713900000000, 0.0000454700000000, -0.0000719900000000 ] - [ -0.0025264700000000, -0.0035188300000000, -0.0006987900000000 ] - [ -0.0004891400000000, 0.0000216400000000, 0.0002720500000000 ] - [ -0.0005048200000000, -0.0000078100000000, 0.0002273500000000 ] - [ -0.0003595100000000, -0.0008256600000000, 0.0002265300000000 ] - [ 0.0003808800000000, -0.0001020100000000, -0.0000472100000000 ] - [ -0.0000430000000000, -0.0007316500000000, -0.0003330200000000 ] - [ 0.0022109700000000, 0.0021607700000000, -0.0029878100000000 ] - [ 0.0001523300000000, 0.0002457600000000, -0.0002837400000000 ] - [ -0.0074298000000000, -0.0017987600000000, 0.0058104900000000 ] - [ -0.0009375900000000, 0.0005230000000000, 0.0007340500000000 ] - [ -0.0005127800000000, -0.0002667000000000, 0.0006809800000000 ] - [ -0.0037240000000000, -0.0057630700000000, 0.0029424600000000 ] - [ 0.0000974700000000, 0.0000674000000000, -0.0001049500000000 ] - [ -0.0003826100000000, -0.0001206400000000, -0.0003787100000000 ] - [ 0.0004089700000000, -0.0029698500000000, -0.0026886400000000 ] - [ -0.0000895800000000, 0.0002194000000000, 0.0002833600000000 ] - [ -0.0005588900000000, -0.0007602300000000, 0.0004987200000000 ] - [ -0.0000618900000000, 0.0007353200000000, 0.0001235500000000 ] - [ -0.0004519100000000, 0.0005405300000000, -0.0008223800000000 ] - [ 0.0000141000000000, -0.0002190000000000, 0.0001675200000000 ] - [ 0.0002361300000000, 0.0002483400000000, 0.0004093700000000 ] - [ 0.0003692000000000, 0.0002907000000000, 0.0006826500000000 ] - [ 0.0004689600000000, -0.0006368300000000, 0.0008939400000000 ] - [ 0.0001506200000000, -0.0002436200000000, -0.0000312100000000 ] - [ -0.0001376300000000, -0.0003562400000000, -0.0003475600000000 ] - [ -0.0002530700000000, -0.0003194800000000, -0.0004313400000000 ] - [ -0.0004867700000000, 0.0002296100000000, 0.0008302100000000 ] - [ -0.0004026400000000, 0.0021468900000000, -0.0029203700000000 ] - [ 0.0000134800000000, -0.0017206300000000, 0.0031800500000000 ] - [ 0.0003178000000000, 0.0001019600000000, -0.0003080600000000 ] - [ -0.0006002400000000, 0.0007997400000000, -0.0011405100000000 ] - [ -0.0013174600000000, -0.0005472300000000, 0.0016019400000000 ] - [ 0.0004109100000000, -0.0010161700000000, 0.0008695300000000 ] - [ -0.0004590600000000, 0.0003862700000000, -0.0026046800000000 ] - [ 0.0000090500000000, 0.0008950800000000, -0.0018260100000000 ] - [ -0.0072648100000000, 0.0001549100000000, 0.0082919900000000 ] - [ -0.0014063800000000, -0.0007397700000000, -0.0017866400000000 ] - [ -0.0002887100000000, 0.0007813700000000, 0.0006175300000000 ] - [ 0.0010541100000000, -0.0019235300000000, 0.0025140400000000 ] - [ -0.0000147200000000, -0.0013943200000000, -0.0016299800000000 ] - [ 0.0058939000000000, -0.0022226300000000, -0.0008950300000000 ] - [ 0.0012715500000000, -0.0021639200000000, -0.0050974000000000 ] - [ 0.0003962700000000, -0.0000204500000000, -0.0014146500000000 ] - [ 0.0040684800000000, 0.0034611600000000, -0.0004467400000000 ] - [ -0.0020217100000000, -0.0100936100000000, 0.0173118200000000 ] - [ 0.0005992300000000, -0.0010925800000000, -0.0009825800000000 ] - [ -0.0007770600000000, 0.0024061500000000, -0.0030747800000000 ] - [ -0.0002909200000000, 0.0012386000000000, 0.0003989700000000 ] - [ 0.0015201000000000, 0.0017606300000000, -0.0004532300000000 ] - [ 0.0005117900000000, 0.0004038200000000, 0.0010726200000000 ] - [ 0.0009442300000000, 0.0018564300000000, 0.0029556500000000 ] - [ 0.0010945700000000, -0.0007305000000000, -0.0007416100000000 ] - [ -0.0017721300000000, 0.0011051300000000, 0.0006129600000000 ] - [ -0.0006558800000000, -0.0007437500000000, -0.0013267900000000 ]- atom: 37 displacement: [ 0.0058932745627231, 0.0000000000000000, -0.0080789426862902 ] forces: - [ 0.0002851600000000, -0.0006214800000000, -0.0004037600000000 ] - [ 0.0003753300000000, -0.0004710600000000, -0.0051576100000000 ] - [ 0.0005618700000000, -0.0001809400000000, -0.0011751200000000 ] - [ 0.0002384500000000, -0.0005188000000000, 0.0001598200000000 ] - [ -0.0001910000000000, 0.0003428300000000, 0.0001531900000000 ] - [ 0.0003733700000000, 0.0001498400000000, -0.0007170100000000 ] - [ 0.0051500600000000, -0.0030212800000000, 0.0031836400000000 ] - [ 0.0002490100000000, 0.0006558000000000, -0.0005827900000000 ] - [ -0.0004812700000000, -0.0001494100000000, 0.0004544600000000 ] - [ -0.0005438100000000, -0.0000518600000000, 0.0000403700000000 ] - [ 0.0006642000000000, 0.0005901700000000, 0.0011802100000000 ] - [ 0.0004267200000000, -0.0005910300000000, -0.0013393300000000 ] - [ 0.0009767500000000, 0.0003374600000000, 0.0002931600000000 ] - [ -0.0008043200000000, 0.0001715900000000, -0.0006629900000000 ] - [ -0.0004333100000000, -0.0003469700000000, -0.0002054700000000 ] - [ -0.0038866700000000, -0.0002987200000000, -0.0005715200000000 ] - [ 0.0010637600000000, -0.0009152400000000, -0.0000797200000000 ] - [ 0.0002527500000000, 0.0005026000000000, -0.0007433100000000 ] - [ -0.0002758300000000, 0.0000388700000000, 0.0003650200000000 ] - [ -0.0006719000000000, -0.0001997100000000, -0.0002098900000000 ] - [ -0.0008415900000000, 0.0002259000000000, -0.0001415000000000 ] - [ -0.0005246200000000, -0.0002559000000000, 0.0002745300000000 ] - [ 0.0003989600000000, -0.0000861200000000, -0.0003336900000000 ] - [ -0.0023544000000000, -0.0028851800000000, 0.0000529600000000 ] - [ 0.0002330900000000, 0.0002649400000000, -0.0002699000000000 ] - [ 0.0004038400000000, 0.0003618600000000, -0.0006827900000000 ] - [ -0.0004192000000000, 0.0003259900000000, 0.0005810400000000 ] - [ -0.0005517700000000, 0.0004171400000000, 0.0003224300000000 ] - [ -0.0005728400000000, -0.0002445700000000, 0.0002386300000000 ] - [ -0.0002882100000000, -0.0002508000000000, 0.0006438500000000 ] - [ 0.0003692000000000, -0.0002292700000000, -0.0005712100000000 ] - [ -0.0000935500000000, -0.0004209100000000, -0.0003632300000000 ] - [ -0.0000105300000000, 0.0001306900000000, 0.0002680200000000 ] - [ 0.0000362600000000, -0.0004839100000000, -0.0005899700000000 ] - [ -0.0000896200000000, -0.0001170800000000, 0.0001062200000000 ] - [ -0.0000111400000000, 0.0002857800000000, -0.0002110600000000 ] - [ -0.0091634400000000, -0.0175171300000000, 0.0320257300000000 ] - [ -0.0003507000000000, 0.0005411600000000, -0.0008597900000000 ] - [ -0.0023015800000000, -0.0019593700000000, -0.0031149200000000 ] - [ 0.0003211200000000, 0.0001707500000000, 0.0003153100000000 ] - [ 0.0001794600000000, -0.0001394100000000, 0.0000048600000000 ] - [ 0.0013713400000000, -0.0008513300000000, 0.0013953600000000 ] - [ -0.0001789900000000, -0.0012124100000000, -0.0012435200000000 ] - [ 0.0000998100000000, -0.0002152400000000, -0.0010429400000000 ] - [ -0.0004009500000000, -0.0004214000000000, -0.0006560700000000 ] - [ -0.0004399800000000, 0.0002884500000000, 0.0009101600000000 ] - [ 0.0004547300000000, 0.0000266100000000, -0.0003787400000000 ] - [ 0.0006345400000000, 0.0017186300000000, -0.0029257400000000 ] - [ -0.0004702200000000, -0.0000817100000000, 0.0002539300000000 ] - [ -0.0002960700000000, -0.0002602700000000, 0.0003156400000000 ] - [ 0.0006463400000000, -0.0001186100000000, -0.0008042900000000 ] - [ -0.0000704500000000, -0.0002912600000000, 0.0004402100000000 ] - [ 0.0004357200000000, 0.0006102700000000, -0.0002505300000000 ] - [ 0.0005414500000000, 0.0001861200000000, -0.0006260200000000 ] - [ -0.0007463800000000, 0.0002620900000000, 0.0009490800000000 ] - [ -0.0000338200000000, 0.0005143100000000, -0.0002576800000000 ] - [ -0.0003669500000000, -0.0002608000000000, 0.0005147900000000 ] - [ -0.0002503100000000, 0.0004036500000000, -0.0003438100000000 ] - [ 0.0004877400000000, 0.0008079600000000, 0.0009598100000000 ] - [ 0.0004248200000000, -0.0002374800000000, -0.0008469300000000 ] - [ 0.0001158400000000, 0.0006386400000000, 0.0002938700000000 ] - [ 0.0000933800000000, 0.0003261400000000, -0.0000972600000000 ] - [ 0.0002460500000000, -0.0001271100000000, -0.0002185700000000 ] - [ 0.0003582700000000, -0.0003455900000000, 0.0001766500000000 ] - [ -0.0028705500000000, 0.0049030300000000, -0.0003588100000000 ] - [ 0.0004555700000000, -0.0000015500000000, -0.0002521000000000 ] - [ 0.0017046000000000, 0.0035662400000000, 0.0010245300000000 ] - [ -0.0003371900000000, 0.0000228900000000, 0.0000513900000000 ] - [ -0.0003213100000000, -0.0000367300000000, 0.0000960000000000 ] - [ -0.0004678700000000, 0.0007846400000000, 0.0000964000000000 ] - [ 0.0004462300000000, 0.0000584800000000, -0.0002771800000000 ] - [ 0.0008706200000000, 0.0006893200000000, 0.0000088700000000 ] - [ -0.0018214500000000, -0.0017118200000000, 0.0020425200000000 ] - [ 0.0002424200000000, 0.0002055100000000, -0.0006695500000000 ] - [ 0.0069179700000000, 0.0021667000000000, -0.0047257200000000 ] - [ 0.0005467800000000, -0.0000722700000000, 0.0002182400000000 ] - [ 0.0001186900000000, -0.0001835000000000, 0.0002719800000000 ] - [ 0.0033299200000000, 0.0053822000000000, -0.0020085900000000 ] - [ 0.0002968000000000, -0.0005179200000000, -0.0008488400000000 ] - [ 0.0007810300000000, -0.0003315600000000, -0.0005759000000000 ] - [ -0.0004053700000000, 0.0029581500000000, 0.0026804000000000 ] - [ 0.0000894600000000, -0.0002184400000000, -0.0002836900000000 ] - [ 0.0005544000000000, 0.0007557500000000, -0.0004967700000000 ] - [ 0.0000609300000000, -0.0007408600000000, -0.0001234000000000 ] - [ -0.0002491700000000, 0.0002528300000000, -0.0002521300000000 ] - [ -0.0007153100000000, 0.0010118900000000, -0.0012410900000000 ] - [ 0.0004652600000000, 0.0005449800000000, 0.0006633500000000 ] - [ 0.0003306100000000, 0.0005016000000000, 0.0003902900000000 ] - [ 0.0002321900000000, -0.0001561800000000, 0.0001792000000000 ] - [ 0.0005512800000000, -0.0005495000000000, 0.0011040900000000 ] - [ -0.0005646300000000, -0.0004380300000000, -0.0007277200000000 ] - [ -0.0004472900000000, -0.0004724900000000, -0.0006414400000000 ] - [ -0.0002928800000000, -0.0001626100000000, -0.0002129100000000 ] - [ -0.0003860000000000, -0.0020885700000000, 0.0035488800000000 ] - [ 0.0007679200000000, 0.0017999300000000, -0.0038248000000000 ] - [ 0.0004616400000000, -0.0000345800000000, -0.0003093800000000 ] - [ 0.0006015200000000, 0.0007997800000000, 0.0011438700000000 ] - [ 0.0013073400000000, 0.0021310600000000, -0.0016039000000000 ] - [ -0.0004119400000000, -0.0005820400000000, -0.0008683000000000 ] - [ 0.0004659000000000, -0.0019825300000000, 0.0025938400000000 ] - [ -0.0012445100000000, 0.0011800800000000, 0.0008793400000000 ] - [ 0.0061173100000000, 0.0018366500000000, -0.0091453200000000 ] - [ 0.0026407500000000, 0.0028114900000000, 0.0027340300000000 ] - [ 0.0015084800000000, 0.0012952200000000, 0.0003265500000000 ] - [ 0.0001793500000000, -0.0001500300000000, -0.0015710600000000 ] - [ 0.0012536300000000, -0.0006821700000000, 0.0025744100000000 ] - [ -0.0070966300000000, 0.0001298000000000, -0.0000426700000000 ] - [ -0.0025127600000000, 0.0000915500000000, 0.0041714700000000 ] - [ -0.0003980900000000, 0.0016113600000000, 0.0014136000000000 ] - [ -0.0040797000000000, -0.0018789800000000, 0.0004456600000000 ] - [ 0.0021481900000000, 0.0083681200000000, -0.0173254100000000 ] - [ -0.0006048400000000, -0.0005012600000000, 0.0009822100000000 ] - [ -0.0004577100000000, -0.0003312300000000, 0.0021318400000000 ] - [ -0.0009470100000000, 0.0008382200000000, -0.0013492200000000 ] - [ -0.0002869700000000, 0.0003213800000000, 0.0013997200000000 ] - [ 0.0007296100000000, 0.0016785200000000, -0.0001328700000000 ] - [ 0.0002892500000000, -0.0039252700000000, -0.0020042200000000 ] - [ 0.0001395100000000, -0.0013460400000000, 0.0016902000000000 ] - [ 0.0005410700000000, -0.0031859900000000, -0.0015622000000000 ] - [ -0.0005810100000000, -0.0013320800000000, 0.0003780900000000 ]- atom: 97 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ -0.0041965000000000, -0.0021482000000000, 0.0036164200000000 ] - [ -0.0002315200000000, -0.0001138100000000, 0.0007224600000000 ] - [ -0.0035526800000000, 0.0015127300000000, 0.0029490300000000 ] - [ 0.0004396800000000, -0.0004866900000000, 0.0000285500000000 ] - [ 0.0047509800000000, -0.0003685400000000, -0.0055409600000000 ] - [ -0.0015974200000000, 0.0012013800000000, 0.0015586100000000 ] - [ -0.0022555500000000, -0.0005974700000000, 0.0022420200000000 ] - [ 0.0041190200000000, 0.0009930600000000, -0.0048816100000000 ] - [ 0.0098680400000000, -0.0007203800000000, -0.0005705800000000 ] - [ -0.0011561500000000, -0.0008447900000000, 0.0024899300000000 ] - [ -0.0003794900000000, 0.0007780200000000, 0.0018877200000000 ] - [ 0.0106616900000000, 0.0006931900000000, -0.0011806900000000 ] - [ 0.0012554500000000, -0.0009095100000000, 0.0020951200000000 ] - [ 0.0012101600000000, 0.0015040200000000, 0.0020839500000000 ] - [ 0.0113339400000000, -0.0002991800000000, 0.0018620500000000 ] - [ -0.0009349100000000, -0.0002993400000000, 0.0001938900000000 ] - [ 0.0002384400000000, -0.0006154500000000, 0.0004922600000000 ] - [ 0.0018457300000000, -0.0006455400000000, 0.0001357100000000 ] - [ 0.0010334100000000, 0.0007081000000000, 0.0004614900000000 ] - [ -0.0005977200000000, 0.0006472400000000, 0.0008119100000000 ] - [ 0.0234012700000000, -0.0125900800000000, 0.0011289300000000 ] - [ -0.0009320900000000, 0.0002545000000000, 0.0004385700000000 ] - [ 0.0248398100000000, 0.0137321400000000, 0.0009308300000000 ] - [ -0.0001070300000000, -0.0002983400000000, 0.0001170000000000 ] - [ -0.0016820700000000, 0.0000066800000000, 0.0002934900000000 ] - [ 0.0056315500000000, 0.0019219400000000, -0.0010565300000000 ] - [ 0.0052581100000000, -0.0014800500000000, -0.0001082200000000 ] - [ -0.0020860300000000, 0.0004550400000000, 0.0012500700000000 ] - [ 0.0320133500000000, 0.0053288300000000, -0.0140020100000000 ] - [ -0.0007156300000000, -0.0002989000000000, 0.0009862800000000 ] - [ 0.0352145900000000, -0.0067870100000000, -0.0160098800000000 ] - [ -0.0003293300000000, -0.0001563200000000, 0.0000275400000000 ] - [ 0.0006740700000000, 0.0001066700000000, 0.0003136600000000 ] - [ -0.0046763400000000, 0.0049458800000000, 0.0040529000000000 ] - [ 0.0009050700000000, 0.0010463100000000, -0.0014228900000000 ] - [ -0.0004071000000000, -0.0002847500000000, 0.0002620200000000 ] - [ -0.0014085700000000, 0.0019051900000000, -0.0020457600000000 ] - [ -0.0025963400000000, 0.0001159800000000, -0.0038083100000000 ] - [ -0.0019071000000000, 0.0006670800000000, -0.0027319600000000 ] - [ -0.0007097300000000, -0.0011087800000000, -0.0009808700000000 ] - [ -0.0017331700000000, 0.0010009600000000, -0.0004740900000000 ] - [ 0.0010504500000000, -0.0006391500000000, 0.0004767000000000 ] - [ -0.0024306800000000, -0.0018051100000000, -0.0015445600000000 ] - [ 0.0003605600000000, -0.0001511200000000, -0.0005846300000000 ] - [ 0.0001501500000000, 0.0013468000000000, 0.0029320700000000 ] - [ -0.0004605000000000, 0.0005752900000000, 0.0015242900000000 ] - [ 0.0009331200000000, -0.0012745000000000, 0.0023145900000000 ] - [ 0.0003123600000000, -0.0005067700000000, 0.0009117700000000 ] - [ -0.0006593400000000, -0.0048027300000000, -0.0050156000000000 ] - [ -0.0007695400000000, -0.0001384800000000, 0.0004559000000000 ] - [ 0.0000261700000000, 0.0042389600000000, -0.0057518700000000 ] - [ -0.0001267300000000, -0.0004739500000000, -0.0002066300000000 ] - [ -0.0047848200000000, 0.0025970600000000, 0.0050295700000000 ] - [ 0.0031214500000000, -0.0008444000000000, -0.0033724900000000 ] - [ 0.0024724100000000, 0.0014512400000000, -0.0027160900000000 ] - [ -0.0054184300000000, -0.0019742600000000, 0.0056735300000000 ] - [ -0.0016198900000000, 0.0000699100000000, 0.0002940300000000 ] - [ 0.0001362100000000, 0.0015098400000000, -0.0023372900000000 ] - [ 0.0009110100000000, -0.0015837700000000, -0.0029583500000000 ] - [ -0.0008421000000000, -0.0001382800000000, -0.0003251200000000 ] - [ -0.0031238300000000, -0.0001117500000000, -0.0014510200000000 ] - [ -0.0030985400000000, 0.0007116000000000, -0.0014526400000000 ] - [ -0.0148994800000000, -0.0002973700000000, -0.0027952500000000 ] - [ 0.0010891900000000, -0.0002988200000000, -0.0003977300000000 ] - [ -0.0006078300000000, -0.0003980200000000, -0.0030008000000000 ] - [ -0.0019370100000000, 0.0021221300000000, -0.0009401300000000 ] - [ -0.0027679000000000, -0.0020793600000000, -0.0006090900000000 ] - [ -0.0014110800000000, 0.0004664200000000, -0.0026898200000000 ] - [ -0.0049890600000000, 0.0061890700000000, -0.0005830500000000 ] - [ 0.0000619600000000, -0.0003497800000000, -0.0001426800000000 ] - [ -0.0041499400000000, -0.0062011800000000, -0.0009023300000000 ] - [ 0.0008927400000000, 0.0003100100000000, -0.0004665900000000 ] - [ 0.0035041800000000, 0.0013575500000000, -0.0017810500000000 ] - [ -0.0051920900000000, -0.0011451100000000, -0.0001279500000000 ] - [ -0.0055924400000000, 0.0015979700000000, 0.0008401500000000 ] - [ 0.0031500100000000, -0.0009077000000000, -0.0008217700000000 ] - [ -0.0051727800000000, -0.0017767000000000, 0.0008945100000000 ] - [ 0.0002098100000000, -0.0000845000000000, 0.0001919300000000 ] - [ -0.0047948400000000, 0.0013237500000000, -0.0000618600000000 ] - [ 0.0006154600000000, -0.0003743700000000, -0.0007696500000000 ] - [ -0.0004098800000000, 0.0002908800000000, 0.0002672600000000 ] - [ 0.0009124600000000, -0.0010524200000000, -0.0014306000000000 ] - [ -0.0047039300000000, -0.0049756400000000, 0.0040815400000000 ] - [ 0.0006680200000000, -0.0001233800000000, 0.0003335500000000 ] - [ 0.0005687100000000, -0.0001154600000000, 0.0006245400000000 ] - [ -0.0001955900000000, -0.0062369300000000, 0.0046042400000000 ] - [ 0.0005097700000000, 0.0070861300000000, 0.0057113600000000 ] - [ 0.0012592600000000, 0.0009150900000000, 0.0016929700000000 ] - [ 0.0107052200000000, -0.0081203800000000, 0.0055578200000000 ] - [ -0.0001838100000000, -0.0004439900000000, 0.0008958600000000 ] - [ 0.0100456800000000, 0.0071842300000000, 0.0043721600000000 ] - [ -0.0008827500000000, -0.0003603200000000, -0.0001822000000000 ] - [ -0.0051328000000000, -0.0014859200000000, -0.0055924700000000 ] - [ -0.0003999800000000, -0.0008235200000000, -0.0016780800000000 ] - [ -0.0043175800000000, 0.0015497800000000, -0.0061554200000000 ] - [ 0.0003803200000000, 0.0008967700000000, -0.0023036900000000 ] - [ -0.2210970700000000, 0.0007686400000000, 0.0122027200000000 ] - [ 0.0027907900000000, 0.0007892200000000, -0.0037055500000000 ] - [ -0.0037459400000000, -0.0038664600000000, -0.0060305700000000 ] - [ -0.0036934700000000, 0.0022647800000000, -0.0060145300000000 ] - [ 0.0018516500000000, 0.0275581600000000, 0.0040979600000000 ] - [ 0.0016608100000000, 0.0006773000000000, -0.0016864900000000 ] - [ 0.0031422200000000, -0.0254248600000000, 0.0050073200000000 ] - [ 0.0028639900000000, 0.0013993900000000, -0.0007276500000000 ] - [ -0.0099974200000000, 0.0026414800000000, -0.0013138900000000 ] - [ 0.0109625500000000, -0.0057156800000000, -0.0075825300000000 ] - [ 0.0097315300000000, 0.0036816700000000, -0.0085714700000000 ] - [ -0.0111898700000000, -0.0048286400000000, -0.0023823800000000 ] - [ 0.0124290000000000, 0.0007770400000000, 0.0004673900000000 ] - [ -0.0021300100000000, 0.0007849900000000, 0.0032307700000000 ] - [ 0.0071769100000000, -0.0034832000000000, 0.0118589600000000 ] - [ 0.0071354600000000, 0.0019298800000000, 0.0119487400000000 ] - [ 0.0482542300000000, 0.0204612700000000, -0.0035412700000000 ] - [ -0.0034428800000000, -0.0000170500000000, 0.0009730200000000 ] - [ 0.0497462100000000, -0.0185606200000000, -0.0026341600000000 ] - [ -0.0021924000000000, 0.0021075500000000, 0.0018837600000000 ] - [ 0.0083603900000000, -0.0011008300000000, -0.0011916300000000 ] - [ -0.0040667000000000, -0.0108268800000000, 0.0147775600000000 ] - [ -0.0051425500000000, 0.0088099300000000, 0.0138810200000000 ] - [ 0.0071191900000000, -0.0009942600000000, -0.0020970400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0065417500000000, -0.0003222500000000, 0.0054726300000000 ] - [ 0.0013023500000000, -0.0012746700000000, -0.0021275300000000 ] - [ 0.0065417500000000, -0.0003222500000000, -0.0054726300000000 ] - [ -0.0013023500000000, -0.0012746700000000, 0.0021275300000000 ] - [ 0.0000009900000000, -0.0021934500000000, 0.0048932900000000 ] - [ 0.0007634000000000, -0.0001365400000000, -0.0009873200000000 ] - [ -0.0007634000000000, -0.0001365400000000, 0.0009873200000000 ] - [ -0.0000009900000000, -0.0021934500000000, -0.0048932900000000 ] - [ 0.0001534300000000, 0.0112063100000000, -0.0058028700000000 ] - [ -0.0001376300000000, 0.0009728500000000, -0.0006156300000000 ] - [ 0.0001376300000000, 0.0009728500000000, 0.0006156300000000 ] - [ -0.0001534300000000, 0.0112063100000000, 0.0058028700000000 ] - [ -0.0032405900000000, 0.0001438400000000, 0.0012146300000000 ] - [ 0.0032405900000000, 0.0001438400000000, -0.0012146300000000 ] - [ 0.0000000000000000, -0.0074908300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005006700000000, 0.0000000000000000 ] - [ 0.0009309200000000, -0.0020806900000000, 0.0005112600000000 ] - [ 0.0025141300000000, -0.0046357500000000, -0.0005210500000000 ] - [ -0.0025141300000000, -0.0046357500000000, 0.0005210500000000 ] - [ -0.0009309200000000, -0.0020806900000000, -0.0005112600000000 ] - [ -0.0217420300000000, 0.0288182300000000, -0.0020133500000000 ] - [ -0.0007101800000000, 0.0004380000000000, 0.0001965000000000 ] - [ 0.0217420300000000, 0.0288182300000000, 0.0020133500000000 ] - [ 0.0007101800000000, 0.0004380000000000, -0.0001965000000000 ] - [ 0.0001974200000000, -0.0002863200000000, -0.0007638300000000 ] - [ -0.0043659400000000, -0.0045890100000000, 0.0023932000000000 ] - [ 0.0043659400000000, -0.0045890100000000, -0.0023932000000000 ] - [ -0.0001974200000000, -0.0002863200000000, 0.0007638300000000 ] - [ 0.0059152500000000, 0.0107580600000000, -0.0033264800000000 ] - [ 0.0003858700000000, 0.0004036500000000, 0.0004623700000000 ] - [ -0.0059152500000000, 0.0107580600000000, 0.0033264800000000 ] - [ -0.0003858700000000, 0.0004036500000000, -0.0004623700000000 ] - [ -0.0004384800000000, 0.0043095200000000, 0.0027186100000000 ] - [ -0.0008340400000000, 0.0049810600000000, 0.0022828500000000 ] - [ -0.0014009200000000, -0.0115991600000000, 0.0055323600000000 ] - [ -0.0000499500000000, -0.0013632000000000, 0.0006686200000000 ] - [ -0.0000591700000000, 0.0005481300000000, -0.0003116800000000 ] - [ -0.0048286000000000, 0.0031978300000000, -0.0054531200000000 ] - [ 0.0048286000000000, 0.0031978300000000, 0.0054531200000000 ] - [ 0.0000591700000000, 0.0005481300000000, 0.0003116800000000 ] - [ 0.0010345700000000, -0.0013367800000000, 0.0007522100000000 ] - [ 0.0016838400000000, -0.0031407700000000, 0.0029629000000000 ] - [ -0.0010345700000000, -0.0013367800000000, -0.0007522100000000 ] - [ -0.0016838400000000, -0.0031407700000000, -0.0029629000000000 ] - [ 0.0001785500000000, -0.0054192900000000, -0.0047763600000000 ] - [ -0.0004164100000000, -0.0009222100000000, -0.0003156900000000 ] - [ -0.0001785500000000, -0.0054192900000000, 0.0047763600000000 ] - [ 0.0004164100000000, -0.0009222100000000, 0.0003156900000000 ] - [ -0.0060699400000000, -0.0012712200000000, 