# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4a5babd-4fc1-4fc6-93f1-8805d73b8e66/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 TbCO3 / P2_1/m (11) / materials id 755605](https://mdr.nims.go.jp/datasets/f3196602-c765-4c74-be3e-600baa0d9b7f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.245839150000000, 0.000000000000000, 0.002420450000000 ] # a - [ 0.000000000000000, 4.837946450000000, 0.000000000000000 ] # b - [ 0.021006930000000, 0.000000000000000, 7.954564140000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.757229560000000, 0.250000000000000, 0.100220350000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.749768530000000, 0.750000000000000, 0.567542440000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.250231470000000, 0.250000000000000, 0.432457560000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.242770440000000, 0.750000000000000, 0.899779650000000 ] mass: 158.925350 - symbol: C # 5 coordinates: [ 0.807104590000000, 0.250000000000000, 0.747342270000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.493255050000000, 0.750000000000000, 0.244465670000000 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.506744950000000, 0.250000000000000, 0.755534330000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.192895410000000, 0.750000000000000, 0.252657730000000 ] mass: 12.010700 - symbol: O # 9 coordinates: [ 0.888878900000000, 0.488100630000000, 0.825757250000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.888878900000000, 0.011899370000000, 0.825757250000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.873721030000000, 0.250000000000000, 0.575743090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.579900150000000, 0.750000000000000, 0.081203940000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.583608300000000, 0.514878370000000, 0.328222800000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.583608300000000, 0.985121630000000, 0.328222800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.416391700000000, 0.014878370000000, 0.671777200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.416391700000000, 0.485121630000000, 0.671777200000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.420099850000000, 0.250000000000000, 0.918796060000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.126278970000000, 0.750000000000000, 0.424256910000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.111121100000000, 0.988100630000000, 0.174242750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.111121100000000, 0.511899370000000, 0.174242750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.190627503038588, 0.000000000000000, -0.000503421500151 ] # a* - [ 0.000000000000000, 0.206699270100437, 0.000000000000000 ] # b* - [ -0.000058004980739, 0.000000000000000, 0.125714143591854 ] # c*unit_cell: lattice: - [ 5.245839150000000, 0.000000000000000, 0.002420450000000 ] # a - [ 0.000000000000000, 4.837946450000000, 0.000000000000000 ] # b - [ 0.021006930000000, 0.000000000000000, 7.954564140000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.757229560000000, 0.250000000000000, 0.100220350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.749768530000000, 0.750000000000000, 0.567542440000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.250231470000000, 0.250000000000000, 0.432457560000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.242770440000000, 0.750000000000000, 0.899779650000000 ] mass: 158.925350 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.807104590000000, 0.250000000000000, 0.747342270000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.493255050000000, 0.750000000000000, 0.244465670000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.506744950000000, 0.250000000000000, 0.755534330000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.192895410000000, 0.750000000000000, 0.252657730000000 ] mass: 12.010700 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.888878900000000, 0.488100630000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.888878900000000, 0.011899370000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.873721030000000, 0.250000000000000, 0.575743090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.579900150000000, 0.750000000000000, 0.081203940000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.583608300000000, 0.514878370000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.583608300000000, 0.985121630000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.416391700000000, 0.014878370000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.416391700000000, 0.485121630000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.420099850000000, 0.250000000000000, 0.918796060000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.126278970000000, 0.750000000000000, 0.424256910000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.111121100000000, 0.988100630000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.111121100000000, 0.511899370000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.491678300000000, 0.000000000000000, 0.004840900000000 ] # a - [ 0.000000000000000, 9.675892899999999, 0.000000000000000 ] # b - [ 0.021006930000000, 0.000000000000000, 7.954564140000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.378614780000000, 0.125000000000000, 0.100220350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.878614780000000, 0.125000000000000, 0.100220350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.378614780000000, 0.625000000000000, 0.100220350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.878614780000000, 0.625000000000000, 0.100220350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.374884265000000, 0.375000000000000, 0.567542440000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.874884265000000, 0.375000000000000, 0.567542440000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.374884265000000, 0.875000000000000, 0.567542440000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 8 coordinates: [ 0.874884265000000, 0.875000000000000, 0.567542440000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 9 coordinates: [ 0.125115735000000, 0.125000000000000, 0.432457560000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.625115735000000, 0.125000000000000, 0.432457560000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.125115735000000, 0.625000000000000, 0.432457560000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.625115735000000, 0.625000000000000, 0.432457560000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.121385220000000, 0.375000000000000, 0.899779650000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.621385220000000, 0.375000000000000, 0.899779650000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.121385220000000, 0.875000000000000, 0.899779650000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.621385220000000, 0.875000000000000, 0.899779650000000 ] mass: 158.925350 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.403552295000000, 0.125000000000000, 0.747342270000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.903552295000000, 0.125000000000000, 0.747342270000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.403552295000000, 0.625000000000000, 0.747342270000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 20 coordinates: [ 0.903552295000000, 0.625000000000000, 0.747342270000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 21 coordinates: [ 0.246627525000000, 0.375000000000000, 0.244465670000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.746627525000000, 0.375000000000000, 0.244465670000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.246627525000000, 0.875000000000000, 0.244465670000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 24 coordinates: [ 0.746627525000000, 0.875000000000000, 0.244465670000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 25 coordinates: [ 0.253372475000000, 0.125000000000000, 0.755534330000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.753372475000000, 0.125000000000000, 0.755534330000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.253372475000000, 0.625000000000000, 0.755534330000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.753372475000000, 0.625000000000000, 0.755534330000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 29 coordinates: [ 0.096447705000000, 0.375000000000000, 0.252657730000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.596447705000000, 0.375000000000000, 0.252657730000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 31 coordinates: [ 0.096447705000000, 0.875000000000000, 0.252657730000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 32 coordinates: [ 0.596447705000000, 0.875000000000000, 0.252657730000000 ] mass: 12.010700 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.444439450000000, 0.244050315000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.944439450000000, 