0.0008984300000000 ] - [ -0.0001969300000000, -0.0001997300000000, 0.0005965500000000 ] - [ 0.0060699400000000, -0.0012712200000000, -0.0008984300000000 ] - [ 0.0001969300000000, -0.0001997300000000, -0.0005965500000000 ] - [ 0.0016983900000000, -0.0002034300000000, -0.0021805500000000 ] - [ -0.0019121800000000, 0.0019522600000000, 0.0048491200000000 ] - [ 0.0019121800000000, 0.0019522600000000, -0.0048491200000000 ] - [ -0.0016983900000000, -0.0002034300000000, 0.0021805500000000 ] - [ -0.0004894200000000, -0.0012426500000000, 0.0011175000000000 ] - [ -0.0006697600000000, -0.0035786400000000, 0.0043988100000000 ] - [ 0.0006697600000000, -0.0035786400000000, -0.0043988100000000 ] - [ 0.0004894200000000, -0.0012426500000000, -0.0011175000000000 ] - [ -0.0043362800000000, -0.0002809100000000, -0.0012533100000000 ] - [ 0.0043362800000000, -0.0002809100000000, 0.0012533100000000 ] - [ 0.0000000000000000, 0.0003158600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002687400000000, 0.0000000000000000 ] - [ -0.0039419300000000, 0.0061005400000000, -0.0027478100000000 ] - [ 0.0000919400000000, 0.0015126800000000, 0.0000490900000000 ] - [ -0.0000919400000000, 0.0015126800000000, -0.0000490900000000 ] - [ 0.0039419300000000, 0.0061005400000000, 0.0027478100000000 ] - [ 0.0015869100000000, -0.0037281600000000, 0.0002946300000000 ] - [ -0.0003042900000000, -0.0006321500000000, 0.0004029700000000 ] - [ -0.0015869100000000, -0.0037281600000000, -0.0002946300000000 ] - [ 0.0003042900000000, -0.0006321500000000, -0.0004029700000000 ] - [ 0.0036164400000000, 0.0019113200000000, 0.0007439600000000 ] - [ 0.0006766700000000, 0.0010186100000000, -0.0005345600000000 ] - [ -0.0006766700000000, 0.0010186100000000, 0.0005345600000000 ] - [ -0.0036164400000000, 0.0019113200000000, -0.0007439600000000 ] - [ -0.0053578500000000, -0.0030377800000000, 0.0007036200000000 ] - [ -0.0007123100000000, -0.0009513100000000, 0.0004132800000000 ] - [ 0.0053578500000000, -0.0030377800000000, -0.0007036200000000 ] - [ 0.0007123100000000, -0.0009513100000000, -0.0004132800000000 ] - [ 0.0000499500000000, -0.0013632000000000, -0.0006686200000000 ] - [ 0.0014009200000000, -0.0115991600000000, -0.0055323600000000 ] - [ 0.0008340400000000, 0.0049810600000000, -0.0022828500000000 ] - [ 0.0004384800000000, 0.0043095200000000, -0.0027186100000000 ] - [ 0.0000911500000000, 0.0000398300000000, -0.0012089900000000 ] - [ -0.0015017400000000, -0.0028080600000000, 0.0019413300000000 ] - [ 0.0015017400000000, -0.0028080600000000, -0.0019413300000000 ] - [ -0.0000911500000000, 0.0000398300000000, 0.0012089900000000 ] - [ 0.0008266000000000, 0.0241419600000000, -0.0100480400000000 ] - [ 0.0000593200000000, 0.0003288300000000, -0.0000549600000000 ] - [ -0.0008266000000000, 0.0241419600000000, 0.0100480400000000 ] - [ -0.0000593200000000, 0.0003288300000000, 0.0000549600000000 ] - [ -0.0001289300000000, 0.0038317600000000, 0.0032211400000000 ] - [ -0.0004950400000000, 0.0011881600000000, 0.0008863100000000 ] - [ 0.0001289300000000, 0.0038317600000000, -0.0032211400000000 ] - [ 0.0004950400000000, 0.0011881600000000, -0.0008863100000000 ] - [ 0.0000000000000000, -0.2378618800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019661000000000, 0.0000000000000000 ] - [ -0.0030496400000000, 0.0104576900000000, 0.0017787200000000 ] - [ 0.0030496400000000, 0.0104576900000000, -0.0017787200000000 ] - [ 0.0222562300000000, 0.0426988400000000, 0.0053597200000000 ] - [ -0.0012761900000000, 0.0033705800000000, 0.0000961700000000 ] - [ -0.0222562300000000, 0.0426988400000000, -0.0053597200000000 ] - [ 0.0012761900000000, 0.0033705800000000, -0.0000961700000000 ] - [ 0.0036783900000000, 0.0054903900000000, -0.0207083100000000 ] - [ -0.0050875200000000, -0.0038455400000000, 0.0041596600000000 ] - [ 0.0050875200000000, -0.0038455400000000, -0.0041596600000000 ] - [ -0.0036783900000000, 0.0054903900000000, 0.0207083100000000 ] - [ 0.0000000000000000, 0.0090514700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0075556600000000, 0.0000000000000000 ] - [ -0.0027064300000000, -0.0123590600000000, -0.0018531300000000 ] - [ 0.0027064300000000, -0.0123590600000000, 0.0018531300000000 ] - [ 0.0176326300000000, -0.0006707100000000, -0.0037569900000000 ] - [ -0.0025988100000000, -0.0033876600000000, 0.0017201700000000 ] - [ -0.0176326300000000, -0.0006707100000000, 0.0037569900000000 ] - [ 0.0025988100000000, -0.0033876600000000, -0.0017201700000000 ] - [ 0.0020947600000000, 0.0000542300000000, 0.0022546000000000 ] - [ -0.0169467400000000, 0.0229358400000000, -0.0240144600000000 ] - [ 0.0169467400000000, 0.0229358400000000, 0.0240144600000000 ] - [ -0.0020947600000000, 0.0000542300000000, -0.0022546000000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0058457100000000, -0.0002810700000000, -0.0047793000000000 ] - [ -0.0019718400000000, 0.0006694600000000, 0.0028015000000000 ] - [ -0.0058457100000000, -0.0002810700000000, 0.0047793000000000 ] - [ 0.0019718400000000, 0.0006694600000000, -0.0028015000000000 ] - [ 0.0006498900000000, 0.0028112500000000, -0.0055098900000000 ] - [ -0.0000990900000000, 0.0007465500000000, 0.0003195800000000 ] - [ 0.0000990900000000, 0.0007465500000000, -0.0003195800000000 ] - [ -0.0006498900000000, 0.0028112500000000, 0.0055098900000000 ] - [ -0.0009040300000000, -0.0111389400000000, 0.0059515700000000 ] - [ -0.0006465300000000, -0.0010368100000000, 0.0012378400000000 ] - [ 0.0006465300000000, -0.0010368100000000, -0.0012378400000000 ] - [ 0.0009040300000000, -0.0111389400000000, -0.0059515700000000 ] - [ 0.0032513000000000, 0.0004753900000000, -0.0012108900000000 ] - [ -0.0032513000000000, 0.0004753900000000, 0.0012108900000000 ] - [ 0.0000000000000000, 0.0068410700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001068900000000, 0.0000000000000000 ] - [ -0.0001102800000000, 0.0021354600000000, -0.0008340200000000 ] - [ -0.0016914300000000, 0.0046982800000000, 0.0001852100000000 ] - [ 0.0016914300000000, 0.0046982800000000, -0.0001852100000000 ] - [ 0.0001102800000000, 0.0021354600000000, 0.0008340200000000 ] - [ 0.0192561500000000, -0.0270514300000000, 0.0020853300000000 ] - [ -0.0001154000000000, -0.0004849000000000, 0.0001290400000000 ] - [ -0.0192561500000000, -0.0270514300000000, -0.0020853300000000 ] - [ 0.0001154000000000, -0.0004849000000000, -0.0001290400000000 ] - [ 0.0001899800000000, 0.0007257400000000, -0.0001816100000000 ] - [ 0.0047628000000000, 0.0050384300000000, -0.0033608100000000 ] - [ -0.0047628000000000, 0.0050384300000000, 0.0033608100000000 ] - [ -0.0001899800000000, 0.0007257400000000, 0.0001816100000000 ] - [ -0.0066291200000000, -0.0111790000000000, 0.0043380500000000 ] - [ -0.0007796200000000, -0.0008480600000000, 0.0004828000000000 ] - [ 0.0066291200000000, -0.0111790000000000, -0.0043380500000000 ] - [ 0.0007796200000000, -0.0008480600000000, -0.0004828000000000 ] - [ 0.0004387400000000, -0.0043158900000000, -0.0027292800000000 ] - [ 0.0008206000000000, -0.0049568300000000, -0.0022701900000000 ] - [ 0.0014063500000000, 0.0115822500000000, -0.0055146800000000 ] - [ 0.0000495100000000, 0.0013621300000000, -0.0006685200000000 ] - [ -0.0006466900000000, 0.0002377300000000, -0.0007641400000000 ] - [ 0.0041021600000000, -0.0023969100000000, 0.0043533900000000 ] - [ -0.0041021600000000, -0.0023969100000000, -0.0043533900000000 ] - [ 0.0006466900000000, 0.0002377300000000, 0.0007641400000000 ] - [ -0.0003284900000000, 0.0005558900000000, 0.0003203600000000 ] - [ -0.0009837000000000, 0.0023660300000000, -0.0018908500000000 ] - [ 0.0003284900000000, 0.0005558900000000, -0.0003203600000000 ] - [ 0.0009837000000000, 0.0023660300000000, 0.0018908500000000 ] - [ -0.0009504700000000, 0.0054752000000000, 0.0053775100000000 ] - [ -0.0003674900000000, 0.0009909300000000, 0.0009431200000000 ] - [ 0.0009504700000000, 0.0054752000000000, -0.0053775100000000 ] - [ 0.0003674900000000, 0.0009909300000000, -0.0009431200000000 ] - [ 0.0054425400000000, 0.0006399100000000, -0.0002505600000000 ] - [ -0.0004677200000000, -0.0004107400000000, 0.0000703600000000 ] - [ -0.0054425400000000, 0.0006399100000000, 0.0002505600000000 ] - [ 0.0004677200000000, -0.0004107400000000, -0.0000703600000000 ] - [ -0.0010246800000000, 0.0008043500000000, 0.0014976400000000 ] - [ 0.0025800300000000, -0.0013499200000000, -0.0055258300000000 ] - [ -0.0025800300000000, -0.0013499200000000, 0.0055258300000000 ] - [ 0.0010246800000000, 0.0008043500000000, -0.0014976400000000 ] - [ -0.0002926100000000, 0.0011719600000000, -0.0004921700000000 ] - [ -0.0001144600000000, 0.0035135500000000, -0.0037830900000000 ] - [ 0.0001144600000000, 0.0035135500000000, 0.0037830900000000 ] - [ 0.0002926100000000, 0.0011719600000000, 0.0004921700000000 ] - [ 0.0043436900000000, 0.0008886200000000, 0.0012557000000000 ] - [ -0.0043436900000000, 0.0008886200000000, -0.0012557000000000 ] - [ 0.0000000000000000, -0.0009236400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008801800000000, 0.0000000000000000 ] - [ 0.0047731300000000, -0.0060659800000000, 0.0024233800000000 ] - [ 0.0007322400000000, -0.0014652600000000, -0.0003733600000000 ] - [ -0.0007322400000000, -0.0014652600000000, 0.0003733600000000 ] - [ -0.0047731300000000, -0.0060659800000000, -0.0024233800000000 ] - [ -0.0024058100000000, 0.0036544600000000, 0.0000351600000000 ] - [ -0.0005191300000000, 0.0005799800000000, -0.0000771200000000 ] - [ 0.0024058100000000, 0.0036544600000000, -0.0000351600000000 ] - [ 0.0005191300000000, 0.0005799800000000, 0.0000771200000000 ] - [ -0.0032346400000000, -0.0014639500000000, -0.0016901300000000 ] - [ -0.0002835500000000, -0.0005722300000000, -0.0004110300000000 ] - [ 0.0002835500000000, -0.0005722300000000, 0.0004110300000000 ] - [ 0.0032346400000000, -0.0014639500000000, 0.0016901300000000 ] - [ 0.0049392000000000, 0.0025852400000000, 0.0002446600000000 ] - [ 0.0003204900000000, 0.0005093500000000, 0.0005335500000000 ] - [ -0.0049392000000000, 0.0025852400000000, -0.0002446600000000 ] - [ -0.0003204900000000, 0.0005093500000000, -0.0005335500000000 ] - [ -0.0000495100000000, 0.0013621300000000, 0.0006685200000000 ] - [ -0.0014063500000000, 0.0115822500000000, 0.0055146800000000 ] - [ -0.0008206000000000, -0.0049568300000000, 0.0022701900000000 ] - [ -0.0004387400000000, -0.0043158900000000, 0.0027292800000000 ] - [ -0.0007967300000000, 0.0007365900000000, 0.0001382200000000 ] - [ 0.0008135700000000, 0.0035630400000000, -0.0030046500000000 ] - [ -0.0008135700000000, 0.0035630400000000, 0.0030046500000000 ] - [ 0.0007967300000000, 0.0007365900000000, -0.0001382200000000 ] - [ 0.0004109300000000, -0.0263299300000000, 0.0125409300000000 ] - [ 0.0006470000000000, -0.0011137500000000, 0.0011311800000000 ] - [ -0.0004109300000000, -0.0263299300000000, -0.0125409300000000 ] - [ -0.0006470000000000, -0.0011137500000000, -0.0011311800000000 ] - [ -0.0006471600000000, -0.0037539900000000, -0.0025766900000000 ] - [ -0.0002882200000000, -0.0011229000000000, -0.0002637300000000 ] - [ 0.0006471600000000, -0.0037539900000000, 0.0025766900000000 ] - [ 0.0002882200000000, -0.0011229000000000, 0.0002637300000000 ] - [ 0.0000000000000000, 0.2382101800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0035785200000000, 0.0000000000000000 ] - [ 0.0030799600000000, -0.0120608800000000, -0.0018099000000000 ] - [ -0.0030799600000000, -0.0120608800000000, 0.0018099000000000 ] - [ -0.0233235600000000, -0.0404614000000000, -0.0062697300000000 ] - [ 0.0000303600000000, -0.0013000800000000, -0.0010495800000000 ] - [ 0.0233235600000000, -0.0404614000000000, 0.0062697300000000 ] - [ -0.0000303600000000, -0.0013000800000000, 0.0010495800000000 ] - [ -0.0024143000000000, -0.0076768700000000, 0.0216661200000000 ] - [ 0.0063286300000000, 0.0017307800000000, -0.0031934900000000 ] - [ -0.0063286300000000, 0.0017307800000000, 0.0031934900000000 ] - [ 0.0024143000000000, -0.0076768700000000, -0.0216661200000000 ] - [ 0.0000000000000000, -0.0074158100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0059513100000000, 0.0000000000000000 ] - [ 0.0027101100000000, 0.0107210500000000, 0.0018568600000000 ] - [ -0.0027101100000000, 0.0107210500000000, -0.0018568600000000 ] - [ -0.0187780700000000, 0.0028537000000000, 0.0028197800000000 ] - [ 0.0013549000000000, 0.0054837900000000, -0.0026708000000000 ] - [ 0.0187780700000000, 0.0028537000000000, -0.0028197800000000 ] - [ -0.0013549000000000, 0.0054837900000000, 0.0026708000000000 ] - [ -0.0008558700000000, -0.0021187700000000, -0.0012984100000000 ] - [ 0.0182696200000000, -0.0250265800000000, 0.0250720300000000 ] - [ -0.0182696200000000, -0.0250265800000000, -0.0250720300000000 ] - [ 0.0008558700000000, -0.0021187700000000, 0.0012984100000000 ]- atom: 97 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ 0.0007672800000000, 0.0021567800000000, 0.0014518400000000 ] - [ 0.0028417300000000, -0.0023842300000000, -0.0049334100000000 ] - [ 0.0014004700000000, -0.0027843000000000, 0.0008161600000000 ] - [ 0.0034957200000000, 0.0017694000000000, -0.0055965300000000 ] - [ -0.0059192600000000, 0.0047707900000000, 0.0060485200000000 ] - [ 0.0024913200000000, -0.0008607500000000, -0.0030100700000000 ] - [ 0.0018321700000000, 0.0014678800000000, -0.0023378300000000 ] - [ -0.0066036600000000, -0.0041814600000000, 0.0067580500000000 ] - [ -0.0077564500000000, 0.0022388700000000, 0.0185030100000000 ] - [ 0.0007369200000000, 0.0010425100000000, -0.0026479800000000 ] - [ 0.0015103600000000, -0.0011085900000000, -0.0032615200000000 ] - [ -0.0070227600000000, -0.0015605900000000, 0.0195537400000000 ] - [ 0.0053472500000000, 0.0027088500000000, -0.0018294800000000 ] - [ 0.0053654300000000, -0.0021320900000000, -0.0018439000000000 ] - [ -0.0045726400000000, -0.0002915800000000, 0.0012854900000000 ] - [ 0.0011596900000000, -0.0003013600000000, -0.0005312800000000 ] - [ 0.0012441000000000, 0.0003426700000000, -0.0003058500000000 ] - [ 0.0015236700000000, -0.0031034000000000, -0.0001450500000000 ] - [ 0.0006961500000000, 0.0031319100000000, 0.0001747800000000 ] - [ 0.0004155100000000, -0.0003087400000000, 0.0000202800000000 ] - [ -0.0127849000000000, 0.0054672400000000, 0.0073803700000000 ] - [ 0.0003540400000000, -0.0004010100000000, -0.0007190500000000 ] - [ -0.0118666200000000, -0.0052523000000000, 0.0071936400000000 ] - [ 0.0011805400000000, 0.0003579000000000, -0.0010438200000000 ] - [ 0.0025573000000000, 0.0006085900000000, -0.0013528500000000 ] - [ -0.0005951200000000, 0.0015270500000000, -0.0013190700000000 ] - [ -0.0009646800000000, -0.0010829900000000, -0.0003755500000000 ] - [ 0.0021619500000000, -0.0001546300000000, -0.0003973300000000 ] - [ -0.0266204600000000, -0.0050490100000000, 0.0202882300000000 ] - [ 0.0015914700000000, 0.0000546700000000, -0.0009530400000000 ] - [ -0.0241882000000000, 0.0038986800000000, 0.0189114200000000 ] - [ 0.0019883800000000, -0.0005057600000000, -0.0019130200000000 ] - [ 0.0003145400000000, -0.0037491900000000, -0.0052137800000000 ] - [ 0.0039924900000000, -0.0029128400000000, -0.0018566800000000 ] - [ -0.0013208900000000, -0.0032014900000000, 0.0030548500000000 ] - [ 0.0004229700000000, 0.0011389400000000, -0.0011254200000000 ] - [ -0.0007993500000000, 0.0010007800000000, -0.0015705900000000 ] - [ 0.0002748300000000, -0.0003908600000000, 0.0024845000000000 ] - [ 0.0009579600000000, 0.0011764000000000, 0.0035361700000000 ] - [ -0.0000962900000000, -0.0002007300000000, -0.0004915000000000 ] - [ 0.0021193800000000, -0.0022629500000000, 0.0023976300000000 ] - [ -0.0025170700000000, 0.0036502600000000, -0.0038152000000000 ] - [ 0.0014150700000000, 0.0014592000000000, 0.0013169600000000 ] - [ -0.0032227300000000, -0.0044564900000000, -0.0048939600000000 ] - [ -0.0005604100000000, 0.0007830900000000, 0.0019385500000000 ] - [ 0.0000677900000000, -0.0009614700000000, -0.0023026400000000 ] - [ 0.0002234700000000, -0.0007042700000000, 0.0012961300000000 ] - [ 0.0008453400000000, 0.0010245200000000, -0.0029171200000000 ] - [ -0.0050231900000000, 0.0040437800000000, 0.0091621700000000 ] - [ 0.0010196700000000, -0.0011861500000000, -0.0019804600000000 ] - [ -0.0043430200000000, -0.0046369200000000, 0.0084616500000000 ] - [ 0.0016765800000000, 0.0005788300000000, -0.0026556600000000 ] - [ 0.0038331600000000, -0.0012941300000000, -0.0035517200000000 ] - [ -0.0002999100000000, 0.0013856000000000, -0.0028884900000000 ] - [ -0.0009352900000000, -0.0007583900000000, -0.0022352800000000 ] - [ 0.0031821900000000, 0.0019073700000000, -0.0028825700000000 ] - [ 0.0002403200000000, -0.0004836800000000, 0.0012240200000000 ] - [ -0.0007987600000000, 0.0012167600000000, -0.0020925600000000 ] - [ -0.0000184600000000, -0.0012941500000000, -0.0027297200000000 ] - [ 0.0010200100000000, 0.0004208700000000, 0.0006114900000000 ] - [ -0.0016070700000000, 0.0001454400000000, 0.0000976600000000 ] - [ -0.0015845700000000, 0.0004563600000000, 0.0001024000000000 ] - [ 0.0111731500000000, -0.0002998800000000, 0.0028156800000000 ] - [ -0.0032715500000000, -0.0002994900000000, -0.0018756200000000 ] - [ -0.0029804100000000, 0.0011589100000000, -0.0003384500000000 ] - [ 0.0008894400000000, -0.0003495300000000, -0.0000933500000000 ] - [ 0.0000581300000000, 0.0003890300000000, 0.0002291000000000 ] - [ -0.0037959500000000, -0.0010993100000000, -0.0000031900000000 ] - [ 0.0026735800000000, -0.0047289900000000, 0.0014402100000000 ] - [ -0.0014452300000000, 0.0013147700000000, -0.0008788200000000 ] - [ 0.0035031900000000, 0.0046962400000000, 0.0011199700000000 ] - [ -0.0006158700000000, -0.0013514300000000, -0.0012016100000000 ] - [ -0.0070259700000000, -0.0004435800000000, -0.0014764600000000 ] - [ 0.0029330000000000, 0.0008184600000000, -0.0004829800000000 ] - [ 0.0025259900000000, -0.0003653900000000, 0.0004739500000000 ] - [ -0.0074430600000000, 0.0008952100000000, -0.0005203700000000 ] - [ 0.0016753400000000, 0.0003647100000000, 0.0010124200000000 ] - [ -0.0008590300000000, -0.0004741600000000, -0.0002599500000000 ] - [ 0.0020474400000000, -0.0008103500000000, 0.0000598800000000 ] - [ -0.0004599400000000, 0.0000195500000000, -0.0012140800000000 ] - [ 0.0004219300000000, -0.0011415400000000, -0.0011278900000000 ] - [ -0.0013196000000000, 0.0032065800000000, 0.0030613000000000 ] - [ 0.0039718600000000, 0.0029091600000000, -0.0018582800000000 ] - [ 0.0003115600000000, 0.0037528800000000, -0.0052324700000000 ] - [ -0.0006984300000000, 0.0006412800000000, -0.0024943000000000 ] - [ 0.0010973600000000, 0.0051692800000000, -0.0029043700000000 ] - [ 0.0017887700000000, -0.0043480200000000, -0.0018274700000000 ] - [ 0.0000012800000000, 0.0001639200000000, -0.0014207400000000 ] - [ -0.0052167300000000, -0.0095524000000000, 0.0153228000000000 ] - [ 0.0006194300000000, 0.0001773700000000, -0.0006873400000000 ] - [ -0.0061671800000000, 0.0083569500000000, 0.0140503900000000 ] - [ -0.0000787100000000, -0.0009710400000000, -0.0017588300000000 ] - [ 0.0016058300000000, 0.0026009700000000, 0.0076258100000000 ] - [ -0.0007253800000000, -0.0009588700000000, -0.0021456500000000 ] - [ 0.0023841700000000, -0.0025405000000000, 0.0070248800000000 ] - [ 0.0000519900000000, 0.0010224100000000, -0.0027538000000000 ] - [ 0.1399844200000000, 0.0008831400000000, -0.1603244200000000 ] - [ -0.0046309000000000, 0.0007869000000000, 0.0073868100000000 ] - [ -0.0026783700000000, 0.0024574500000000, 0.0044346400000000 ] - [ -0.0026589200000000, -0.0040522700000000, 0.0044177900000000 ] - [ 0.0016955300000000, -0.0116366700000000, -0.0149318200000000 ] - [ -0.0036903700000000, 0.0016896100000000, 0.0065124700000000 ] - [ 0.0030076200000000, 0.0136070400000000, -0.0139852400000000 ] - [ -0.0024698400000000, 0.0003984600000000, 0.0074429200000000 ] - [ 0.0051030200000000, -0.0257711000000000, 0.0286034100000000 ] - [ -0.0109844900000000, 0.0041207900000000, 0.0042996100000000 ] - [ -0.0121706300000000, -0.0061632500000000, 0.0033713800000000 ] - [ 0.0039315900000000, 0.0238413700000000, 0.0277774400000000 ] - [ -0.0069510400000000, 0.0007852200000000, -0.0041676000000000 ] - [ 0.0038740600000000, 0.0007958700000000, 0.0077043800000000 ] - [ 0.0054035700000000, -0.0006912600000000, -0.0050605700000000 ] - [ 0.0053855900000000, -0.0008864200000000, -0.0050902100000000 ] - [ -0.0387049500000000, -0.0153632100000000, -0.0085208400000000 ] - [ -0.0000007700000000, 0.0039342800000000, 0.0102756700000000 ] - [ -0.0373550200000000, 0.0173613600000000, -0.0075198300000000 ] - [ 0.0012294900000000, -0.0018776100000000, 0.0112353700000000 ] - [ -0.0035192300000000, -0.0002985900000000, 0.0036778100000000 ] - [ 0.0171302200000000, -0.0117965700000000, 0.0022663400000000 ] - [ 0.0159522000000000, 0.0097644700000000, 0.0014328500000000 ] - [ -0.0047586600000000, -0.0017877400000000, 0.0027315400000000 ]- atom: 101 displacement: [ 0.0099999951722121, 0.0000000000000000, -0.0000098262777344 ] forces: - [ 0.0202323200000000, -0.0147793700000000, -0.0146500600000000 ] - [ -0.0034120500000000, 0.0011115300000000, 0.0045098600000000 ] - [ -0.0061678100000000, -0.0029012500000000, 0.0050678900000000 ] - [ 0.0021774300000000, 0.0002748800000000, -0.0020624500000000 ] - [ 0.0012649900000000, -0.0028648400000000, -0.0084729000000000 ] - [ -0.0009417000000000, 0.0006458300000000, -0.0006505300000000 ] - [ -0.0036161200000000, -0.0015189300000000, 0.0048230500000000 ] - [ 0.0158580600000000, -0.0014972200000000, -0.0123217000000000 ] - [ 0.0003188000000000, -0.0000893000000000, -0.0039171200000000 ] - [ -0.0012188400000000, -0.0001140700000000, 0.0004270100000000 ] - [ 0.0001277100000000, 0.0024378700000000, 0.0035049600000000 ] - [ -0.0007209000000000, -0.0034162600000000, 0.0011382100000000 ] - [ 0.0076624000000000, 0.0010396000000000, 0.0029771400000000 ] - [ -0.0059657700000000, 0.0000054500000000, -0.0002280500000000 ] - [ 0.0258954100000000, -0.0084638600000000, 0.0043166700000000 ] - [ -0.0011977300000000, -0.0003816000000000, 0.0001300900000000 ] - [ 0.0031770500000000, -0.0042780400000000, 0.0031816700000000 ] - [ -0.0035484200000000, 0.0031793400000000, 0.0022867500000000 ] - [ 0.0024968400000000, 0.0019446800000000, -0.0006673200000000 ] - [ -0.0034429700000000, -0.0020213800000000, 0.0001789700000000 ] - [ -0.0028671000000000, -0.0056016700000000, -0.0010293000000000 ] - [ -0.0006180000000000, 0.0001798600000000, 0.0000942400000000 ] - [ 0.0127951300000000, 0.0112961500000000, 0.0018095300000000 ] - [ -0.0005816000000000, -0.0006793300000000, 0.0002953300000000 ] - [ 0.0004063000000000, -0.0002150100000000, 0.0000083300000000 ] - [ 0.0005712400000000, 0.0021116800000000, 0.0011527200000000 ] - [ 0.0028557500000000, 0.0001135800000000, -0.0010838800000000 ] - [ -0.0041806600000000, 0.0012166500000000, 0.0008129300000000 ] - [ -0.0048957000000000, -0.0022821200000000, 0.0010470600000000 ] - [ 0.0005684000000000, 0.0000629800000000, 0.0004283600000000 ] - [ 0.0077474400000000, -0.0032598100000000, -0.0019482100000000 ] - [ -0.0016537100000000, 0.0001941700000000, 0.0000495500000000 ] - [ 0.0006500800000000, -0.0012121500000000, -0.0010852800000000 ] - [ -0.0013328700000000, 0.0001837500000000, 0.0003332300000000 ] - [ -0.0015956800000000, 0.0055849300000000, -0.0041387400000000 ] - [ -0.0001318200000000, 0.0002278600000000, -0.0009467500000000 ] - [ -0.0012977400000000, 0.0006265300000000, -0.0004575100000000 ] - [ 0.0190131100000000, -0.0028873700000000, 0.0054750600000000 ] - [ -0.0036906400000000, -0.0034993000000000, -0.0035089000000000 ] - [ -0.0003366400000000, -0.0006475200000000, -0.0024584200000000 ] - [ -0.0066890800000000, 0.0041352600000000, -0.0040472800000000 ] - [ 0.0006257300000000, -0.0002249800000000, -0.0000335100000000 ] - [ -0.0045459900000000, 0.0009743400000000, 0.0044654400000000 ] - [ 0.0014284200000000, 0.0017944000000000, 0.0031038800000000 ] - [ -0.0052802200000000, 0.0035967900000000, 0.0050459000000000 ] - [ 0.0002175100000000, -0.0001179600000000, 0.0003754000000000 ] - [ 0.0109296900000000, -0.0001249300000000, -0.0007953400000000 ] - [ -0.0005391200000000, -0.0006518000000000, 0.0018359400000000 ] - [ -0.0023611700000000, 0.0004991900000000, 0.0013820900000000 ] - [ 0.0006847300000000, -0.0007278100000000, -0.0009857700000000 ] - [ 0.0041234500000000, 0.0004775200000000, -0.0030514400000000 ] - [ -0.0010578700000000, -0.0008870300000000, 0.0012166000000000 ] - [ -0.0005334200000000, 0.0006150700000000, 0.0010779700000000 ] - [ 0.0006269700000000, 0.0004802700000000, 0.0002429000000000 ] - [ 0.0007533200000000, 0.0008498800000000, -0.0011028100000000 ] - [ -0.0019801900000000, -0.0004420200000000, 0.0010739000000000 ] - [ -0.0019006700000000, -0.0032838200000000, 0.0056205500000000 ] - [ 0.0006084300000000, 0.0004859800000000, 0.0010026600000000 ] - [ 0.0003776700000000, -0.0000007500000000, -0.0010483700000000 ] - [ -0.0018853400000000, -0.0047759800000000, -0.0060949500000000 ] - [ -0.0029636200000000, 0.0003137400000000, -0.0003841200000000 ] - [ 0.0033149800000000, -0.0005672400000000, -0.0003643100000000 ] - [ -0.0025929700000000, -0.0004020400000000, -0.0003286800000000 ] - [ 0.0010968500000000, -0.0003006900000000, 0.0001558600000000 ] - [ -0.0005617800000000, 0.0007954000000000, -0.0004832000000000 ] - [ -0.0005208600000000, 0.0018049300000000, -0.0006551400000000 ] - [ -0.0017684900000000, -0.0009877500000000, 0.0002461800000000 ] - [ 0.0028973200000000, 0.0034789700000000, 0.0004505000000000 ] - [ 0.0005183500000000, -0.0081882100000000, 0.0017234000000000 ] - [ -0.0005243100000000, 0.0002509100000000, 0.0003751200000000 ] - [ -0.0045892400000000, -0.0061115900000000, -0.0008078200000000 ] - [ 0.0014051000000000, 0.0009311200000000, -0.0001662400000000 ] - [ -0.0009080000000000, -0.0004717800000000, -0.0009794800000000 ] - [ -0.0037359000000000, 0.0006043400000000, -0.0017761800000000 ] - [ -0.0059994200000000, 0.0024127800000000, 0.0016873400000000 ] - [ 0.0095753300000000, -0.0031135700000000, -0.0002671300000000 ] - [ 0.0321486800000000, 0.0107259500000000, 0.0097783800000000 ] - [ -0.0013499600000000, -0.0003666100000000, 0.0008996200000000 ] - [ -0.0145929300000000, 0.0043617300000000, 0.0013925200000000 ] - [ 0.0026439200000000, -0.0009005100000000, -0.0011695200000000 ] - [ -0.0006144500000000, 0.0007103100000000, 0.0010720600000000 ] - [ 0.0081128100000000, -0.0024484700000000, -0.0023824500000000 ] - [ 0.0000258000000000, 0.0047600900000000, -0.0002702500000000 ] - [ -0.0003758800000000, -0.0037368600000000, 0.0025978400000000 ] - [ 0.0004311800000000, -0.0001424100000000, -0.0001749500000000 ] - [ -0.0022702500000000, 0.0020032600000000, -0.0015419300000000 ] - [ 0.0019443400000000, 0.0005962200000000, 0.0015696200000000 ] - [ 0.0003119900000000, 0.0013807700000000, 0.0016349400000000 ] - [ 0.0022723200000000, -0.0024290600000000, 0.0023478400000000 ] - [ 0.0001768800000000, -0.0004824600000000, 0.0010107000000000 ] - [ -0.0011929200000000, -0.0023148300000000, -0.0025942800000000 ] - [ -0.0009700100000000, -0.0007468700000000, -0.0010459600000000 ] - [ 0.0000847500000000, 0.0030819800000000, 0.0008645400000000 ] - [ -0.0007399800000000, 0.0001319000000000, 0.0007911200000000 ] - [ -0.0008240000000000, -0.0003886700000000, -0.0000194900000000 ] - [ 0.0012308600000000, 0.0014251800000000, -0.0030935600000000 ] - [ 0.0025672300000000, 0.0235733500000000, 0.0047579300000000 ] - [ 0.0022569200000000, 0.0001356800000000, -0.0021663300000000 ] - [ -0.0106038900000000, 0.0022450700000000, -0.0020871300000000 ] - [ 0.0103567700000000, -0.0064823000000000, -0.0067615200000000 ] - [ -0.2226215200000000, -0.0033247200000000, 0.0303055000000000 ] - [ 0.0055007000000000, 0.0010812600000000, -0.0063446600000000 ] - [ 0.0515072700000000, 0.0038071900000000, 0.0116348400000000 ] - [ -0.0001121100000000, 0.0017771600000000, 0.0039843300000000 ] - [ -0.0090949500000000, 0.0016336200000000, 0.0106663200000000 ] - [ 0.0166643200000000, -0.0023640200000000, 0.0013360300000000 ] - [ 0.0102484400000000, -0.0116573500000000, -0.0287429700000000 ] - [ 0.0103287600000000, 0.0131488900000000, -0.0263573600000000 ] - [ 0.0491331200000000, 0.0190835600000000, -0.0113716000000000 ] - [ -0.0028125500000000, -0.0011860100000000, -0.0013257800000000 ] - [ 0.0077406400000000, 0.0006739900000000, 0.0005063400000000 ] - [ -0.0046364700000000, -0.0183689400000000, 0.0171085300000000 ] - [ 0.0098370900000000, 0.0035574600000000, -0.0008658600000000 ] - [ -0.0043643500000000, 0.0005666600000000, 0.0021140000000000 ] - [ -0.0067711500000000, 0.0019820600000000, -0.0002282500000000 ] - [ 0.0020683900000000, 0.0019651000000000, -0.0026166400000000 ] - [ 0.0052085200000000, 0.0009804300000000, -0.0043690700000000 ] - [ -0.0110322800000000, -0.0079224000000000, -0.0021005100000000 ] - [ 0.0017821500000000, -0.0050335600000000, 0.0042014900000000 ] - [ 0.0017456100000000, 0.0019593600000000, 0.0049242300000000 ]- atom: 101 displacement: [ -0.0099999951722121, 0.0000000000000000, 0.0000098262777344 ] forces: - [ -0.0204732500000000, 0.0135441300000000, 0.0143983700000000 ] - [ 0.0027474300000000, -0.0017172600000000, -0.0038376900000000 ] - [ 0.0068448900000000, 0.0023092700000000, -0.0057610200000000 ] - [ -0.0015196300000000, -0.0008849700000000, 0.0013942100000000 ] - [ -0.0006141100000000, 0.0034995600000000, 0.0078691300000000 ] - [ 0.0016102700000000, -0.0000390700000000, -0.0000364900000000 ] - [ 0.0029669500000000, 0.0021324900000000, -0.0041583400000000 ] - [ -0.0169530200000000, 0.0018624000000000, 0.0139411900000000 ] - [ -0.0011106700000000, 0.0000336300000000, 0.0045266300000000 ] - [ 0.0004407800000000, 0.0000566700000000, 0.0001790100000000 ] - [ 0.0006545400000000, -0.0025070500000000, -0.0041293800000000 ] - [ 0.0014858200000000, 0.0033640400000000, -0.0017535200000000 ] - [ -0.0076692000000000, -0.0004375000000000, -0.0029877500000000 ] - [ 0.0059496000000000, 0.0006035700000000, 0.0002177100000000 ] - [ -0.0288226200000000, 0.0083662100000000, -0.0050872200000000 ] - [ 0.0012043600000000, -0.0002238100000000, -0.0001313900000000 ] - [ -0.0023230100000000, 0.0043025000000000, -0.0035118500000000 ] - [ 0.0043656800000000, -0.0031238300000000, -0.0026304200000000 ] - [ -0.0033482900000000, -0.0019274100000000, 0.0009794300000000 ] - [ 0.0026164100000000, 0.0020654100000000, 0.0001364700000000 ] - [ 0.0020292500000000, 0.0056376600000000, 0.0013591100000000 ] - [ -0.0002039400000000, -0.0002251300000000, 0.0002288900000000 ] - [ -0.0120415200000000, -0.0118698600000000, -0.0022119100000000 ] - [ 0.0014090300000000, 0.0006380600000000, -0.0006199500000000 ] - [ 0.0000192200000000, 0.0006716100000000, -0.0009645900000000 ] - [ -0.0002277200000000, -0.0016815100000000, -0.0021044600000000 ] - [ -0.0032930700000000, 0.0003469100000000, 0.0020385700000000 ] - [ 0.0037940200000000, -0.0007727000000000, 0.0001341300000000 ] - [ 0.0044796500000000, 0.0018328100000000, -0.0000926300000000 ] - [ -0.0009585700000000, -0.0005099400000000, 0.0005224100000000 ] - [ -0.0073493500000000, 0.0028013600000000, 0.0009930000000000 ] - [ 0.0020487200000000, -0.0006436300000000, -0.0010022600000000 ] - [ -0.0006518500000000, 0.0012172700000000, 0.0010881900000000 ] - [ 0.0013324600000000, -0.0001772600000000, -0.0003336400000000 ] - [ 0.0015994200000000, -0.0056248100000000, 0.0041696200000000 ] - [ 0.0001347800000000, -0.0002264200000000, 0.0009394400000000 ] - [ 0.0005977000000000, 0.0001623700000000, -0.0006117800000000 ] - [ -0.0194041600000000, 0.0031102600000000, -0.0059507000000000 ] - [ 0.0044077300000000, 0.0043174000000000, 0.0046089200000000 ] - [ 0.0010491300000000, 0.0014520400000000, 0.0035397100000000 ] - [ 0.0073539800000000, -0.0049122500000000, 0.0051009200000000 ] - [ 0.0000752800000000, -0.0005695700000000, 0.0011137100000000 ] - [ 0.0038408900000000, -0.0017353600000000, -0.0054785800000000 ] - [ -0.0021353000000000, -0.0025851600000000, -0.0041748400000000 ] - [ 0.0045297200000000, -0.0035569200000000, -0.0044611100000000 ] - [ -0.0009941900000000, 0.0001717000000000, 0.0002224200000000 ] - [ -0.0101403800000000, 0.0001681500000000, 0.0001628700000000 ] - [ 0.0013188700000000, 0.0007204800000000, -0.0024644900000000 ] - [ 0.0016978800000000, -0.0011126300000000, -0.0007093700000000 ] - [ -0.0013387100000000, 0.0001167700000000, 0.0016505300000000 ] - [ -0.0034364500000000, -0.0010653600000000, 0.0023652400000000 ] - [ 0.0017158000000000, 0.0002774700000000, -0.0018825600000000 ] - [ 0.0012044300000000, -0.0000107500000000, -0.0017517600000000 ] - [ 0.0000123500000000, 0.0001399600000000, -0.0008888900000000 ] - [ -0.0014214500000000, -0.0002454100000000, 0.0017793800000000 ] - [ 0.0013257400000000, 0.0010499500000000, -0.0004123000000000 ] - [ 0.0011211600000000, 0.0031978400000000, -0.0049706300000000 ] - [ -0.0013926200000000, -0.0005605900000000, -0.0003520900000000 ] - [ 0.0003986200000000, -0.0000616800000000, 0.0004392000000000 ] - [ 0.0026552200000000, 0.0046752100000000, 0.0054399300000000 ] - [ 0.0029668700000000, 0.0002884600000000, 0.0003887600000000 ] - [ -0.0032766100000000, 0.0011703400000000, 0.0003701000000000 ] - [ 0.0026113200000000, -0.0002042700000000, 0.0003322600000000 ] - [ -0.0011017200000000, -0.0003037900000000, -0.0001537900000000 ] - [ 0.0013839300000000, -0.0007504000000000, 0.0001602500000000 ] - [ 0.0013611400000000, -0.0017760400000000, 0.0003315100000000 ] - [ 0.0009472200000000, 0.0010364200000000, 0.0000802200000000 ] - [ -0.0037151400000000, -0.0034232400000000, -0.0001228600000000 ] - [ -0.0013250200000000, 0.0080789900000000, -0.0013847200000000 ] - [ -0.0003037700000000, -0.0002929200000000, -0.0000476800000000 ] - [ 0.0054003900000000, 0.0060378700000000, 0.0004811800000000 ] - [ -0.0005815400000000, -0.0009761600000000, -0.0001567000000000 ] - [ 0.0012958100000000, 0.0009220200000000, 0.0000326600000000 ] - [ 0.0041594300000000, -0.0001377600000000, 0.0008084900000000 ] - [ 0.0056201000000000, -0.0019639100000000, -0.0007291200000000 ] - [ -0.0099846100000000, 0.0035658900000000, 0.0012258300000000 ] - [ -0.0297570000000000, -0.0098895800000000, -0.0086386000000000 ] - [ 0.0009491900000000, -0.0000836300000000, 0.0000551300000000 ] - [ 0.0149950900000000, -0.0048163100000000, -0.0023396900000000 ] - [ -0.0022472700000000, 0.0004507000000000, 0.0002184700000000 ] - [ 0.0006155100000000, -0.0007117300000000, -0.0010703100000000 ] - [ -0.0080524600000000, 0.0024301600000000, 0.0023727900000000 ] - [ -0.0000171900000000, -0.0047614400000000, 0.0002721100000000 ] - [ 0.0003733500000000, 0.0037347500000000, -0.0025946500000000 ] - [ -0.0011419000000000, 0.0009515600000000, -0.0009151800000000 ] - [ 0.0015664100000000, -0.0012190200000000, 0.0004654400000000 ] - [ -0.0012257100000000, 0.0002193400000000, -0.0004900000000000 ] - [ 0.0003835600000000, -0.0005987300000000, -0.0005675400000000 ] - [ -0.0015811600000000, 0.0016503400000000, -0.0012838800000000 ] - [ 0.0005291100000000, -0.0003098400000000, 0.0000656000000000 ] - [ 0.0004795500000000, 0.0015122300000000, 0.0015089100000000 ] - [ 0.0002682700000000, -0.0000467500000000, -0.0000317800000000 ] - [ -0.0008522900000000, -0.0030166800000000, -0.0002548000000000 ] - [ -0.0000407000000000, -0.0000630400000000, -0.0001645400000000 ] - [ 0.0016040000000000, 0.0004569300000000, -0.0005970100000000 ] - [ -0.0004508100000000, -0.0013645700000000, 0.0024869000000000 ] - [ -0.0024166000000000, -0.0219765700000000, -0.0047445900000000 ] - [ -0.0022698000000000, 0.0014613700000000, 0.0021818700000000 ] - [ 0.0105983600000000, -0.0039081500000000, 0.0022544600000000 ] - [ -0.0103471000000000, 0.0049225400000000, 0.0068180300000000 ] - [ 0.2212044500000000, 0.0056716800000000, -0.0311503600000000 ] - [ -0.0067471900000000, 0.0009893500000000, 0.0054024000000000 ] - [ -0.0505962000000000, -0.0017777900000000, -0.0107912400000000 ] - [ 0.0013286200000000, 0.0002988400000000, -0.0030143900000000 ] - [ 0.0104035900000000, -0.0037185500000000, -0.0097466400000000 ] - [ -0.0154380800000000, 0.0002475700000000, -0.0003290200000000 ] - [ -0.0115761100000000, 0.0095555800000000, 0.0277626800000000 ] - [ -0.0115017700000000, -0.0152548500000000, 0.0254502700000000 ] - [ -0.0488613100000000, -0.0173135700000000, 0.0112788000000000 ] - [ 0.0028302100000000, 0.0027924600000000, 0.0012915300000000 ] - [ -0.0077566800000000, -0.0022933500000000, -0.0005309300000000 ] - [ 0.0045748800000000, 0.0167779100000000, -0.0171290600000000 ] - [ -0.0110840800000000, -0.0014661600000000, -0.0000817500000000 ] - [ 0.0031390800000000, 0.0015030800000000, -0.0030723700000000 ] - [ 0.0079376300000000, 0.0001103900000000, 0.0011832200000000 ] - [ -0.0008132900000000, 0.0001095300000000, 0.0035566400000000 ] - [ -0.0040020300000000, -0.0030430500000000, 0.0053054200000000 ] - [ 0.0123287400000000, 0.0056886800000000, 0.0029433400000000 ] - [ -0.0029835500000000, 0.0029903600000000, -0.0051854300000000 ] - [ -0.0030217800000000, -0.0040008400000000, -0.0058413600000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0105715100000000, 0.0219087700000000, 0.0129587500000000 ] - [ -0.0015871800000000, 0.0005954000000000, 0.0021041000000000 ] - [ 0.0002457000000000, 0.0008595600000000, -0.0010174500000000 ] - [ 0.0007082800000000, 0.0005754900000000, -0.0009231600000000 ] - [ -0.0005093100000000, 0.0024391400000000, 0.0005877600000000 ] - [ 0.0003887800000000, 0.0010363900000000, 0.0001013700000000 ] - [ 0.0008740400000000, 0.0019430300000000, -0.0013435100000000 ] - [ 0.0036599200000000, 0.0096160100000000, -0.0063738200000000 ] - [ -0.0024202000000000, 0.0007059200000000, -0.0062528800000000 ] - [ -0.0002862700000000, -0.0002722100000000, 0.0007562500000000 ] - [ 0.0007018600000000, -0.0015313300000000, -0.0025326900000000 ] - [ -0.0033808100000000, -0.0007900400000000, 0.0052743300000000 ] - [ -0.0015265800000000, 0.0009096900000000, -0.0033019700000000 ] - [ -0.0021611300000000, 0.0006907100000000, -0.0000028700000000 ] - [ -0.0007768300000000, 0.0111937500000000, -0.0011871000000000 ] - [ -0.0001320800000000, 0.0000528200000000, 0.0000209100000000 ] - [ -0.0036841700000000, 0.0085067500000000, 0.0004236900000000 ] - [ -0.0013813300000000, 0.0043481400000000, -0.0004787500000000 ] - [ 0.0023692800000000, 0.0058050300000000, 0.0025562800000000 ] - [ 0.0001892200000000, 0.0018336700000000, 0.0001000600000000 ] - [ -0.0066026400000000, 0.0056151000000000, -0.0013127700000000 ] - [ -0.0002745800000000, 0.0001959500000000, 0.0002203600000000 ] - [ 0.0051216400000000, 0.0343481900000000, 0.0054036500000000 ] - [ 0.0004438400000000, 0.0000872600000000, -0.0001933900000000 ] - [ -0.0030590000000000, -0.0007964900000000, 0.0005062600000000 ] - [ 0.0071310100000000, 0.0000042100000000, -0.0031587500000000 ] - [ 0.0041670200000000, -0.0022588000000000, 0.0020354500000000 ] - [ -0.0003214500000000, 0.0001738000000000, 0.0002475400000000 ] - [ -0.0056820500000000, -0.0026876200000000, 0.0015519400000000 ] - [ -0.0005187100000000, -0.0008414800000000, 0.0005313000000000 ] - [ 0.0057636100000000, -0.0076328400000000, -0.0020043900000000 ] - [ 0.0006088600000000, -0.0006908600000000, -0.0004268600000000 ] - [ 0.0000071300000000, -0.0011336600000000, -0.0008594000000000 ] - [ 0.0000434900000000, -0.0006103200000000, -0.0002416300000000 ] - [ 0.0008731900000000, 0.0003105800000000, 0.0003221300000000 ] - [ -0.0001888400000000, 0.0011060700000000, -0.0008142400000000 ] - [ -0.0003633200000000, 0.0006679100000000, -0.0007233000000000 ] - [ -0.0093347000000000, 0.0136429200000000, -0.0079646500000000 ] - [ 0.0003837300000000, 0.0013871900000000, 0.0008753300000000 ] - [ 0.0024082000000000, 0.0032943400000000, 0.0042359100000000 ] - [ -0.0011355700000000, 0.0030934200000000, -0.0016425100000000 ] - [ -0.0000838400000000, 0.0010955100000000, -0.0002204400000000 ] - [ 0.0024277700000000, 0.0054946100000000, 0.0029357500000000 ] - [ 0.0006274500000000, 0.0025886100000000, 0.0015779500000000 ] - [ 0.0006468300000000, 0.0008911600000000, 0.0003871000000000 ] - [ -0.0007552700000000, 0.0022208000000000, 0.0036658200000000 ] - [ -0.0008564200000000, 0.0216954200000000, -0.0096156000000000 ] - [ 0.0004095500000000, 0.0008368700000000, -0.0011556500000000 ] - [ -0.0001789700000000, -0.0011790600000000, -0.0001838800000000 ] - [ -0.0000992000000000, -0.0011586200000000, -0.0004619000000000 ] - [ -0.0039750000000000, -0.0086728800000000, 0.0036283800000000 ] - [ 0.0001916900000000, -0.0005544200000000, -0.0000863700000000 ] - [ 0.0002978100000000, -0.0008916800000000, -0.0005748500000000 ] - [ 0.0034565500000000, -0.0029881800000000, -0.0043854200000000 ] - [ -0.0003602700000000, -0.0005093700000000, 0.0006745600000000 ] - [ -0.0008660600000000, -0.0007397800000000, 0.0009924800000000 ] - [ -0.0010448300000000, -0.0008008000000000, 0.0022562800000000 ] - [ 0.0003985300000000, 0.0019566000000000, -0.0060487500000000 ] - [ 0.0006857800000000, -0.0000332900000000, -0.0001408600000000 ] - [ -0.0012149000000000, -0.0013780200000000, -0.0022419900000000 ] - [ -0.0001003200000000, 0.0001224900000000, 0.0000800500000000 ] - [ -0.0052872600000000, -0.0020105700000000, -0.0026222100000000 ] - [ 0.0000203700000000, -0.0014536500000000, -0.0001935700000000 ] - [ -0.0001757300000000, -0.0008502400000000, -0.0000906700000000 ] - [ 0.0006273800000000, -0.0012334300000000, -0.0002715700000000 ] - [ 0.0028516900000000, -0.0052139400000000, 0.0004851100000000 ] - [ -0.0008628600000000, -0.0011920400000000, 0.0000005500000000 ] - [ -0.0046121200000000, -0.0102729400000000, -0.0003956600000000 ] - [ -0.0018472800000000, -0.0046470000000000, 0.0010601100000000 ] - [ -0.0000450600000000, -0.0004688500000000, -0.0002872500000000 ] - [ -0.0013326300000000, -0.0027946500000000, -0.0004046500000000 ] - [ 0.0002854200000000, -0.0005554800000000, -0.0004838900000000 ] - [ -0.0005616600000000, 0.0002206300000000, -0.0007258900000000 ] - [ 0.0049251800000000, 0.0008785000000000, -0.0001538800000000 ] - [ 0.0020615100000000, -0.0003782700000000, 0.0002296200000000 ] - [ -0.0023694800000000, -0.0005667300000000, 0.0036808200000000 ] - [ 0.0068664800000000, 0.0126215200000000, 0.0046820600000000 ] - [ 0.0004955000000000, 0.0003340500000000, 0.0004682700000000 ] - [ -0.0018429300000000, 0.0009021800000000, 0.0000801000000000 ] - [ -0.0004759800000000, 0.0007506000000000, -0.0005308000000000 ] - [ -0.0001992700000000, 0.0008955600000000, 0.0005259500000000 ] - [ -0.0026919500000000, 0.0329857900000000, 0.0158940400000000 ] - [ 0.0012380100000000, -0.0044958200000000, -0.0000327200000000 ] - [ -0.0005775100000000, -0.0028028700000000, 0.0018763300000000 ] - [ 0.0009540400000000, -0.0027905600000000, 0.0021072300000000 ] - [ 0.0002040200000000, -0.0008205600000000, 0.0001119300000000 ] - [ -0.0016456200000000, -0.0052741300000000, -0.0001125600000000 ] - [ 0.0005441900000000, -0.0002961800000000, -0.0002128400000000 ] - [ 0.0044280200000000, -0.0102065700000000, 0.0070823500000000 ] - [ 0.0006019000000000, -0.0013931200000000, 0.0011022500000000 ] - [ -0.0020812900000000, -0.0063072200000000, -0.0044513200000000 ] - [ -0.0007662500000000, -0.0015322000000000, -0.0012058500000000 ] - [ 0.0015483200000000, -0.0067157600000000, -0.0021987000000000 ] - [ -0.0004162100000000, -0.0005359500000000, -0.0001645400000000 ] - [ 0.0002083000000000, -0.0004393700000000, -0.0002352100000000 ] - [ 0.0001791700000000, -0.0024471300000000, 0.0032376000000000 ] - [ 0.0263626800000000, 0.0422788400000000, 0.0036845000000000 ] - [ -0.0003582100000000, 0.0031479000000000, 0.0005376200000000 ] - [ 0.0037118200000000, 0.0057494000000000, -0.0280238800000000 ] - [ -0.0047049700000000, -0.0036198400000000, 0.0029371000000000 ] - [ -0.0050815100000000, -0.2292540100000000, -0.0066710400000000 ] - [ -0.0005781900000000, -0.0014967700000000, -0.0004629600000000 ] - [ -0.0020970700000000, -0.0106904100000000, -0.0004972300000000 ] - [ -0.0001148400000000, -0.0044284800000000, -0.0018259200000000 ] - [ 0.0033047300000000, -0.0092304000000000, 0.0071263600000000 ] - [ -0.0006754700000000, -0.0048700300000000, 0.0011684200000000 ] - [ -0.0148133500000000, -0.0052548700000000, 0.0180614700000000 ] - [ 0.0099989500000000, -0.0052213200000000, -0.0141852800000000 ] - [ 0.0194724800000000, -0.0010063000000000, -0.0060146300000000 ] - [ -0.0010631800000000, -0.0036428100000000, 0.0028301300000000 ] - [ -0.0000567400000000, 0.0002908300000000, 0.0008849600000000 ] - [ -0.0098179900000000, 0.0231996100000000, -0.0204800400000000 ] - [ 0.0018814500000000, 0.0063792100000000, -0.0007656800000000 ] - [ -0.0010946800000000, 0.0062791800000000, -0.0017754200000000 ] - [ -0.0002592600000000, 0.0247750300000000, 0.0001444600000000 ] - [ -0.0003069600000000, 0.0051895700000000, 0.0016475600000000 ] - [ 0.0026386300000000, 0.0014771500000000, -0.0011836600000000 ] - [ -0.0061844000000000, 0.0434868200000000, 0.0235039500000000 ] - [ -0.0036175100000000, 0.0044303900000000, -0.0002508700000000 ] - [ 0.0034077400000000, 0.0044402100000000, 0.0026196300000000 ]- atom: 101 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0104817300000000, -0.0227709000000000, -0.0130542100000000 ] - [ 0.0009159100000000, -0.0012013000000000, -0.0014257500000000 ] - [ 0.0004103000000000, -0.0014807000000000, 0.0003631700000000 ] - [ -0.0000457500000000, -0.0011859500000000, 0.0002569000000000 ] - [ 0.0011803900000000, -0.0018490600000000, -0.0012850200000000 ] - [ 0.0002733000000000, -0.0004264000000000, -0.0007648500000000 ] - [ -0.0015316400000000, -0.0013293100000000, 0.0020016500000000 ] - [ -0.0044115000000000, -0.0089757100000000, 0.0071647200000000 ] - [ 0.0016551400000000, -0.0007837400000000, 0.0069241900000000 ] - [ -0.0004980100000000, 0.0002017900000000, -0.0001304800000000 ] - [ 0.0000804000000000, 0.0014544200000000, 0.0019001900000000 ] - [ 0.0041966900000000, 0.0006947900000000, -0.0059631000000000 ] - [ 0.0015077600000000, -0.0003113900000000, 0.0033037700000000 ] - [ 0.0021519900000000, -0.0000863700000000, -0.0000006700000000 ] - [ 0.0007025500000000, -0.0118732900000000, 0.0011740400000000 ] - [ 0.0001302500000000, -0.0006620200000000, -0.0000215300000000 ] - [ 