0.244050315000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.444439450000000, 0.744050315000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.944439450000000, 0.744050315000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.444439450000000, 0.005949685000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.944439450000000, 0.005949685000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.444439450000000, 0.505949685000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.944439450000000, 0.505949685000000, 0.825757250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.436860515000000, 0.125000000000000, 0.575743090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.936860515000000, 0.125000000000000, 0.575743090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.436860515000000, 0.625000000000000, 0.575743090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.936860515000000, 0.625000000000000, 0.575743090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.289950075000000, 0.375000000000000, 0.081203940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.789950075000000, 0.375000000000000, 0.081203940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.289950075000000, 0.875000000000000, 0.081203940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.789950075000000, 0.875000000000000, 0.081203940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.291804150000000, 0.257439185000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.791804150000000, 0.257439185000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.291804150000000, 0.757439185000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.791804150000000, 0.757439185000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.291804150000000, 0.492560815000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.791804150000000, 0.492560815000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.291804150000000, 0.992560815000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.791804150000000, 0.992560815000000, 0.328222800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.208195850000000, 0.007439185000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.708195850000000, 0.007439185000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.208195850000000, 0.507439185000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.708195850000000, 0.507439185000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.208195850000000, 0.242560815000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.708195850000000, 0.242560815000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.208195850000000, 0.742560815000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.708195850000000, 0.742560815000000, 0.671777200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.210049925000000, 0.125000000000000, 0.918796060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.710049925000000, 0.125000000000000, 0.918796060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.210049925000000, 0.625000000000000, 0.918796060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.710049925000000, 0.625000000000000, 0.918796060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.063139485000000, 0.375000000000000, 0.424256910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.563139485000000, 0.375000000000000, 0.424256910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.063139485000000, 0.875000000000000, 0.424256910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.563139485000000, 0.875000000000000, 0.424256910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.055560550000000, 0.494050315000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.555560550000000, 0.494050315000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.055560550000000, 0.994050315000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.555560550000000, 0.994050315000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.055560550000000, 0.255949685000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.555560550000000, 0.255949685000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.055560550000000, 0.755949685000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.555560550000000, 0.755949685000000, 0.174242750000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Tb) - [ 3.988225830000000, 0.000000000000000, -0.109201860000000 ] - [ 0.000000000000000, 4.117504870000000, 0.000000000000000 ] - [ 0.226014030000000, 0.000000000000000, 4.168810150000000 ]- # 2 (Tb) - [ 3.681029060000000, 0.000000000000000, 0.228465700000000 ] - [ 0.000000000000000, 4.051705760000000, 0.000000000000000 ] - [ -0.129479580000000, 0.000000000000000, 4.060088330000000 ]- # 3 (Tb) - [ 3.681029060000000, 0.000000000000000, 0.228465700000000 ] - [ 0.000000000000000, 4.051705760000000, 0.000000000000000 ] - [ -0.129479580000000, 0.000000000000000, 4.060088330000000 ]- # 4 (Tb) - [ 3.988225830000000, 0.000000000000000, -0.109201860000000 ] - [ 0.000000000000000, 4.117504870000000, 0.000000000000000 ] - [ 0.226014030000000, 0.000000000000000, 4.168810150000000 ]- # 5 (C) - [ 1.031573700000000, 0.000000000000000, -0.008462060000000 ] - [ 0.000000000000000, 2.361892520000000, 0.000000000000000 ] - [ 0.003222360000000, 0.000000000000000, 2.259235390000000 ]- # 6 (C) - [ 0.992209180000000, 0.000000000000000, 0.028364390000000 ] - [ 0.000000000000000, 2.022226590000000, 0.000000000000000 ] - [ 0.040229170000000, 0.000000000000000, 2.185646050000000 ]- # 7 (C) - [ 0.992209180000000, 0.000000000000000, 0.028364390000000 ] - [ 0.000000000000000, 2.022226590000000, 0.000000000000000 ] - [ 0.040229170000000, 0.000000000000000, 2.185646050000000 ]- # 8 (C) - [ 1.031573700000000, 0.000000000000000, -0.008462060000000 ] - [ 0.000000000000000, 2.361892520000000, 0.000000000000000 ] - [ 0.003222360000000, 0.000000000000000, 2.259235390000000 ]- # 9 (O) - [ -1.636920460000000, -0.482385800000000, -0.215591770000000 ] - [ -0.718436230000000, -2.316234980000000, -0.159319750000000 ] - [ -0.393274790000000, -0.209230110000000, -1.956758830000000 ]- # 10 (O) - [ -1.636920460000000, 0.482385800000000, -0.215591770000000 ] - [ 0.718436230000000, -2.316234980000000, 0.159319750000000 ] - [ -0.393274790000000, 0.209230110000000, -1.956758830000000 ]- # 11 (O) - [ -1.736888190000000, 0.000000000000000, 0.437685790000000 ] - [ 0.000000000000000, -1.874810440000000, 0.000000000000000 ] - [ 0.774570470000000, 0.000000000000000, -2.324498110000000 ]- # 12 (O) - [ -1.555228720000000, 0.000000000000000, -0.090672170000000 ] - [ 0.000000000000000, -1.667526130000000, 0.000000000000000 ] - [ -0.081096260000000, 0.000000000000000, -2.343166890000000 ]- # 13 (O) - [ -1.563539960000000, -0.002779630000000, -0.027498140000000 ] - [ 0.021747310000000, -2.189261600000000, 0.081762340000000 ] - [ -0.023455310000000, 0.117968130000000, -2.046298630000000 ]- # 14 (O) - [ -1.563539960000000, 0.002779630000000, -0.027498140000000 ] - [ -0.021747310000000, -2.189261600000000, -0.081762340000000 ] - [ -0.023455310000000, -0.117968130000000, -2.046298630000000 ]- # 15 (O) - [ -1.563539960000000, 0.002779630000000, -0.027498140000000 ] - [ -0.021747310000000, -2.189261600000000, -0.081762340000000 ] - [ -0.023455310000000, -0.117968130000000, -2.046298630000000 ]- # 16 (O) - [ -1.563539960000000, -0.002779630000000, -0.027498140000000 ] - [ 0.021747310000000, -2.189261600000000, 0.081762340000000 ] - [ -0.023455310000000, 0.117968130000000, -2.046298630000000 ]- # 17 (O) - [ -1.555228720000000, 0.000000000000000, -0.090672170000000 ] - [ 0.000000000000000, -1.667526130000000, 0.000000000000000 ] - [ -0.081096260000000, 0.000000000000000, -2.343166890000000 ]- # 18 (O) - [ -1.736888190000000, 0.000000000000000, 0.437685790000000 ] - [ 0.000000000000000, -1.874810440000000, 0.000000000000000 ] - [ 0.774570470000000, 0.000000000000000, -2.324498110000000 ]- # 19 (O) - [ -1.636920460000000, 0.482385800000000, -0.215591770000000 ] - [ 0.718436230000000, -2.316234980000000, 0.159319750000000 ] - [ -0.393274790000000, 0.209230110000000, -1.956758830000000 ]- # 20 (O) - [ -1.636920460000000, -0.482385800000000, -0.215591770000000 ] - [ -0.718436230000000, -2.316234980000000, -0.159319750000000 ] - [ -0.393274790000000, -0.209230110000000, -1.956758830000000 ]dielectric_constant: - [ 3.832655390000000, 0.000000000000000, 0.037785010000000 ] - [ 0.000000000000000, 4.153460560000000, 0.000000000000000 ] - [ 0.037780370000000, 0.000000000000000, 4.144707000000000 ]displacements:- atom: 1 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ -0.1289225200000000, 0.0000000000000000, -0.0284883200000000 ] - [ 0.0166642800000000, 0.0000000000000000, 0.0002601800000000 ] - [ -0.0125084700000000, 0.0000000000000000, -0.0003505700000000 ] - [ 0.0072655800000000, 0.0000000000000000, -0.0005347900000000 ] - [ -0.0115907300000000, -0.0003973300000000, -0.0036550000000000 ] - [ 0.0070049700000000, 0.0000994300000000, 0.0008847100000000 ] - [ -0.0115907300000000, 0.0003973300000000, -0.0036550000000000 ] - [ 0.0070049700000000, -0.0000994300000000, 0.0008847100000000 ] - [ 0.0116104300000000, 0.0000000000000000, -0.0112187300000000 ] - [ 0.0095296500000000, 0.0000000000000000, 0.0198616200000000 ] - [ 0.0023956200000000, 0.0000000000000000, -0.0018636400000000 ] - [ -0.0000579100000000, 0.0000000000000000, 0.0031858700000000 ] - [ 0.0094003200000000, -0.0113068000000000, 0.0060683300000000 ] - [ 0.0052218100000000, 0.0111970800000000, -0.0102927400000000 ] - [ 0.0094003200000000, 0.0113068000000000, 0.0060683300000000 ] - [ 0.0052218100000000, -0.0111970800000000, -0.0102927400000000 ] - [ -0.0121324300000000, 0.0000000000000000, -0.0078033600000000 ] - [ 0.0029904100000000, 0.0000000000000000, 0.0012006500000000 ] - [ -0.0013288600000000, 0.0000000000000000, 0.0001629500000000 ] - [ 0.0007618800000000, 0.0000000000000000, 0.0007806600000000 ] - [ 0.0022237100000000, -0.0127492000000000, -0.0076240900000000 ] - [ 0.0031670700000000, 0.0006112700000000, -0.0006487300000000 ] - [ 0.0022237100000000, 0.0127492000000000, -0.0076240900000000 ] - [ 0.0031670700000000, -0.0006112700000000, -0.0006487300000000 ] - [ -0.0047149200000000, 0.0000000000000000, 0.0269041900000000 ] - [ 0.0021907300000000, 0.0000000000000000, -0.0029367700000000 ] - [ -0.0010166900000000, 0.0000000000000000, 0.0012662200000000 ] - [ 0.0015779600000000, 0.0000000000000000, 0.0005684600000000 ] - [ 0.0019686500000000, -0.0047156800000000, -0.0029225700000000 ] - [ 0.0076656400000000, 0.0207334000000000, 0.0109096600000000 ] - [ 0.0019686500000000, 0.0047156800000000, -0.0029225700000000 ] - [ 0.0076656400000000, -0.0207334000000000, 0.0109096600000000 ] - [ 0.0097781600000000, -0.0003937900000000, 0.0062037900000000 ] - [ -0.0045587400000000, -0.0004743600000000, -0.0010876600000000 ] - [ 0.0029850700000000, 0.0014348100000000, 0.0007006300000000 ] - [ -0.0030045500000000, -0.0012611800000000, -0.0007875500000000 ] - [ 0.0097781600000000, 0.0003937900000000, 0.0062037900000000 ] - [ -0.0045587400000000, 0.0004743600000000, -0.0010876600000000 ] - [ 0.0029850700000000, -0.0014348100000000, 0.0007006300000000 ] - [ -0.0030045500000000, 0.0012611800000000, -0.0007875500000000 ] - [ 0.0074289400000000, 0.0000000000000000, -0.0005555200000000 ] - [ -0.0041275100000000, 0.0000000000000000, 0.0011730200000000 ] - [ 0.0028369100000000, 0.0000000000000000, -0.0007974200000000 ] - [ -0.0019903300000000, 0.0000000000000000, 0.0000944000000000 ] - [ 0.0049509600000000, 0.0086534600000000, 0.0018997000000000 ] - [ -0.0033089300000000, -0.0010648700000000, 0.0003622100000000 ] - [ 0.0049509600000000, -0.0086534600000000, 0.0018997000000000 ] - [ -0.0033089300000000, 0.0010648700000000, 0.0003622100000000 ] - [ 0.0097703700000000, 0.0002074800000000, -0.0021131300000000 ] - [ -0.0040906600000000, -0.0013049400000000, -0.0003962000000000 ] - [ 0.0028907400000000, -0.0047659300000000, 0.0037378100000000 ] - [ -0.0034149600000000, 0.0016343600000000, -0.0006408100000000 ] - [ 0.0028907400000000, 0.0047659300000000, 0.0037378100000000 ] - [ -0.0034149600000000, -0.0016343600000000, -0.0006408100000000 ] - [ 0.0097703700000000, -0.0002074800000000, -0.0021131300000000 ] - [ -0.0040906600000000, 0.0013049400000000, -0.0003962000000000 ] - [ 0.0019791300000000, -0.0044900800000000, -0.0063543200000000 ] - [ -0.0033394000000000, 0.0010836800000000, -0.0005889800000000 ] - [ 0.0010021600000000, 0.0003356000000000, -0.0009061800000000 ] - [ -0.0024927000000000, -0.0010798200000000, 0.0000963500000000 ] - [ 0.0019791300000000, 0.0044900800000000, -0.0063543200000000 ] - [ -0.0033394000000000, -0.0010836800000000, -0.0005889800000000 ] - [ 0.0010021600000000, -0.0003356000000000, -0.0009061800000000 ] - [ -0.0024927000000000, 0.0010798200000000, 0.0000963500000000 ] - [ 0.0286854000000000, 0.0000000000000000, 0.0122510600000000 ] - [ -0.0063964700000000, 0.0000000000000000, 0.0029432200000000 ] - [ 0.0009773000000000, 0.0000000000000000, -0.0011228800000000 ] - [ -0.0021066200000000, 0.0000000000000000, -0.0001570100000000 ] - [ -0.0034328000000000, 0.0015798600000000, 0.0027493900000000 ] - [ 0.0026809400000000, -0.0049480100000000, -0.0083902600000000 ] - [ -0.0034328000000000, -0.0015798600000000, 0.0027493900000000 ] - [ 0.0026809400000000, 0.0049480100000000, -0.0083902600000000 ] - [ -0.0029277300000000, 0.0031388100000000, -0.0001226500000000 ] - [ 0.0029854200000000, -0.0089664900000000, 0.0002370800000000 ] - [ -0.0066693300000000, -0.0027712200000000, 0.0014515000000000 ] - [ 0.0133492400000000, -0.0067876600000000, 0.0038179600000000 ] - [ -0.0066693300000000, 0.0027712200000000, 0.0014515000000000 ] - [ 0.0133492400000000, 0.0067876600000000, 0.0038179600000000 ] - [ -0.0029277300000000, -0.0031388100000000, -0.0001226500000000 ] - [ 0.0029854200000000, 0.0089664900000000, 0.0002370800000000 ]- atom: 1 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ 0.1280850700000000, 0.0000000000000000, 0.0284245600000000 ] - [ -0.0166113600000000, 0.0000000000000000, -0.0001513800000000 ] - [ 0.0124731100000000, 0.0000000000000000, 0.0004573800000000 ] - [ -0.0072061700000000, 0.0000000000000000, 0.0006501300000000 ] - [ 0.0116429400000000, 0.0003610600000000, 0.0032847700000000 ] - [ -0.0069013000000000, -0.0000831700000000, -0.0012294100000000 ] - [ 0.0116429400000000, -0.0003610600000000, 0.0032847700000000 ] - [ -0.0069013000000000, 0.0000831700000000, -0.0012294100000000 ] - [ -0.0116391900000000, 0.0000000000000000, 0.0116656900000000 ] - [ -0.0096077000000000, 0.0000000000000000, -0.0193406000000000 ] - [ -0.0024366200000000, 0.0000000000000000, 0.0022006100000000 ] - [ -0.0000404900000000, 0.0000000000000000, -0.0028224700000000 ] - [ -0.0093882600000000, 0.0113971300000000, -0.0061981900000000 ] - [ -0.0052915400000000, -0.0111084100000000, 0.0100894000000000 ] - [ -0.0093882600000000, -0.0113971300000000, -0.0061981900000000 ] - [ -0.0052915400000000, 0.0111084100000000, 0.0100894000000000 ] - [ 0.0119309400000000, 0.0000000000000000, 0.0084608100000000 ] - [ -0.0032028300000000, 0.0000000000000000, -0.0007374900000000 ] - [ 0.0011128100000000, 0.0000000000000000, 0.0003097000000000 ] - [ -0.0009805300000000, 0.0000000000000000, -0.0003209700000000 ] - [ -0.0029860700000000, 0.0127229200000000, 0.0068955300000000 ] - [ -0.0039834600000000, -0.0005738400000000, -0.0000360800000000 ] - [ -0.0029860700000000, -0.0127229200000000, 0.0068955300000000 ] - [ -0.0039834600000000, 0.0005738400000000, -0.0000360800000000 ] - [ 0.0055141100000000, 0.0000000000000000, -0.0263051100000000 ] - [ -0.0013764100000000, 0.0000000000000000, 0.0035797100000000 ] - [ 0.0018347600000000, 0.0000000000000000, -0.0005558500000000 ] - [ -0.0007546600000000, 0.0000000000000000, 0.0001342900000000 ] - [ -0.0016995200000000, 0.0047972800000000, 0.0025009600000000 ] - [ -0.0072719800000000, -0.0206087500000000, -0.0112894600000000 ] - [ -0.0016995200000000, -0.0047972800000000, 0.0025009600000000 ] - [ -0.0072719800000000, 0.0206087500000000, -0.0112894600000000 ] - [ -0.0099114600000000, 0.0006690500000000, -0.0061364900000000 ] - [ 0.0043396600000000, 0.0006962700000000, 0.0012273800000000 ] - [ -0.0031774000000000, -0.0012042300000000, -0.0005658800000000 ] - [ 0.0027883000000000, 0.0014963500000000, 0.0009183300000000 ] - [ -0.0099114600000000, -0.0006690500000000, -0.0061364900000000 ] - [ 0.0043396600000000, -0.0006962700000000, 0.0012273800000000 ] - [ -0.0031774000000000, 0.0012042300000000, -0.0005658800000000 ] - [ 0.0027883000000000, -0.0014963500000000, 0.0009183300000000 ] - [ -0.0070605700000000, 0.0000000000000000, 0.0002294400000000 ] - [ 0.0044565500000000, 0.0000000000000000, -0.0014666300000000 ] - [ -0.0024671500000000, 0.0000000000000000, 0.0004792200000000 ] - [ 0.0023304600000000, 0.0000000000000000, -0.0003973800000000 ] - [ -0.0041466800000000, -0.0084894800000000, -0.0015082100000000 ] - [ 0.0042855700000000, 0.0010444500000000, 0.0000385700000000 ] - [ -0.0041466800000000, 0.0084894800000000, -0.0015082100000000 ] - [ 0.0042855700000000, -0.0010444500000000, 0.0000385700000000 ] - [ -0.0089511700000000, -0.0004200000000000, 0.0029777600000000 ] - [ 0.0049821100000000, 0.0009246700000000, 0.0010172700000000 ] - [ -0.0019896300000000, 0.0043670400000000, -0.0030881500000000 ] - [ 0.0043184400000000, -0.0019886400000000, 0.0012733900000000 ] - [ -0.0019896300000000, -0.0043670400000000, -0.0030881500000000 ] - [ 0.0043184400000000, 0.0019886400000000, 0.0012733900000000 ] - [ -0.0089511700000000, 0.0004200000000000, 0.0029777600000000 ] - [ 0.0049821100000000, -0.0009246700000000, 0.0010172700000000 ] - [ -0.0028899200000000, 0.0041329600000000, 0.0057477100000000 ] - [ 0.0024402400000000, -0.0014299500000000, -0.0000444000000000 ] - [ -0.0019125700000000, -0.0007007200000000, 0.0002723900000000 ] - [ 0.0015890700000000, 0.0007113800000000, -0.0007297600000000 ] - [ -0.0028899200000000, -0.0041329600000000, 0.0057477100000000 ] - [ 0.0024402400000000, 0.0014299500000000, -0.0000444000000000 ] - [ -0.0019125700000000, 0.0007007200000000, 0.0002723900000000 ] - [ 0.0015890700000000, -0.0007113800000000, -0.0007297600000000 ] - [ -0.0308932700000000, 0.0000000000000000, -0.0138641800000000 ] - [ 0.0053751100000000, 0.0000000000000000, -0.0032822700000000 ] - [ -0.0019632200000000, 0.0000000000000000, 0.0007084100000000 ] - [ 0.0011277600000000, 0.0000000000000000, -0.0002406400000000 ] - [ 0.0030472200000000, -0.0015896700000000, -0.0024482400000000 ] - [ -0.0030126100000000, 0.0049116400000000, 0.0086488300000000 ] - [ 0.0030472200000000, 0.0015896700000000, -0.0024482400000000 ] - [ -0.0030126100000000, -0.0049116400000000, 0.0086488300000000 ] - [ 0.0031026800000000, -0.0029179600000000, -0.0000108700000000 ] - [ -0.0027640100000000, 0.0091331500000000, -0.0003752900000000 ] - [ 0.0069156300000000, 0.0030776700000000, -0.0016179300000000 ] - [ -0.0121745300000000, 0.0060878600000000, -0.0035214400000000 ] - [ 0.0069156300000000, -0.0030776700000000, -0.0016179300000000 ] - [ -0.0121745300000000, -0.0060878600000000, -0.0035214400000000 ] - [ 0.0031026800000000, 0.0029179600000000, -0.0000108700000000 ] - [ -0.0027640100000000, -0.0091331500000000, -0.0003752900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003129700000000, -0.0873907200000000, -0.0004129000000000 ] - [ 0.0000166800000000, -0.0066476100000000, 0.0000525900000000 ] - [ 0.0000181200000000, 0.0238605200000000, 0.0000569700000000 ] - [ 0.0000127200000000, 0.0057004600000000, 0.0000594800000000 ] - [ 0.0002251900000000, 0.0041861300000000, 0.0055540800000000 ] - [ -0.0003608000000000, 0.0000337600000000, 0.0013742300000000 ] - [ -0.0001446500000000, 0.0042295600000000, -0.0058629300000000 ] - [ 0.0004369400000000, 0.0000450700000000, -0.0017205000000000 ] - [ -0.0000200300000000, -0.0144953500000000, 0.0001679800000000 ] - [ -0.0000633100000000, -0.0139368700000000, 0.0001606700000000 ] - [ -0.0000517900000000, 0.0083581400000000, 0.0001792600000000 ] - [ -0.0000305700000000, 0.0079114300000000, 0.0001778700000000 ] - [ -0.0113975700000000, 0.0016251500000000, -0.0089869800000000 ] - [ 0.0111710300000000, 0.0070104600000000, -0.0078574000000000 ] - [ 0.0112981000000000, 0.0016904100000000, 0.0088142900000000 ] - [ -0.0111410000000000, 0.0070269000000000, 0.0076961200000000 ] - [ -0.0001380300000000, -0.0280490000000000, 0.0003148700000000 ] - [ -0.0001060300000000, -0.0025669000000000, 0.0002337000000000 ] - [ -0.0001170500000000, 0.0069339100000000, 0.0002290100000000 ] - [ -0.0001099700000000, 0.0025821200000000, 0.0002317300000000 ] - [ -0.0105802600000000, 0.0174144400000000, 0.0187386000000000 ] - [ 0.0020002900000000, -0.0001884500000000, 0.0004175200000000 ] - [ 0.0096112400000000, 0.0172861800000000, -0.0192325000000000 ] - [ -0.0028290400000000, -0.0002079300000000, -0.0011008200000000 ] - [ 0.0003929700000000, -0.0052046200000000, 0.0004603300000000 ] - [ 0.0004108600000000, -0.0019118100000000, 0.0003542600000000 ] - [ 0.0004089400000000, 0.0034289800000000, 0.0003401000000000 ] - [ 0.0004108900000000, 0.0022593800000000, 0.0003489700000000 ] - [ -0.0055268900000000, 0.0004437400000000, -0.0002540400000000 ] - [ 0.0084363200000000, 0.0149976300000000, 0.0059966100000000 ] - [ 0.0057070400000000, 0.0004585400000000, -0.0002271100000000 ] - [ -0.0080314500000000, 0.0150319900000000, -0.0064261000000000 ] - [ 0.0006495800000000, 0.0115817900000000, 0.0094139300000000 ] - [ 0.0012287100000000, 0.0026302100000000, 0.0006220900000000 ] - [ -0.0009408000000000, -0.0057818500000000, -0.0008860700000000 ] - [ -0.0014718700000000, -0.0023803500000000, -0.0004933900000000 ] - [ -0.0007953500000000, 0.0111498900000000, -0.0094357800000000 ] - [ -0.0014435400000000, 0.0023827700000000, -0.0004937400000000 ] - [ 0.0007273200000000, -0.0060171300000000, 0.0010366300000000 ] - [ 0.0012667100000000, -0.0026151600000000, 0.0006253100000000 ] - [ 0.0001863900000000, 0.0083775700000000, -0.0001556000000000 ] - [ 0.0001756900000000, 0.0012629400000000, -0.0001571100000000 ] - [ 0.0001748600000000, -0.0039204800000000, -0.0001496600000000 ] - [ 0.0001783600000000, -0.0014166200000000, -0.0001548500000000 ] - [ 0.0106234100000000, -0.0082678200000000, -0.0020436300000000 ] - [ -0.0016052200000000, -0.0004953200000000, 0.0001398600000000 ] - [ -0.0097781900000000, -0.0088596000000000, 0.0024056400000000 ] - [ 0.0025815500000000, -0.0004995100000000, 0.0002580000000000 ] - [ 0.0023275600000000, 0.0094633600000000, 0.0004060000000000 ] - [ -0.0006902800000000, 0.0007989300000000, -0.0006493300000000 ] - [ 0.0004060600000000, -0.0090180400000000, 0.0053552800000000 ] - [ 0.0019659200000000, -0.0023714900000000, 0.0011207700000000 ] - [ 0.0005096700000000, -0.0086599600000000, -0.0047636300000000 ] - [ -0.0010477500000000, -0.0019914800000000, -0.0004804700000000 ] - [ -0.0015693100000000, 0.0095615400000000, 0.0005290900000000 ] - [ 0.0015927200000000, 0.0011538000000000, 0.0012839300000000 ] - [ -0.0007382600000000, 0.0045323800000000, 0.0019710900000000 ] - [ 0.0004743300000000, 0.0023616300000000, -0.0011085400000000 ] - [ -0.0002283100000000, -0.0034871000000000, -0.0008173000000000 ] - [ -0.0012978500000000, -0.0027451300000000, 0.0002408000000000 ] - [ -0.0001618400000000, 0.0049439200000000, -0.0026624600000000 ] - [ -0.0013742200000000, 0.0027302900000000, 0.0004728600000000 ] - [ -0.0006722300000000, -0.0031333400000000, 0.0001871800000000 ] - [ 0.0003934600000000, -0.0023856500000000, -0.0008756200000000 ] - [ -0.0004841900000000, 0.0122638300000000, -0.0002642700000000 ] - [ -0.0004870000000000, 0.0028232600000000, -0.0002012300000000 ] - [ -0.0004839500000000, -0.0053632900000000, -0.0001925200000000 ] - [ -0.0004909100000000, -0.0022998900000000, -0.0001985900000000 ] - [ 0.0035441300000000, -0.0002357100000000, -0.0027175600000000 ] - [ -0.0017832600000000, -0.0030168100000000, -0.0049303700000000 ] - [ -0.0038721200000000, -0.0002448800000000, 0.0030050500000000 ] - [ 0.0014203400000000, -0.0030204400000000, 0.0052311100000000 ] - [ 0.0038846600000000, -0.0032227600000000, -0.0002439100000000 ] - [ -0.0002963900000000, -0.0075591800000000, -0.0005594100000000 ] - [ -0.0041045100000000, 0.0022048500000000, 0.0004334800000000 ] - [ -0.0028708400000000, 0.0129432100000000, -0.0000691900000000 ] - [ 0.0043226200000000, 0.0019995700000000, -0.0005595100000000 ] - [ 0.0036623200000000, 0.0131832500000000, 0.0001319900000000 ] - [ -0.0036659800000000, -0.0034616800000000, 0.0001136400000000 ] - [ 0.0004619100000000, -0.0077939900000000, 0.0004020400000000 ]- atom: 1 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ -0.0279488800000000, 0.0000000000000000, -0.1288491300000000 ] - [ 0.0002602000000000, 0.0000000000000000, -0.0033184600000000 ] - [ -0.0004167200000000, 0.0000000000000000, -0.0046306800000000 ] - [ -0.0005608600000000, 0.0000000000000000, -0.0016976400000000 ] - [ 0.0029137600000000, -0.0011591400000000, 0.0187022100000000 ] - [ -0.0005639500000000, -0.0005301100000000, 0.0022888600000000 ] - [ 0.0029137600000000, 0.0011591400000000, 0.0187022100000000 ] - [ -0.0005639500000000, 0.0005301100000000, 0.0022888600000000 ] - [ -0.0146963100000000, 0.0000000000000000, 0.0157358600000000 ] - [ 0.0100621900000000, 0.0000000000000000, 0.0149983700000000 ] - [ -0.0011502500000000, 0.0000000000000000, 0.0031028400000000 ] - [ 0.0002276200000000, 0.0000000000000000, 0.0022854300000000 ] - [ 0.0061353100000000, -0.0089061700000000, -0.0020160700000000 ] - [ -0.0101702000000000, -0.0077310500000000, -0.0057957500000000 ] - [ 0.0061353100000000, 0.0089061700000000, -0.0020160700000000 ] - [ -0.0101702000000000, 0.0077310500000000, -0.0057957500000000 ] - [ -0.0010457100000000, 0.0000000000000000, 0.0435497200000000 ] - [ 0.0004934600000000, 0.0000000000000000, 0.0023861400000000 ] - [ 0.0005576400000000, 0.0000000000000000, 0.0029174100000000 ] - [ -0.0004243400000000, 0.0000000000000000, 0.0012010000000000 ] - [ -0.0047537900000000, 0.0196244500000000, -0.0145382600000000 ] - [ 0.0008454900000000, -0.0001653500000000, -0.0017947700000000 ] - [ -0.0047537900000000, -0.0196244500000000, -0.0145382600000000 ] - [ 0.0008454900000000, 0.0001653500000000, -0.0017947700000000 ] - [ 0.0113478200000000, 0.0000000000000000, 0.0266524400000000 ] - [ -0.0005430400000000, 0.0000000000000000, 0.0014398000000000 ] - [ 0.0007968700000000, 0.0000000000000000, -0.0000291500000000 ] - [ 0.0003709000000000, 0.0000000000000000, 0.0005563300000000 ] - [ -0.0030199800000000, -0.0010148500000000, 0.0002946300000000 ] - [ 0.0030681500000000, 0.0067188400000000, 0.0050846900000000 ] - [ -0.0030199800000000, 0.0010148500000000, 0.0002946300000000 ] - [ 0.0030681500000000, -0.0067188400000000, 0.0050846900000000 ] - [ 0.0027385500000000, 0.0035144400000000, -0.0092791100000000 ] - [ -0.0014475000000000, 0.0003663900000000, -0.0005214100000000 ] - [ -0.0009607600000000, -0.0019566100000000, -0.0007665400000000 ] - [ -0.0008351900000000, -0.0005475600000000, -0.0002527700000000 ] - [ 0.0027385500000000, -0.0035144400000000, -0.0092791100000000 ] - [ -0.0014475000000000, -0.0003663900000000, -0.0005214100000000 ] - [ -0.0009607600000000, 0.0019566100000000, -0.0007665400000000 ] - [ -0.0008351900000000, 0.0005475600000000, -0.0002527700000000 ] - [ 0.0043526600000000, 0.0000000000000000, -0.0191197200000000 ] - [ 0.0020319300000000, 0.0000000000000000, -0.0030557000000000 ] - [ 0.0007941000000000, 0.0000000000000000, -0.0022326300000000 ] - [ 0.0006807100000000, 0.0000000000000000, -0.0012108900000000 ] - [ 0.0004120900000000, 0.0004131100000000, 0.0120479600000000 ] - [ 0.0010557000000000, -0.0002104800000000, 0.0019813000000000 ] - [ 0.0004120900000000, -0.0004131100000000, 0.0120479600000000 ] - [ 0.0010557000000000, 0.0002104800000000, 0.0019813000000000 ] - [ 0.0002627800000000, -0.0016783800000000, 0.0146115000000000 ] - [ -0.0005157100000000, -0.0003866200000000, 0.0000763700000000 ] - [ -0.0001239900000000, 0.0049425500000000, 0.0012144800000000 ] - [ -0.0005564100000000, 0.0002395700000000, 0.0000585000000000 ] - [ -0.0001239900000000, -0.0049425500000000, 0.0012144800000000 ] - [ -0.0005564100000000, -0.0002395700000000, 0.0000585000000000 ] - [ 0.0002627800000000, 0.0016783800000000, 0.0146115000000000 ] - [ -0.0005157100000000, 0.0003866200000000, 0.0000763700000000 ] - [ -0.0043927200000000, -0.0040828700000000, -0.0095772000000000 ] - [ 0.0008207600000000, -0.0001865300000000, -0.0022596000000000 ] - [ -0.0008422500000000, 0.0003564900000000, -0.0013869400000000 ] - [ -0.0004860200000000, -0.0001093000000000, -0.0011121300000000 ] - [ -0.0043927200000000, 0.0040828700000000, -0.0095772000000000 ] - [ 0.0008207600000000, 0.0001865300000000, -0.0022596000000000 ] - [ -0.0008422500000000, -0.0003564900000000, -0.0013869400000000 ] - [ -0.0004860200000000, 0.0001093000000000, -0.0011121300000000 ] - [ 0.0191538900000000, 0.0000000000000000, 0.0152024900000000 ] - [ 0.0026478200000000, 0.0000000000000000, 0.0007031500000000 ] - [ 0.0001306500000000, 0.0000000000000000, 0.0004875800000000 ] - [ 0.0003543900000000, 0.0000000000000000, 0.0001881200000000 ] - [ 0.0013004300000000, -0.0008577600000000, -0.0003136500000000 ] - [ -0.0002508800000000, -0.0013850300000000, -0.0030283900000000 ] - [ 0.0013004300000000, 0.0008577600000000, -0.0003136500000000 ] - [ -0.0002508800000000, 0.0013850300000000, -0.0030283900000000 ] - [ 0.0022598400000000, -0.0013304000000000, 0.0014878800000000 ] - [ 0.0001021200000000, -0.0024321100000000, 0.0007993900000000 ] - [ 0.0019742200000000, -0.0000474900000000, 0.0023883700000000 ] - [ 0.0012918100000000, 0.0005204300000000, 0.0079751100000000 ] - [ 0.0019742200000000, 0.0000474900000000, 0.0023883700000000 ] - [ 0.0012918100000000, -0.0005204300000000, 0.0079751100000000 ] - [ 0.0022598400000000, 0.0013304000000000, 0.0014878800000000 ] - [ 0.0001021200000000, 0.0024321100000000, 0.0007993900000000 ]- atom: 1 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ 0.0294853900000000, 0.0000000000000000, 0.1292330900000000 ] - [ -0.0002424000000000, 0.0000000000000000, 0.0034468700000000 ] - [ 0.0004525800000000, 0.0000000000000000, 0.0047499900000000 ] - [ 0.0005845000000000, 0.0000000000000000, 0.0018207800000000 ] - [ -0.0028353300000000, 0.0012592500000000, -0.0190881500000000 ] - [ 0.0006381800000000, 0.0005405900000000, -0.0026494600000000 ] - [ -0.0028353300000000, -0.0012592500000000, -0.0190881500000000 ] - [ 0.0006381800000000, -0.0005405900000000, -0.0026494600000000 ] - [ 0.0145040100000000, 0.0000000000000000, -0.0153878900000000 ] - [ -0.0099773000000000, 0.0000000000000000, -0.0146983800000000 ] - [ 0.0010631100000000, 0.0000000000000000, -0.0027637500000000 ] - [ -0.0003034300000000, 0.0000000000000000, -0.0019631900000000 ] - [ -0.0061824300000000, 0.0089549300000000, 0.0019603700000000 ] - [ 0.0101778800000000, 0.0077622800000000, 0.0057642400000000 ] - [ -0.0061824300000000, -0.0089549300000000, 0.0019603700000000 ] - [ 0.0101778800000000, -0.0077622800000000, 0.0057642400000000 ] - [ 0.0008997600000000, 0.0000000000000000, -0.0435906100000000 ] - [ -0.0007171700000000, 0.0000000000000000, -0.0019155600000000 ] - [ -0.0007840500000000, 0.0000000000000000, -0.0024636000000000 ] - [ 0.0002022700000000, 0.0000000000000000, -0.0007373700000000 ] - [ 0.0039399700000000, -0.0196086300000000, 0.0137135900000000 ] - [ -0.0016886300000000, 0.0001810000000000, 0.0011066500000000 ] - [ 0.0039399700000000, 0.0196086300000000, 0.0137135900000000 ] - [ -0.0016886300000000, -0.0001810000000000, 0.0011066500000000 ] - [ -0.0107058900000000, 0.0000000000000000, -0.0261042900000000 ] - [ 0.0013755000000000, 0.0000000000000000, -0.0007353100000000 ] - [ 0.0000223600000000, 0.0000000000000000, 0.0007504000000000 ] - [ 0.0004513100000000, 0.0000000000000000, 0.0001420500000000 ] - [ 0.0032422700000000, 0.0010007100000000, -0.0007585000000000 ] - [ -0.0028231200000000, -0.0068178500000000, -0.0056229000000000 ] - [ 0.0032422700000000, -0.0010007100000000, -0.0007585000000000 ] - [ -0.0028231200000000, 0.0068178500000000, -0.0056229000000000 ] - [ -0.0027921000000000, -0.0030108400000000, 0.0088647400000000 ] - [ 0.0012425400000000, -0.0001355000000000, 0.0006466400000000 ] - [ 0.0007540200000000, 0.0022056600000000, 0.0008920800000000 ] - [ 0.0006300600000000, 0.0007837000000000, 0.0003834700000000 ] - [ -0.0027921000000000, 0.0030108400000000, 0.0088647400000000 ] - [ 0.0012425400000000, 0.0001355000000000, 0.0006466400000000 ] - [ 0.0007540200000000, -0.0022056600000000, 0.0008920800000000 ] - [ 0.0006300600000000, -0.0007837000000000, 0.0003834700000000 ] - [ -0.0040404900000000, 0.0000000000000000, 0.0187867100000000 ] - [ -0.0016654900000000, 0.0000000000000000, 0.0027411700000000 ] - [ -0.0004506700000000, 0.0000000000000000, 0.0019291600000000 ] - [ -0.0003251700000000, 0.0000000000000000, 0.0009032000000000 ] - [ 0.0005119500000000, -0.0003612200000000, -0.0116751500000000 ] - [ -0.0000738400000000, 0.0002132500000000, -0.0015924300000000 ] - [ 0.0005119500000000, 0.0003612200000000, -0.0116751500000000 ] - [ -0.0000738400000000, -0.0002132500000000, -0.0015924300000000 ] - [ 0.0001932700000000, 0.0019123900000000, -0.0130134400000000 ] - [ 0.0014236500000000, 0.0000186200000000, 0.0005690800000000 ] - [ 0.0010371200000000, -0.0052895800000000, -0.0005635200000000 ] - [ 0.0014794800000000, -0.0006119700000000, 0.0005850200000000 ] - [ 0.0010371200000000, 0.0052895800000000, -0.0005635200000000 ] - [ 0.0014794800000000, 0.0006119700000000, 0.0005850200000000 ] - [ 0.0001932700000000, -0.0019123900000000, -0.0130134400000000 ] - [ 0.0014236500000000, -0.0000186200000000, 0.0005690800000000 ] - [ 0.0035530000000000, 0.0037568700000000, 0.0089691400000000 ] - [ -0.0017345800000000, -0.0001710700000000, 0.0016257000000000 ] - [ -0.0000542600000000, -0.0007288500000000, 0.0007471000000000 ] - [ -0.0004129900000000, -0.0002538500000000, 0.0004783800000000 ] - [ 0.0035530000000000, -0.0037568700000000, 0.0089691400000000 ] - [ -0.0017345800000000, 0.0001710700000000, 0.0016257000000000 ] - [ -0.0000542600000000, 0.0007288500000000, 0.0007471000000000 ] - [ -0.0004129900000000, 0.0002538500000000, 0.0004783800000000 ] - [ -0.0212402700000000, 0.0000000000000000, -0.0160917500000000 ] - [ -0.0036434300000000, 0.0000000000000000, -0.0011257100000000 ] - [ -0.0011140100000000, 0.0000000000000000, -0.0009073300000000 ] - [ -0.0013354100000000, 0.0000000000000000, -0.0005907300000000 ] - [ -0.0016606400000000, 0.0008545100000000, 0.0006352100000000 ] - [ -0.0001280800000000, 0.0013853100000000, 0.0033971700000000 ] - [ -0.0016606400000000, -0.0008545100000000, 0.0006352100000000 ] - [ -0.0001280800000000, -0.0013853100000000, 0.0033971700000000 ] - [ -0.0020449700000000, 0.0015566200000000, -0.0016135600000000 ] - [ 0.0001053300000000, 0.0026955000000000, -0.0009308000000000 ] - [ -0.0017707000000000, 0.0002823300000000, -0.0025119400000000 ] - [ -0.0009748800000000, -0.0004208500000000, -0.0080327000000000 ] - [ -0.0017707000000000, -0.0002823300000000, -0.0025119400000000 ] - [ -0.0009748800000000, 0.0004208500000000, -0.0080327000000000 ] - [ -0.0020449700000000, -0.0015566200000000, -0.0016135600000000 ] - [ 0.0001053300000000, -0.0026955000000000, -0.0009308000000000 ]- atom: 5 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ -0.0116137400000000, 0.0001986500000000, 0.0029683300000000 ] - [ 0.0069757700000000, -0.0004071700000000, -0.0005625100000000 ] - [ -0.0116137400000000, -0.0001986500000000, 0.0029683300000000 ] - [ 0.0069757700000000, 0.0004071700000000, -0.0005625100000000 ] - [ -0.1519578000000000, 0.0000000000000000, 0.0329197200000000 ] - [ 0.0155248200000000, 0.0000000000000000, -0.0000915300000000 ] - [ -0.0086642500000000, 0.0000000000000000, 0.0002792900000000 ] - [ 0.0051587900000000, 0.0000000000000000, -0.0000841100000000 ] - [ 0.0092755700000000, 0.0138274000000000, 0.0074613900000000 ] - [ 0.0097128200000000, -0.0176736600000000, -0.0037312200000000 ] - [ 0.0092755700000000, -0.0138274000000000, 0.0074613900000000 ] - [ 0.0097128200000000, 0.0176736600000000, -0.0037312200000000 ] - [ 0.0116103800000000, 0.0000000000000000, -0.0146291000000000 ] - [ 0.0095311900000000, 0.0000000000000000, 0.0099919100000000 ] - [ 0.0024139500000000, 0.0000000000000000, -0.0011665000000000 ] - [ -0.0000505700000000, 0.0000000000000000, 0.0002066300000000 ] - [ -0.0102253800000000, -0.0089805300000000, 0.0055149400000000 ] - [ 0.0025394400000000, 0.0018346600000000, -0.0004425900000000 ] - [ -0.0102253800000000, 0.0089805300000000, 0.0055149400000000 ] - [ 0.0025394400000000, -0.0018346600000000, -0.0004425900000000 ] - [ 0.0028545200000000, 0.0000000000000000, 0.0150640600000000 ] - [ 0.0036531500000000, 0.0000000000000000, -0.0002741600000000 ] - [ -0.0001128900000000, 0.0000000000000000, 0.0000780400000000 ] - [ -0.0004061000000000, 0.0000000000000000, -0.0011841500000000 ] - [ -0.0064570700000000, 0.0202797300000000, -0.0113297900000000 ] - [ 0.0017055600000000, -0.0035858500000000, 0.0023002100000000 ] - [ -0.0064570700000000, -0.0202797300000000, -0.0113297900000000 ] - [ 0.0017055600000000, 0.0035858500000000, 0.0023002100000000 ] - [ 0.0021672600000000, 0.0000000000000000, 0.0055251600000000 ] - [ 0.0098645900000000, 0.0000000000000000, -0.0286099400000000 ] - [ -0.0005743400000000, 0.0000000000000000, -0.0001375300000000 ] - [ 0.0008953200000000, 0.0000000000000000, -0.0010863400000000 ] - [ 0.0095594200000000, 0.0048438100000000, -0.0029425200000000 ] - [ -0.0045518900000000, -0.0016183000000000, 0.0000699200000000 ] - [ 0.0032267500000000, -0.0016016200000000, -0.0015426700000000 ] - [ -0.0025464000000000, -0.0002709700000000, -0.0000918600000000 ] - [ 0.0032267500000000, 0.0016016200000000, -0.0015426700000000 ] - [ -0.0025464000000000, 0.0002709700000000, -0.0000918600000000 ] - [ 0.0095594200000000, -0.0048438100000000, -0.0029425200000000 ] - [ -0.0045518900000000, 0.0016183000000000, 0.0000699200000000 ] - [ 0.0111332800000000, 0.0046450400000000, -0.0034837000000000 ] - [ -0.0039082800000000, -0.0005930100000000, 0.0007538600000000 ] - [ 0.0111332800000000, -0.0046450400000000, -0.0034837000000000 ] - [ -0.0039082800000000, 0.0005930100000000, 0.0007538600000000 ] - [ 0.0038990200000000, 0.0000000000000000, -0.0049162000000000 ] - [ -0.0044360200000000, 0.0000000000000000, 0.0018435900000000 ] - [ 0.0016934700000000, 0.0000000000000000, 0.0002884300000000 ] - [ -0.0005333300000000, 0.0000000000000000, 0.0006571500000000 ] - [ 0.0102034500000000, 0.0019468200000000, 0.0012472500000000 ] - [ -0.0042162900000000, 0.0005556100000000, 0.0012998300000000 ] - [ 0.0026525700000000, 0.0006709900000000, 0.0000863700000000 ] - [ -0.0018110300000000, -0.0010230200000000, 0.0010317400000000 ] - [ 0.0102034500000000, -0.0019468200000000, 0.0012472500000000 ] - [ -0.0042162900000000, -0.0005556100000000, 0.0012998300000000 ] - [ 0.0026525700000000, -0.0006709900000000, 0.0000863700000000 ] - [ -0.0018110300000000, 0.0010230200000000, 0.0010317400000000 ] - [ 0.0024586200000000, -0.0073645600000000, -0.0001433600000000 ] - [ -0.0023174100000000, 0.0014411500000000, -0.0011605900000000 ] - [ 0.0267168100000000, -0.0062090900000000, -0.0064623500000000 ] - [ -0.0058361600000000, -0.0033344600000000, -0.0024689600000000 ] - [ 0.0267168100000000, 0.0062090900000000, -0.0064623500000000 ] - [ -0.0058361600000000, 0.0033344600000000, -0.0024689600000000 ] - [ 0.0024586200000000, 0.0073645600000000, -0.0001433600000000 ] - [ -0.0023174100000000, -0.0014411500000000, -0.0011605900000000 ] - [ 0.0022463900000000, -0.0042202800000000, 0.0059999300000000 ] - [ -0.0024533700000000, 0.0014011500000000, -0.0012257700000000 ] - [ 0.0022463900000000, 0.0042202800000000, 0.0059999300000000 ] - [ -0.0024533700000000, -0.0014011500000000, -0.0012257700000000 ] - [ -0.0093282300000000, 0.0000000000000000, -0.0033836600000000 ] - [ 0.0231500800000000, 0.0000000000000000, -0.0114866300000000 ] - [ -0.0016865100000000, 0.0000000000000000, 0.0003320100000000 ] - [ 0.0011316000000000, 0.0000000000000000, 0.0003842000000000 ] - [ -0.0032512800000000, 0.0026001800000000, -0.0013227300000000 ] - [ 0.0030060100000000, -0.0057973100000000, 0.0080173600000000 ] - [ -0.0011941400000000, -0.0003488100000000, -0.0011337000000000 ] - [ 0.0010709100000000, 0.0005060000000000, 0.0010330100000000 ] - [ -0.0032512800000000, -0.0026001800000000, -0.0013227300000000 ] - [ 0.0030060100000000, 0.0057973100000000, 0.0080173600000000 ] - [ -0.0011941400000000, 0.0003488100000000, -0.0011337000000000 ] - [ 0.0010709100000000, -0.0005060000000000, 0.0010330100000000 ]- atom: 5 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ 0.0116255300000000, -0.0001764300000000, -0.0028593800000000 ] - [ -0.0069323000000000, 0.0003888300000000, 0.0006740600000000 ] - [ 0.0116255300000000, 0.0001764300000000, -0.0028593800000000 ] - [ -0.0069323000000000, -0.0003888300000000, 0.0006740600000000 ] - [ 0.1523004500000000, 0.0000000000000000, -0.0328325100000000 ] - [ -0.0154396900000000, 0.0000000000000000, -0.0002360300000000 ] - [ 0.0087795300000000, 0.0000000000000000, -0.0006192900000000 ] - [ -0.0050723100000000, 0.0000000000000000, -0.0002691500000000 ] - [ -0.0093412600000000, -0.0139463500000000, -0.0071772200000000 ] - [ -0.0098129700000000, 0.0174834300000000, 0.0040552000000000 ] - [ -0.0093412600000000, 0.0139463500000000, -0.0071772200000000 ] - [ -0.0098129700000000, -0.0174834300000000, 0.0040552000000000 ] - [ -0.0116422000000000, 0.0000000000000000, 0.0146187900000000 ] - [ -0.0096144400000000, 0.0000000000000000, -0.0100109800000000 ] - [ -0.0024179200000000, 0.0000000000000000, 0.0010564900000000 ] - [ -0.0000352200000000, 0.0000000000000000, -0.0003260100000000 ] - [ 0.0100255100000000, 0.0091362700000000, -0.0051652800000000 ] - [ -0.0027531300000000, -0.0018403600000000, 0.0009058500000000 ] - [ 0.0100255100000000, -0.0091362700000000, -0.0051652800000000 ] - [ -0.0027531300000000, 0.0018403600000000, 0.0009058500000000 ] - [ -0.0036269500000000, 0.0000000000000000, -0.0157463100000000 ] - [ -0.0044561700000000, 0.0000000000000000, -0.0004562200000000 ] - [ -0.0007020200000000, 0.0000000000000000, -0.0007678400000000 ] - [ -0.0004231400000000, 0.0000000000000000, 0.0004774200000000 ] - [ 0.0072722000000000, -0.0203297600000000, 0.0120820600000000 ] - [ -0.0008984200000000, 0.0035366600000000, -0.0015724300000000 ] - [ 0.0072722000000000, 0.0203297600000000, 0.0120820600000000 ] - [ -0.0008984200000000, -0.0035366600000000, -0.0015724300000000 ] - [ -0.0018996800000000, 0.0000000000000000, -0.0061061900000000 ] - [ -0.0094710900000000, 0.0000000000000000, 0.0278943700000000 ] - [ 0.0008073500000000, 0.0000000000000000, -0.0003259300000000 ] - [ -0.0006777600000000, 0.0000000000000000, 0.0006309500000000 ] - [ -0.0097126200000000, -0.0046766200000000, 0.0031702300000000 ] - [ 0.0043397100000000, 0.0018603700000000, 0.0000544700000000 ] - [ -0.0034320000000000, 0.0018675100000000, 0.0017043400000000 ] - [ 0.0023241700000000, 0.0004903000000000, 0.0002171100000000 ] - [ -0.0034320000000000, -0.0018675100000000, 0.0017043400000000 ] - [ 0.0023241700000000, -0.0004903000000000, 0.0002171100000000 ] - [ -0.0097126200000000, 0.0046766200000000, 0.0031702300000000 ] - [ 0.0043397100000000, -0.0018603700000000, 0.0000544700000000 ] - [ -0.0106783400000000, -0.0048165700000000, 0.0031796800000000 ] - [ 0.0042522000000000, 0.0006072000000000, -0.0010617700000000 ] - [ -0.0106783400000000, 0.0048165700000000, 0.0031796800000000 ] - [ 0.0042522000000000, -0.0006072000000000, -0.0010617700000000 ] - [ -0.0029276000000000, 0.0000000000000000, 0.0052822900000000 ] - [ 0.0054120200000000, 0.0000000000000000, -0.0014310600000000 ] - [ -0.0007263000000000, 0.0000000000000000, 0.0001061600000000 ] - [ 0.0015194000000000, 0.0000000000000000, -0.0002528300000000 ] - [ -0.0093987200000000, -0.0024356200000000, -0.0008071900000000 ] - [ 0.0051134500000000, -0.0009037800000000, -0.0006495200000000 ] - [ -0.0017692200000000, -0.0010270400000000, 0.0005457400000000 ] - [ 0.0027144400000000, 0.0006541200000000, -0.0003930600000000 ] - [ -0.0093987200000000, 0.0024356200000000, -0.0008071900000000 ] - [ 0.0051134500000000, 0.0009037800000000, -0.0006495200000000 ] - [ -0.0017692200000000, 0.0010270400000000, 0.0005457400000000 ] - [ 0.0027144400000000, -0.0006541200000000, -0.0003930600000000 ] - [ -0.0033795400000000, 0.0070195200000000, -0.0004988300000000 ] - [ 0.0014275700000000, -0.0017854200000000, 0.0005223000000000 ] - [ -0.0287044400000000, 0.0067668500000000, 0.0064088300000000 ] - [ 0.0049063400000000, 0.0029159600000000, 