0.0045041500000000, -0.0084461200000000, -0.0007551700000000 ] - [ 0.0021870000000000, -0.0042756100000000, 0.0001624500000000 ] - [ -0.0031957200000000, -0.0057560800000000, -0.0022358800000000 ] - [ -0.0010136400000000, -0.0017810400000000, 0.0002288900000000 ] - [ 0.0058261600000000, -0.0057266600000000, 0.0016471600000000 ] - [ -0.0005506500000000, -0.0002465700000000, 0.0001056900000000 ] - [ -0.0055741300000000, -0.0371909300000000, -0.0062542100000000 ] - [ 0.0003796000000000, -0.0001395700000000, -0.0001330100000000 ] - [ 0.0034554200000000, 0.0012440500000000, -0.0014510200000000 ] - [ -0.0066908200000000, 0.0004464100000000, 0.0021927900000000 ] - [ -0.0045627400000000, 0.0027089900000000, -0.0010776500000000 ] - [ -0.0000769500000000, 0.0002733100000000, 0.0006994500000000 ] - [ 0.0053206500000000, 0.0022524800000000, -0.0006108700000000 ] - [ 0.0001209400000000, 0.0003965500000000, 0.0004153700000000 ] - [ -0.0053802900000000, 0.0072242600000000, 0.0010719900000000 ] - [ -0.0002120100000000, 0.0002442100000000, -0.0005194900000000 ] - [ -0.0000067400000000, 0.0011293400000000, 0.0008600300000000 ] - [ -0.0000425100000000, 0.0006003000000000, 0.0002368000000000 ] - [ -0.0008722100000000, -0.0002816500000000, -0.0003388800000000 ] - [ 0.0001879700000000, -0.0010991300000000, 0.0008112200000000 ] - [ -0.0003407000000000, 0.0001128000000000, -0.0003520500000000 ] - [ 0.0092602300000000, -0.0134149900000000, 0.0076854800000000 ] - [ 0.0003152800000000, -0.0006222500000000, 0.0001869700000000 ] - [ -0.0017032200000000, -0.0025183800000000, -0.0031615600000000 ] - [ 0.0018529000000000, -0.0038875100000000, 0.0027298200000000 ] - [ 0.0007900100000000, -0.0018780500000000, 0.0012954000000000 ] - [ -0.0031250400000000, -0.0062826000000000, -0.0040226300000000 ] - [ -0.0013272400000000, -0.0033596500000000, -0.0026360300000000 ] - [ -0.0014404500000000, -0.0008035000000000, 0.0002576900000000 ] - [ -0.0000283900000000, -0.0021547500000000, -0.0030462800000000 ] - [ 0.0016882800000000, -0.0209190900000000, 0.0078096700000000 ] - [ 0.0003728300000000, -0.0007672600000000, 0.0005333000000000 ] - [ -0.0004817900000000, 0.0005734600000000, 0.0008525800000000 ] - [ -0.0005665500000000, 0.0005485300000000, 0.0011256500000000 ] - [ 0.0046166300000000, 0.0080199900000000, -0.0042986100000000 ] - [ 0.0004744300000000, -0.0000533800000000, -0.0005830500000000 ] - [ 0.0003512200000000, 0.0015090100000000, -0.0000740500000000 ] - [ -0.0027745200000000, 0.0035858300000000, 0.0036929000000000 ] - [ -0.0003023600000000, 0.0011196800000000, -0.0000059800000000 ] - [ 0.0001996600000000, 0.0013497900000000, -0.0003252300000000 ] - [ 0.0002603800000000, 0.0007474400000000, -0.0016481800000000 ] - [ -0.0011765600000000, -0.0020063900000000, 0.0066368800000000 ] - [ 0.0000981800000000, -0.0000297600000000, -0.0004810300000000 ] - [ 0.0019940300000000, 0.0013305600000000, 0.0016392600000000 ] - [ 0.0001033000000000, 0.0004891300000000, -0.0000804900000000 ] - [ 0.0052545900000000, 0.0026135900000000, 0.0026034300000000 ] - [ -0.0000415800000000, 0.0008445900000000, 0.0001916600000000 ] - [ 0.0001768800000000, 0.0002397200000000, 0.0000892300000000 ] - [ 0.0002025100000000, 0.0012790500000000, -0.0000522700000000 ] - [ -0.0020309100000000, 0.0052610500000000, -0.0008161300000000 ] - [ 0.0000361500000000, 0.0012375600000000, 0.0003261000000000 ] - [ 0.0037724900000000, 0.0103005100000000, 0.0007058400000000 ] - [ 0.0009832300000000, 0.0046381000000000, -0.0007349100000000 ] - [ -0.0007793500000000, 0.0004224600000000, 0.0006102100000000 ] - [ 0.0021667300000000, 0.0027697100000000, 0.0000813500000000 ] - [ 0.0005408300000000, 0.0005097300000000, 0.0001559400000000 ] - [ 0.0009587200000000, 0.0002189400000000, -0.0002202100000000 ] - [ -0.0045422700000000, -0.0004442700000000, -0.0007929300000000 ] - [ -0.0024442100000000, 0.0008135900000000, 0.0007167100000000 ] - [ 0.0019985100000000, 0.0009875600000000, -0.0027421900000000 ] - [ -0.0067662400000000, -0.0130153700000000, -0.0037385400000000 ] - [ -0.0008849000000000, -0.0007740000000000, 0.0004781400000000 ] - [ 0.0022316900000000, -0.0013419100000000, -0.0010283100000000 ] - [ 0.0008673000000000, -0.0011911700000000, -0.0004157200000000 ] - [ 0.0001987700000000, -0.0008912600000000, -0.0005244300000000 ] - [ 0.0023314600000000, -0.0306507800000000, -0.0142154000000000 ] - [ -0.0012533200000000, 0.0044617700000000, 0.0000613300000000 ] - [ 0.0005775700000000, 0.0027812600000000, -0.0018689100000000 ] - [ -0.0016625700000000, 0.0035811800000000, -0.0031858100000000 ] - [ -0.0009076800000000, 0.0016107400000000, -0.0011906800000000 ] - [ 0.0023514900000000, 0.0060744100000000, 0.0012206700000000 ] - [ 0.0001662000000000, 0.0010833200000000, 0.0012888800000000 ] - [ -0.0037125100000000, 0.0094208700000000, -0.0060151900000000 ] - [ 0.0001036800000000, 0.0006089400000000, -0.0000252000000000 ] - [ 0.0013939500000000, 0.0055448600000000, 0.0033983700000000 ] - [ 0.0000577400000000, 0.0007454100000000, 0.0001265800000000 ] - [ -0.0023555500000000, 0.0067926800000000, 0.0027971600000000 ] - [ -0.0003660700000000, 0.0005987300000000, 0.0007840600000000 ] - [ 0.0005755200000000, 0.0005012500000000, -0.0003824500000000 ] - [ 0.0006032500000000, 0.0025120500000000, -0.0038633000000000 ] - [ -0.0266265300000000, -0.0408852600000000, -0.0037217000000000 ] - [ 0.0003628000000000, -0.0015254100000000, -0.0005339000000000 ] - [ -0.0037036500000000, -0.0074162800000000, 0.0279776700000000 ] - [ 0.0046884600000000, 0.0019581300000000, -0.0029428200000000 ] - [ 0.0039310300000000, 0.2318519300000000, 0.0055109400000000 ] - [ -0.0006671300000000, 0.0035701400000000, -0.0004865700000000 ] - [ 0.0034858200000000, 0.0128232800000000, 0.0014883400000000 ] - [ 0.0013642700000000, 0.0065042300000000, 0.0027752900000000 ] - [ -0.0020657500000000, 0.0072068100000000, -0.0061860400000000 ] - [ 0.0019278700000000, 0.0028167000000000, -0.0002320100000000 ] - [ 0.0135606500000000, 0.0032503400000000, -0.0189740400000000 ] - [ -0.0111801200000000, 0.0032841600000000, 0.0131652200000000 ] - [ -0.0195381800000000, 0.0025147600000000, 0.0060349000000000 ] - [ 0.0010557900000000, 0.0052257000000000, -0.0028210500000000 ] - [ 0.0000473600000000, -0.0018801600000000, -0.0008824900000000 ] - [ 0.0098595900000000, -0.0247599400000000, 0.0205642700000000 ] - [ -0.0031348600000000, -0.0043134100000000, -0.0001852900000000 ] - [ -0.0001479500000000, -0.0042014600000000, 0.0008286200000000 ] - [ 0.0016056100000000, -0.0227074800000000, 0.0007421300000000 ] - [ 0.0015384000000000, -0.0031009700000000, -0.0006812800000000 ] - [ -0.0013865100000000, -0.0035716600000000, 0.0021303600000000 ] - [ 0.0073777300000000, -0.0453924600000000, -0.0223489100000000 ] - [ 0.0023474300000000, -0.0065430800000000, -0.0007094300000000 ] - [ -0.0046177300000000, -0.0065335500000000, -0.0035644200000000 ]- atom: 101 displacement: [ -0.0058932745627231, 0.0000000000000000, 0.0080789426862902 ] forces: - [ -0.0240422200000000, 0.0219103000000000, 0.0289666000000000 ] - [ 0.0051172600000000, -0.0029008500000000, -0.0070472800000000 ] - [ 0.0028967800000000, 0.0002169000000000, -0.0007557300000000 ] - [ 0.0002937100000000, 0.0001243200000000, -0.0029727100000000 ] - [ -0.0026394400000000, 0.0018656300000000, 0.0046137700000000 ] - [ 0.0009608600000000, -0.0001769700000000, -0.0012359100000000 ] - [ 0.0053654200000000, 0.0032321300000000, -0.0070836200000000 ] - [ -0.0205583600000000, 0.0021977900000000, 0.0339056900000000 ] - [ -0.0020685100000000, -0.0018885900000000, 0.0041791100000000 ] - [ 0.0001910600000000, 0.0006498000000000, -0.0011922100000000 ] - [ 0.0011435100000000, -0.0043915600000000, -0.0073659700000000 ] - [ 0.0019275100000000, 0.0068136400000000, 0.0049519400000000 ] - [ -0.0072854000000000, -0.0017463200000000, -0.0055908500000000 ] - [ 0.0080772100000000, 0.0008794800000000, 0.0011449500000000 ] - [ -0.0121600900000000, 0.0023460000000000, 0.0064486600000000 ] - [ 0.0005921100000000, -0.0003495300000000, -0.0011061000000000 ] - [ 0.0008756200000000, 0.0026453600000000, -0.0064696200000000 ] - [ 0.0077409300000000, -0.0061193700000000, -0.0026975500000000 ] - [ -0.0048022600000000, -0.0033373300000000, -0.0034789400000000 ] - [ 0.0020816000000000, 0.0014618300000000, 0.0005430000000000 ] - [ 0.0007062000000000, 0.0019204600000000, 0.0022271300000000 ] - [ -0.0006973400000000, 0.0002385400000000, -0.0008698800000000 ] - [ -0.0067262900000000, -0.0038422900000000, 0.0068883600000000 ] - [ 0.0015082800000000, 0.0005593900000000, -0.0013290300000000 ] - [ 0.0043517600000000, 0.0023884900000000, -0.0020655500000000 ] - [ 0.0034429100000000, -0.0016147000000000, -0.0019500700000000 ] - [ -0.0071166300000000, 0.0031508200000000, 0.0005249100000000 ] - [ 0.0026843800000000, -0.0005819800000000, 0.0000545300000000 ] - [ 0.0022171600000000, 0.0008527600000000, 0.0011262000000000 ] - [ -0.0008637800000000, -0.0004110400000000, -0.0004634300000000 ] - [ -0.0048223400000000, 0.0009351100000000, 0.0018876400000000 ] - [ 0.0026685600000000, -0.0007579200000000, -0.0015204300000000 ] - [ -0.0003768800000000, -0.0015784400000000, -0.0014790800000000 ] - [ 0.0005414000000000, 0.0009766400000000, 0.0009082700000000 ] - [ 0.0000807400000000, -0.0028232700000000, 0.0024966200000000 ] - [ -0.0002338600000000, 0.0004521800000000, -0.0005818700000000 ] - [ 0.0002074400000000, 0.0009196900000000, -0.0019401200000000 ] - [ -0.0034311900000000, -0.0025770300000000, 0.0108158900000000 ] - [ 0.0024293200000000, 0.0022337000000000, 0.0028510100000000 ] - [ -0.0020572300000000, -0.0010240200000000, -0.0019926900000000 ] - [ 0.0047082700000000, -0.0045689100000000, 0.0054345900000000 ] - [ -0.0016264400000000, 0.0017541100000000, -0.0025467700000000 ] - [ 0.0066313500000000, 0.0024232700000000, -0.0005967200000000 ] - [ -0.0021701200000000, -0.0046695600000000, -0.0078976500000000 ] - [ 0.0025240400000000, -0.0004919300000000, 0.0012521600000000 ] - [ -0.0005121900000000, -0.0022953900000000, -0.0056725000000000 ] - [ -0.0056020600000000, -0.0129989600000000, 0.0187710100000000 ] - [ 0.0015934600000000, 0.0010333700000000, -0.0035654200000000 ] - [ 0.0000897100000000, -0.0002051700000000, 0.0010245900000000 ] - [ -0.0005840200000000, -0.0004595600000000, -0.0006138700000000 ] - [ -0.0051021300000000, -0.0034915700000000, 0.0066289600000000 ] - [ 0.0025968900000000, 0.0008140000000000, -0.0034213100000000 ] - [ 0.0013757100000000, 0.0000338400000000, -0.0008709300000000 ] - [ 0.0019489200000000, -0.0008263700000000, -0.0031231500000000 ] - [ -0.0007600700000000, 0.0005210000000000, -0.0003945000000000 ] - [ -0.0001122000000000, 0.0004357100000000, 0.0011655500000000 ] - [ 0.0011643400000000, 0.0023556500000000, -0.0024109800000000 ] - [ -0.0006653100000000, -0.0007425700000000, -0.0041597400000000 ] - [ 0.0001006100000000, -0.0009718200000000, -0.0025896400000000 ] - [ 0.0010667900000000, 0.0033399500000000, 0.0053026600000000 ] - [ 0.0016640800000000, 0.0002758200000000, -0.0000407000000000 ] - [ -0.0052197000000000, -0.0002207300000000, -0.0006610600000000 ] - [ 0.0024864300000000, -0.0001806700000000, 0.0011267000000000 ] - [ -0.0017389400000000, -0.0001707400000000, -0.0012057200000000 ] - [ 0.0007945300000000, -0.0002630700000000, -0.0001048300000000 ] - [ -0.0011834000000000, 0.0018436500000000, -0.0002483100000000 ] - [ 0.0006809400000000, 0.0005753900000000, -0.0001647900000000 ] - [ -0.0021784600000000, -0.0011638800000000, 0.0003669500000000 ] - [ -0.0003797400000000, 