0.0017973300000000 ] - [ -0.0287044400000000, -0.0067668500000000, 0.0064088300000000 ] - [ 0.0049063400000000, -0.0029159600000000, 0.0017973300000000 ] - [ -0.0033795400000000, -0.0070195200000000, -0.0004988300000000 ] - [ 0.0014275700000000, 0.0017854200000000, 0.0005223000000000 ] - [ -0.0032364800000000, 0.0042262900000000, -0.0063977800000000 ] - [ 0.0014869500000000, -0.0013916900000000, 0.0008148000000000 ] - [ -0.0032364800000000, -0.0042262900000000, -0.0063977800000000 ] - [ 0.0014869500000000, 0.0013916900000000, 0.0008148000000000 ] - [ 0.0090707000000000, 0.0000000000000000, 0.0037827500000000 ] - [ -0.0218980400000000, 0.0000000000000000, 0.0105751800000000 ] - [ 0.0013241200000000, 0.0000000000000000, -0.0000206800000000 ] - [ -0.0014553700000000, 0.0000000000000000, -0.0000905900000000 ] - [ 0.0034292900000000, -0.0023747800000000, 0.0012068500000000 ] - [ -0.0027724700000000, 0.0059900300000000, -0.0080670000000000 ] - [ 0.0013897400000000, 0.0005892500000000, 0.0010025700000000 ] - [ -0.0008490600000000, -0.0002713500000000, -0.0011583800000000 ] - [ 0.0034292900000000, 0.0023747800000000, 0.0012068500000000 ] - [ -0.0027724700000000, -0.0059900300000000, -0.0080670000000000 ] - [ 0.0013897400000000, -0.0005892500000000, 0.0010025700000000 ] - [ -0.0008490600000000, 0.0002713500000000, -0.0011583800000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003603300000000, 0.0042302800000000, -0.0011432900000000 ] - [ 0.0001057400000000, 0.0000511500000000, -0.0004776300000000 ] - [ 0.0003966800000000, 0.0041856200000000, 0.0012730800000000 ] - [ -0.0000771800000000, 0.0000279000000000, 0.0005937400000000 ] - [ 0.0005992900000000, -0.1448391500000000, -0.0005010100000000 ] - [ 0.0000374200000000, -0.0044481300000000, -0.0001812000000000 ] - [ 0.0000459600000000, 0.0252447200000000, -0.0001740600000000 ] - [ 0.0000415300000000, 0.0038392500000000, -0.0001733700000000 ] - [ 0.0137937700000000, 0.0081106400000000, 0.0073009300000000 ] - [ -0.0175554000000000, 0.0046519500000000, 0.0090622700000000 ] - [ -0.0139736100000000, 0.0081013500000000, -0.0069928900000000 ] - [ 0.0176100300000000, 0.0046229700000000, -0.0087868800000000 ] - [ -0.0000002300000000, -0.0144955900000000, -0.0000806800000000 ] - [ -0.0000366500000000, -0.0139366800000000, -0.0000736100000000 ] - [ -0.0000273200000000, 0.0083581700000000, -0.0000513200000000 ] - [ 0.0000008300000000, 0.0079116900000000, -0.0000506400000000 ] - [ -0.0014144100000000, 0.0227989000000000, -0.0264522800000000 ] - [ 0.0001742200000000, 0.0003606600000000, -0.0005829200000000 ] - [ 0.0012504300000000, 0.0229985300000000, 0.0273270800000000 ] - [ -0.0003940000000000, 0.0003488000000000, 0.0010451500000000 ] - [ -0.0003750700000000, -0.0281773000000000, -0.0002829100000000 ] - [ -0.0004303000000000, -0.0021139300000000, -0.0003686400000000 ] - [ -0.0004108200000000, 0.0064504700000000, -0.0003524800000000 ] - [ -0.0004110200000000, 0.0020580200000000, -0.0003490500000000 ] - [ 0.0084891600000000, 0.0169069700000000, -0.0088700100000000 ] - [ -0.0001862600000000, 0.0006318900000000, -0.0003399000000000 ] - [ -0.0078268600000000, 0.0169232700000000, 0.0096373800000000 ] - [ 0.0010163400000000, 0.0006168100000000, 0.0010436300000000 ] - [ 0.0001126100000000, -0.0007831300000000, -0.0002192800000000 ] - [ 0.0001345200000000, -0.0044480000000000, -0.0001392600000000 ] - [ 0.0001083000000000, 0.0022437600000000, -0.0002326100000000 ] - [ 0.0001132300000000, 0.0039992100000000, -0.0002373900000000 ] - [ 0.0033688100000000, 0.0052955500000000, 0.0063005600000000 ] - [ -0.0008013000000000, 0.0010766000000000, 0.0008457400000000 ] - [ -0.0036005000000000, -0.0098322800000000, -0.0057994000000000 ] - [ -0.0001953400000000, -0.0010741800000000, -0.0003036000000000 ] - [ 0.0033728900000000, -0.0100627800000000, 0.0058912500000000 ] - [ -0.0000056100000000, -0.0013163400000000, 0.0004356700000000 ] - [ -0.0035100000000000, 0.0052667900000000, -0.0060004800000000 ] - [ 0.0005859400000000, 0.0008523600000000, -0.0007118300000000 ] - [ 0.0030950400000000, -0.0025712700000000, 0.0062123700000000 ] - [ -0.0014711300000000, -0.0002210600000000, 0.0003477900000000 ] - [ -0.0024911800000000, -0.0014343200000000, -0.0066255500000000 ] - [ 0.0018222700000000, -0.0002120200000000, -0.0006574400000000 ] - [ 0.0004949000000000, 0.0082960900000000, 0.0002025000000000 ] - [ 0.0005059800000000, 0.0010035800000000, 0.0001894400000000 ] - [ 0.0004897200000000, -0.0037022800000000, 0.0002009700000000 ] - [ 0.0004863400000000, -0.0009891500000000, 0.0001992100000000 ] - [ -0.0002763300000000, 0.0171022400000000, 0.0012140500000000 ] - [ 0.0014431500000000, 0.0021340500000000, -0.0002459500000000 ] - [ 0.0016455300000000, -0.0063671700000000, 0.0012230900000000 ] - [ -0.0003563200000000, -0.0025017600000000, 0.0009693200000000 ] - [ 0.0009986200000000, 0.0177701200000000, -0.0009513600000000 ] - [ -0.0005368200000000, 0.0025138400000000, 0.0008821900000000 ] - [ -0.0007287900000000, -0.0059986700000000, -0.0005676700000000 ] - [ 0.0012536400000000, -0.0021390000000000, -0.0003326800000000 ] - [ -0.0027921400000000, -0.0070870500000000, -0.0002290300000000 ] - [ 0.0013076500000000, -0.0019824500000000, 0.0004671500000000 ] - [ -0.0126124000000000, 0.0162872100000000, 0.0023110900000000 ] - [ -0.0030548100000000, 0.0011327300000000, -0.0011950900000000 ] - [ 0.0109652000000000, 0.0162094700000000, -0.0026671700000000 ] - [ 0.0021455900000000, 0.0014697400000000, 0.0005638000000000 ] - [ 0.0019265900000000, -0.0067096800000000, -0.0004181300000000 ] - [ -0.0022223900000000, -0.0016135600000000, -0.0011034100000000 ] - [ -0.0041486600000000, -0.0024407200000000, 0.0057755700000000 ] - [ 0.0003354800000000, -0.0001383500000000, 0.0005797800000000 ] - [ 0.0032139600000000, -0.0024271900000000, -0.0061855400000000 ] - [ -0.0013156300000000, -0.0001265300000000, -0.0009819600000000 ] - [ -0.0001828100000000, 0.0038176100000000, 0.0001491300000000 ] - [ -0.0001646100000000, 0.0127462700000000, 0.0000853900000000 ] - [ -0.0001733300000000, -0.0030257800000000, 0.0001548500000000 ] - [ -0.0001827600000000, -0.0046737500000000, 0.0001591100000000 ] - [ -0.0005367900000000, 0.0034856200000000, 0.0001969700000000 ] - [ -0.0026064200000000, 0.0042040600000000, -0.0005911400000000 ] - [ 0.0001479600000000, -0.0023411200000000, -0.0005731200000000 ] - [ 0.0017663100000000, -0.0032421900000000, 0.0002216500000000 ] - [ 0.0007404700000000, 0.0032486800000000, -0.0003325600000000 ] - [ 0.0027971700000000, 0.0039234900000000, 0.0004330700000000 ] - [ 0.0000663100000000, -0.0025673100000000, 0.0004404900000000 ] - [ -0.0015600500000000, -0.0034692100000000, -0.0003490400000000 ]- atom: 5 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ -0.0034955200000000, 0.0056701200000000, 0.0189529800000000 ] - [ 0.0010907700000000, 0.0015418900000000, 0.0025216300000000 ] - [ -0.0034955200000000, -0.0056701200000000, 0.0189529800000000 ] - [ 0.0010907700000000, -0.0015418900000000, 0.0025216300000000 ] - [ 0.0327698900000000, 0.0000000000000000, -0.1190163000000000 ] - [ 0.0001533400000000, 0.0000000000000000, -0.0043160100000000 ] - [ 0.0004803500000000, 0.0000000000000000, -0.0062463000000000 ] - [ 0.0001452300000000, 0.0000000000000000, -0.0015659700000000 ] - [ 0.0073122800000000, 0.0071862300000000, -0.0112285500000000 ] - [ -0.0039272100000000, 0.0088822100000000, -0.0039359500000000 ] - [ 0.0073122800000000, -0.0071862300000000, -0.0112285500000000 ] - [ -0.0039272100000000, -0.0088822100000000, -0.0039359500000000 ] - [ -0.0115102300000000, 0.0000000000000000, 0.0154944600000000 ] - [ 0.0196707000000000, 0.0000000000000000, 0.0147827600000000 ] - [ -0.0020443800000000, 0.0000000000000000, 0.0028754700000000 ] - [ 0.0029886800000000, 0.0000000000000000, 0.0020581800000000 ] - [ 0.0001715200000000, -0.0279451400000000, -0.0101762000000000 ] - [ -0.0004226200000000, -0.0000364200000000, -0.0008868800000000 ] - [ 0.0001715200000000, 0.0279451400000000, -0.0101762000000000 ] - [ -0.0004226200000000, 0.0000364200000000, -0.0008868800000000 ] - [ 0.0138759800000000, 0.0000000000000000, 0.0343004500000000 ] - [ -0.0027791700000000, 0.0000000000000000, 0.0016315000000000 ] - [ 0.0000726400000000, 0.0000000000000000, 0.0020294800000000 ] - [ -0.0003879100000000, 0.0000000000000000, 0.0005724800000000 ] - [ -0.0029802200000000, -0.0120266000000000, 0.0078992400000000 ] - [ 0.0009943500000000, -0.0004815500000000, -0.0000023300000000 ] - [ -0.0029802200000000, 0.0120266000000000, 0.0078992400000000 ] - [ 0.0009943500000000, 0.0004815500000000, -0.0000023300000000 ] - [ 0.0071970000000000, 0.0000000000000000, -0.0005193200000000 ] - [ -0.0099628100000000, 0.0000000000000000, 0.0159002400000000 ] - [ 0.0005671900000000, 0.0000000000000000, -0.0002545800000000 ] - [ 0.0000210900000000, 0.0000000000000000, -0.0009445300000000 ] - [ -0.0007003700000000, 0.0118316200000000, 