0.0051537500000000, 0.0005811800000000 ] - [ -0.0001092700000000, -0.0004163200000000, -0.0008478300000000 ] - [ 0.0038531000000000, 0.0042846700000000, 0.0008808000000000 ] - [ -0.0011394300000000, -0.0016788000000000, -0.0013493200000000 ] - [ -0.0007134000000000, 0.0000165000000000, -0.0006731500000000 ] - [ -0.0018210900000000, -0.0004082800000000, 0.0007357700000000 ] - [ 0.0074555000000000, -0.0026403600000000, -0.0006958800000000 ] - [ -0.0067777500000000, 0.0054722200000000, -0.0017795200000000 ] - [ -0.0166700900000000, -0.0052219900000000, 0.0035975400000000 ] - [ 0.0016967500000000, 0.0000477300000000, -0.0008819000000000 ] - [ 0.0084702400000000, -0.0025832400000000, -0.0008900800000000 ] - [ -0.0025420800000000, 0.0002321200000000, -0.0018064300000000 ] - [ 0.0009956600000000, -0.0013196900000000, -0.0018724900000000 ] - [ -0.0070334200000000, 0.0165936800000000, 0.0167154300000000 ] - [ 0.0005860600000000, -0.0087413500000000, 0.0022258100000000 ] - [ 0.0012673000000000, 0.0065582000000000, -0.0045052100000000 ] - [ -0.0027932200000000, 0.0047208100000000, -0.0048044700000000 ] - [ 0.0016110700000000, -0.0016845400000000, 0.0015321200000000 ] - [ 0.0016382500000000, 0.0052967200000000, 0.0021524300000000 ] - [ 0.0005915200000000, -0.0006607000000000, -0.0008728100000000 ] - [ 0.0007924700000000, -0.0019379700000000, 0.0031056700000000 ] - [ 0.0004386400000000, 0.0003592200000000, -0.0009632500000000 ] - [ -0.0000030500000000, 0.0014353800000000, 0.0016420400000000 ] - [ -0.0005261600000000, -0.0010519100000000, -0.0014871400000000 ] - [ -0.0015696800000000, 0.0019790400000000, 0.0058724300000000 ] - [ 0.0000191400000000, -0.0010059300000000, -0.0022708500000000 ] - [ 0.0011723200000000, -0.0003980500000000, 0.0006773800000000 ] - [ -0.0002479300000000, 0.0016376200000000, -0.0031327700000000 ] - [ 0.0022523300000000, -0.0078785200000000, -0.0145891900000000 ] - [ -0.0023064000000000, 0.0016299400000000, 0.0075363900000000 ] - [ 0.0047476300000000, -0.0196504800000000, 0.0283712200000000 ] - [ -0.0126450100000000, 0.0055723600000000, 0.0030636300000000 ] - [ 0.1546525200000000, -0.0010403300000000, -0.1913768300000000 ] - [ -0.0089522600000000, 0.0010286600000000, 0.0111218400000000 ] - [ -0.0203635700000000, 0.0001995600000000, -0.0127546500000000 ] - [ 0.0038677000000000, 0.0024600600000000, 0.0088172000000000 ] - [ 0.0145748900000000, 0.0027462900000000, 0.0049014900000000 ] - [ -0.0081969500000000, 0.0002883500000000, -0.0025708300000000 ] - [ -0.0278500800000000, 0.0161774900000000, 0.0374999700000000 ] - [ -0.0299491400000000, -0.0244896400000000, 0.0363688700000000 ] - [ -0.0313731300000000, -0.0125754500000000, -0.0031201300000000 ] - [ 0.0028370900000000, 0.0037432600000000, 0.0123883200000000 ] - [ -0.0058731000000000, -0.0002249300000000, 0.0019393600000000 ] - [ 0.0142999800000000, -0.0101907500000000, 0.0001358300000000 ] - [ -0.0070885500000000, -0.0006702300000000, -0.0046210900000000 ] - [ 0.0036983700000000, 0.0002702300000000, 0.0061365700000000 ] - [ 0.0043402100000000, 0.0007262900000000, -0.0106179400000000 ] - [ -0.0027178200000000, -0.0004478700000000, 0.0084608800000000 ] - [ -0.0059960400000000, -0.0035603800000000, 0.0063009100000000 ] - [ 0.0054876900000000, 0.0214720100000000, 0.0059422400000000 ] - [ 0.0023374000000000, -0.0011768600000000, -0.0019576700000000 ] - [ 0.0017635700000000, -0.0029821600000000, -0.0023921300000000 ]- atom: 101 displacement: [ 0.0058932745627231, 0.0000000000000000, -0.0080789426862902 ] forces: - [ 0.0250828100000000, -0.0243378200000000, -0.0304150800000000 ] - [ -0.0057605000000000, 0.0022867800000000, 0.0076956100000000 ] - [ -0.0022453200000000, -0.0008328200000000, 0.0001052000000000 ] - [ 0.0003687800000000, -0.0007322600000000, 0.0023058500000000 ] - [ 0.0033057200000000, -0.0012672900000000, -0.0053163100000000 ] - [ -0.0002992500000000, 0.0007884600000000, 0.0005736200000000 ] - [ -0.0060426200000000, -0.0026321700000000, 0.0077744400000000 ] - [ 0.0180249300000000, -0.0023050700000000, -0.0304520300000000 ] - [ 0.0012886000000000, 0.0018311000000000, -0.0036009300000000 ] - [ -0.0009671300000000, -0.0007191500000000, 0.0018195100000000 ] - [ -0.0003651900000000, 0.0043445300000000, 0.0067726400000000 ] - [ -0.0011483700000000, -0.0068200900000000, -0.0055061900000000 ] - [ 0.0073230100000000, 0.0023689500000000, 0.0056231000000000 ] - [ -0.0080388600000000, -0.0002693600000000, -0.0011367400000000 ] - [ 0.0117102400000000, -0.0029047000000000, -0.0066558300000000 ] - [ -0.0005832100000000, -0.0002559100000000, 0.0011110200000000 ] - [ -0.0000411100000000, -0.0026363000000000, 0.0061911200000000 ] - [ -0.0068563800000000, 0.0061292900000000, 0.0023492400000000 ] - [ 0.0039919200000000, 0.0033800900000000, 0.0038116800000000 ] - [ -0.0028977500000000, -0.0014121200000000, -0.0002139600000000 ] - [ -0.0015547000000000, -0.0019634300000000, -0.0018955000000000 ] - [ -0.0001248400000000, -0.0002855300000000, 0.0011987900000000 ] - [ 0.0075548500000000, 0.0037736000000000, -0.0072510000000000 ] - [ -0.0006777000000000, -0.0005992200000000, 0.0010059300000000 ] - [ -0.0039560600000000, -0.0019462400000000, 0.0011155700000000 ] - [ -0.0030679900000000, 0.0020379800000000, 0.0010032100000000 ] - [ 0.0067331500000000, -0.0027051200000000, 0.0004166600000000 ] - [ -0.0030682800000000, 0.0010276500000000, 0.0008975600000000 ] - [ -0.0026367800000000, -0.0013080500000000, -0.0001654700000000 ] - [ 0.0004752200000000, -0.0000346700000000, 0.0014160700000000 ] - [ 0.0052463300000000, -0.0014044100000000, -0.0028527800000000 ] - [ -0.0022748200000000, 0.0003113500000000, 0.0005687300000000 ] - [ 0.0003780600000000, 0.0015813200000000, 0.0014787700000000 ] - [ -0.0005397400000000, -0.0009745800000000, -0.0009064600000000 ] - [ -0.0000851700000000, 0.0028413500000000, -0.0025098800000000 ] - [ 0.0002340600000000, -0.0004588200000000, 0.0005891200000000 ] - [ -0.0009148000000000, -0.0001240200000000, 0.0008595700000000 ] - [ 0.0028168200000000, 0.0032365600000000, -0.0118246700000000 ] - [ -0.0017399900000000, -0.0014587700000000, -0.0017943700000000 ] - [ 0.0027653400000000, 0.0018334900000000, 0.0030927000000000 ] - [ -0.0040000600000000, 0.0037762800000000, -0.0043634700000000 ] - [ 0.0023273000000000, -0.0025420200000000, 0.0036146800000000 ] - [ -0.0073869300000000, -0.0032467000000000, -0.0004951500000000 ] - [ 0.0014622300000000, 0.0038619200000000, 0.0067806700000000 ] - [ -0.0033019200000000, 0.0005684300000000, -0.0006025100000000 ] - [ -0.0002658700000000, 0.0023603100000000, 0.0062986100000000 ] - [ 0.0062853000000000, 0.0141175300000000, -0.0204927500000000 ] - [ -0.0008080600000000, -0.0009731400000000, 0.0029488900000000 ] - [ -0.0007519400000000, -0.0004033300000000, -0.0003563400000000 ] - [ -0.0000784600000000, -0.0001485000000000, 0.0012906300000000 ] - [ 0.0057752400000000, 0.0028960500000000, -0.0073107900000000 ] - [ -0.0019397600000000, -0.0014246600000000, 0.0027534100000000 ] - [ -0.0007099100000000, 0.0005730400000000, 0.0001907100000000 ] - [ -0.0013050200000000, 0.0014447500000000, 0.0024721500000000 ] - [ 0.0001029000000000, 0.0000883500000000, 0.0010578300000000 ] - [ -0.0005452200000000, 0.0001726900000000, -0.0004954600000000 ] - [ -0.0019488700000000, -0.0024230800000000, 0.0030181300000000 ] - [ -0.0001219600000000, 0.0006444600000000, 0.0047924800000000 ] - [ 0.0006796200000000, 0.0008999100000000, 0.0019588900000000 ] - [ -0.0002785100000000, -0.0034019500000000, -0.0059212600000000 ] - [ -0.0016760600000000, 0.0003295800000000, 0.0000360300000000 ] - [ 0.0052317300000000, 0.0008268200000000, 0.0006702900000000 ] - [ -0.0024858100000000, -0.0004234400000000, -0.0011299900000000 ] - [ 0.0017353800000000, -0.0004333200000000, 0.0012051200000000 ] - [ 0.0000254300000000, 0.0003146300000000, -0.0002232600000000 ] - [ 0.0020215300000000, -0.0018151500000000, -0.0000725800000000 ] - [ -0.0015095500000000, -0.0005318100000000, 0.0004874900000000 ] - [ 0.0013454500000000, 0.0012083000000000, -0.0000379500000000 ] - [ -0.0004459800000000, -0.0052000100000000, -0.0002650700000000 ] - [ -0.0007160200000000, 0.0003663000000000, 0.0011718900000000 ] - [ -0.0030272700000000, -0.0043306300000000, -0.0012062800000000 ] - [ 0.0019612400000000, 0.0016269600000000, 0.0010231900000000 ] - [ 0.0011049900000000, 0.0004317500000000, -0.0002825100000000 ] - [ 0.0022452800000000, 0.0008587500000000, -0.0016855200000000 ] - [ -0.0078827100000000, 0.0031033600000000, 0.0016494500000000 ] - [ 0.0063141100000000, -0.0049753500000000, 0.0027284100000000 ] - [ 0.0171077800000000, 0.0051451700000000, -0.0024633900000000 ] - [ -0.0020947100000000, -0.0004998000000000, 0.0018290400000000 ] - [ -0.0080952100000000, 0.0021388600000000, -0.0000623600000000 ] - [ 0.0029293300000000, -0.0006807300000000, 0.0008540600000000 ] - [ -0.0009964600000000, 0.0013142600000000, 0.0018704000000000 ] - [ 0.0070698100000000, -0.0157226300000000, -0.0163937700000000 ] - [ -0.0005858100000000, 0.0087911900000000, -0.0022426300000000 ] - [ -0.0012636400000000, -0.0065270900000000, 0.0044890900000000 ] - [ 0.0020929900000000, -0.0039357800000000, 0.0037329100000000 ] - [ -0.0023103200000000, 0.0024678000000000, -0.0025989500000000 ] - [ -0.0009334400000000, -0.0045156000000000, -0.0010877300000000 ] - [ 0.0001110200000000, 0.0014497200000000, 0.0019475200000000 ] - [ -0.0000902700000000, 0.0011400500000000, -0.0020199200000000 ] - [ 0.0002655900000000, -0.0011495200000000, 0.0020391500000000 ] - [ -0.0007096200000000, -0.0022440100000000, -0.0027355400000000 ] - [ -0.0001709400000000, 0.0002678700000000, 0.0004206400000000 ] - [ 0.0007998800000000, -0.0019342800000000, -0.0052744700000000 ] - [ -0.0008003000000000, 0.0010745400000000, 0.0028880800000000 ] - [ -0.0003945700000000, 0.0004686700000000, -0.0013045900000000 ] - [ 0.0010229600000000, -0.0015791600000000, 0.0025365900000000 ] - [ -0.0021358700000000, 0.0096041500000000, 0.0145734300000000 ] - [ 0.0023008400000000, -0.0000487100000000, -0.0075682800000000 ] - [ -0.0048181200000000, 0.0181573200000000, -0.0283892300000000 ] - [ 0.0126060000000000, -0.0071133400000000, -0.0030868400000000 ] - [ -0.1561995700000000, 0.0034829700000000, 0.1905834800000000 ] - [ 0.0077232400000000, 0.0010586700000000, -0.0120758600000000 ] - [ 0.0217283300000000, 0.0018831500000000, 0.0136915000000000 ] - [ -0.0026436000000000, -0.0003877800000000, -0.0079121600000000 ] - [ -0.0134072100000000, -0.0048400800000000, -0.0039155000000000 ] - [ 0.0093948800000000, -0.0023741300000000, 0.0034968700000000 ] - [ 0.0267847600000000, -0.0183980300000000, -0.0386650500000000 ] - [ 0.0284827000000000, 0.0221575400000000, -0.0370278100000000 ] - [ 0.0313806200000000, 0.0142130700000000, 0.0032208700000000 ] - [ -0.0028221900000000, -0.0021159500000000, -0.0123611100000000 ] - [ 0.0059113800000000, -0.0013740600000000, -0.0019260100000000 ] - [ -0.0142922700000000, 0.0086933100000000, -0.0002734200000000 ] - [ 0.0058733500000000, 0.0027514800000000, 0.0036816200000000 ] - [ -0.0049400600000000, 0.0018129000000000, -0.0070972000000000 ] - [ -0.0031541600000000, 0.0013394900000000, 0.0116311900000000 ] - [ 0.0039635500000000, 0.0025170500000000, -0.0075253700000000 ] - [ 0.0072481700000000, 0.0014913800000000, -0.0053526300000000 ] - [ -0.0042060500000000, -0.0235606100000000, -0.0050822100000000 ] - [ -0.0035586700000000, -0.0009073000000000, 0.0010445400000000 ] - [ -0.0030193100000000, 0.0009063300000000, 0.0014244800000000 ]