0.0012489900000000 ] - [ 0.0008735400000000, 0.0003554800000000, -0.0000919900000000 ] - [ -0.0014367100000000, -0.0061320500000000, 0.0005401600000000 ] - [ 0.0004180700000000, 0.0003704200000000, 0.0001024700000000 ] - [ -0.0014367100000000, 0.0061320500000000, 0.0005401600000000 ] - [ 0.0004180700000000, -0.0003704200000000, 0.0001024700000000 ] - [ -0.0007003700000000, -0.0118316200000000, 0.0012489900000000 ] - [ 0.0008735400000000, -0.0003554800000000, -0.0000919900000000 ] - [ -0.0027032300000000, 0.0007928200000000, 0.0131529000000000 ] - [ -0.0005581000000000, 0.0000869400000000, 0.0018246800000000 ] - [ -0.0027032300000000, -0.0007928200000000, 0.0131529000000000 ] - [ -0.0005581000000000, -0.0000869400000000, 0.0018246800000000 ] - [ 0.0011065500000000, 0.0000000000000000, -0.0156362600000000 ] - [ -0.0000776800000000, 0.0000000000000000, -0.0035180100000000 ] - [ 0.0000192300000000, 0.0000000000000000, -0.0016936100000000 ] - [ -0.0001017100000000, 0.0000000000000000, -0.0008487300000000 ] - [ -0.0019401200000000, 0.0014728900000000, 0.0075768500000000 ] - [ 0.0017316900000000, -0.0008238600000000, -0.0002439700000000 ] - [ 0.0010672100000000, 0.0018721200000000, 0.0003756700000000 ] - [ 0.0008748400000000, 0.0002609900000000, 0.0001634200000000 ] - [ -0.0019401200000000, -0.0014728900000000, 0.0075768500000000 ] - [ 0.0017316900000000, 0.0008238600000000, -0.0002439700000000 ] - [ 0.0010672100000000, -0.0018721200000000, 0.0003756700000000 ] - [ 0.0008748400000000, -0.0002609900000000, 0.0001634200000000 ] - [ 0.0020712800000000, 0.0043254300000000, 0.0014524900000000 ] - [ -0.0005381600000000, -0.0001960400000000, 0.0007103800000000 ] - [ -0.0072810200000000, -0.0013060100000000, 0.0091374700000000 ] - [ -0.0018611900000000, -0.0001335100000000, 0.0018634400000000 ] - [ -0.0072810200000000, 0.0013060100000000, 0.0091374700000000 ] - [ -0.0018611900000000, 0.0001335100000000, 0.0018634400000000 ] - [ 0.0020712800000000, -0.0043254300000000, 0.0014524900000000 ] - [ -0.0005381600000000, 0.0001960400000000, 0.0007103800000000 ] - [ -0.0000009600000000, 0.0014104800000000, -0.0046266700000000 ] - [ -0.0025382800000000, 0.0007740300000000, -0.0008374100000000 ] - [ -0.0000009600000000, -0.0014104800000000, -0.0046266700000000 ] - [ -0.0025382800000000, -0.0007740300000000, -0.0008374100000000 ] - [ -0.0049358200000000, 0.0000000000000000, 0.0022810700000000 ] - [ -0.0130558700000000, 0.0000000000000000, 0.0123858000000000 ] - [ -0.0003603300000000, 0.0000000000000000, 0.0006703700000000 ] - [ -0.0014012200000000, 0.0000000000000000, 0.0012910200000000 ] - [ -0.0043432400000000, 0.0020089300000000, -0.0026927000000000 ] - [ 0.0014286400000000, 0.0026499400000000, -0.0074265100000000 ] - [ 0.0000666200000000, -0.0001570500000000, -0.0005515200000000 ] - [ 0.0004007800000000, -0.0006864700000000, -0.0006789200000000 ] - [ -0.0043432400000000, -0.0020089300000000, -0.0026927000000000 ] - [ 0.0014286400000000, -0.0026499400000000, -0.0074265100000000 ] - [ 0.0000666200000000, 0.0001570500000000, -0.0005515200000000 ] - [ 0.0004007800000000, 0.0006864700000000, -0.0006789200000000 ]- atom: 5 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ 0.0035234400000000, -0.0057477800000000, -0.0188709600000000 ] - [ -0.0010579200000000, -0.0015508800000000, -0.0024076100000000 ] - [ 0.0035234400000000, 0.0057477800000000, -0.0188709600000000 ] - [ -0.0010579200000000, 0.0015508800000000, -0.0024076100000000 ] - [ -0.0322370000000000, 0.0000000000000000, 0.1199172900000000 ] - [ -0.0000770400000000, 0.0000000000000000, 0.0039694100000000 ] - [ -0.0003775600000000, 0.0000000000000000, 0.0058899300000000 ] - [ -0.0000681400000000, 0.0000000000000000, 0.0012176600000000 ] - [ -0.0073854700000000, -0.0071801200000000, 0.0116383700000000 ] - [ 0.0038034300000000, -0.0088742000000000, 0.0043481500000000 ] - [ -0.0073854700000000, 0.0071801200000000, 0.0116383700000000 ] - [ 0.0038034300000000, 0.0088742000000000, 0.0043481500000000 ] - [ 0.0113274000000000, 0.0000000000000000, -0.0156117600000000 ] - [ -0.0195675200000000, 0.0000000000000000, -0.0148635300000000 ] - [ 0.0020095200000000, 0.0000000000000000, -0.0029958300000000 ] - [ -0.0030172900000000, 0.0000000000000000, -0.0021758400000000 ] - [ -0.0004093000000000, 0.0278017900000000, 0.0104239700000000 ] - [ 0.0002038600000000, 0.0000358000000000, 0.0013499800000000 ] - [ -0.0004093000000000, -0.0278017900000000, 0.0104239700000000 ] - [ 0.0002038600000000, -0.0000358000000000, 0.0013499800000000 ] - [ -0.0149446900000000, 0.0000000000000000, -0.0353008500000000 ] - [ 0.0019694000000000, 0.0000000000000000, -0.0023199100000000 ] - [ -0.0008972900000000, 0.0000000000000000, -0.0027321600000000 ] - [ -0.0004331500000000, 0.0000000000000000, -0.0012677300000000 ] - [ 0.0037676000000000, 0.0120493700000000, -0.0072448700000000 ] - [ -0.0001701200000000, 0.0004821700000000, 0.0006884300000000 ] - [ 0.0037676000000000, -0.0120493700000000, -0.0072448700000000 ] - [ -0.0001701200000000, -0.0004821700000000, 0.0006884300000000 ] - [ -0.0070337100000000, 0.0000000000000000, 0.0000750200000000 ] - [ 0.0102661200000000, 0.0000000000000000, -0.0163252000000000 ] - [ -0.0003450300000000, 0.0000000000000000, -0.0002080800000000 ] - [ 0.0002016600000000, 0.0000000000000000, 0.0005008700000000 ] - [ 0.0006853800000000, -0.0118090500000000, -0.0004218100000000 ] - [ -0.0010825000000000, -0.0001181200000000, 0.0002304700000000 ] - [ 0.0012323700000000, 0.0063402700000000, -0.0003809400000000 ] - [ -0.0006251400000000, -0.0001367300000000, 0.0000307900000000 ] - [ 0.0012323700000000, -0.0063402700000000, -0.0003809400000000 ] - [ -0.0006251400000000, 0.0001367300000000, 0.0000307900000000 ] - [ 0.0006853800000000, 0.0118090500000000, -0.0004218100000000 ] - [ -0.0010825000000000, 0.0001181200000000, 0.0002304700000000 ] - [ 0.0030857200000000, -0.0008693800000000, -0.0134380900000000 ] - [ 0.0009097400000000, -0.0000892500000000, -0.0021387100000000 ] - [ 0.0030857200000000, 0.0008693800000000, -0.0134380900000000 ] - [ 0.0009097400000000, 0.0000892500000000, -0.0021387100000000 ] - [ -0.0000680500000000, 0.0000000000000000, 0.0160195200000000 ] - [ 0.0010482100000000, 0.0000000000000000, 0.0038991200000000 ] - [ 0.0009609700000000, 0.0000000000000000, 0.0020904600000000 ] - [ 0.0010811100000000, 0.0000000000000000, 0.0012439900000000 ] - [ 0.0023649300000000, -0.0024373100000000, -0.0079852100000000 ] - [ -0.0008276100000000, 0.0004661200000000, 0.0008649300000000 ] - [ -0.0001665800000000, -0.0022432700000000, 0.0002547800000000 ] - [ 0.0000314800000000, -0.0006215000000000, 0.0004666700000000 ] - [ 0.0023649300000000, 0.0024373100000000, -0.0079852100000000 ] - [ -0.0008276100000000, -0.0004661200000000, 0.0008649300000000 ] - [ -0.0001665800000000, 0.0022432700000000, 0.0002547800000000 ] - [ 0.0000314800000000, 0.0006215000000000, 0.0004666700000000 ] - [ -0.0029648900000000, -0.0046879100000000, -0.0020774700000000 ] - [ -0.0003588900000000, -0.0001666600000000, -0.0013393700000000 ] - [ 0.0062064100000000, 0.0010339800000000, -0.0097199900000000 ] - [ 0.0009573500000000, -0.0002315500000000, -0.0024829200000000 ] - [ 0.0062064100000000, -0.0010339800000000, -0.0097199900000000 ] - [ 0.0009573500000000, 0.0002315500000000, -0.0024829200000000 ] - [ -0.0029648900000000, 0.0046879100000000, -0.0020774700000000 ] - [ -0.0003588900000000, 0.0001666600000000, -0.0013393700000000 ] - [ -0.0009700600000000, -0.0014104500000000, 0.0042679600000000 ] - [ 0.0015538700000000, -0.0007687800000000, 0.0004449500000000 ] - [ -0.0009700600000000, 0.0014104500000000, 0.0042679600000000 ] - [ 0.0015538700000000, 0.0007687800000000, 0.0004449500000000 ] - [ 0.0045953900000000, 0.0000000000000000, -0.0020029400000000 ] - [ 0.0134159800000000, 0.0000000000000000, -0.0122613200000000 ] - [ 0.0000084600000000, 0.0000000000000000, -0.0003624000000000 ] - [ 0.0010572300000000, 0.0000000000000000, -0.0009988100000000 ] - [ 0.0045710800000000, -0.0017915700000000, 0.0025636800000000 ] - [ -0.0012560500000000, -0.0024096700000000, 0.0072790800000000 ] - [ 0.0001392600000000, 0.0003918300000000, 0.0004180900000000 ] - [ -0.0001988600000000, 0.0009276000000000, 0.0005392000000000 ] - [ 0.0045710800000000, 0.0017915700000000, 0.0025636800000000 ] - [ -0.0012560500000000, 0.0024096700000000, 0.0072790800000000 ] - [ 0.0001392600000000, -0.0003918300000000, 0.0004180900000000 ] - [ -0.0001988600000000, -0.0009276000000000, 0.0005392000000000 ]- atom: 17 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ -0.0120001500000000, 0.0000000000000000, -0.0008972900000000 ] - [ 0.0031201700000000, 0.0000000000000000, 0.0006651600000000 ] - [ -0.0012032200000000, 0.0000000000000000, 0.0007304100000000 ] - [ 0.0008884100000000, 0.0000000000000000, -0.0002592400000000 ] - [ -0.0100640400000000, -0.0013758200000000, 0.0001535300000000 ] - [ 0.0026943400000000, 0.0002919900000000, -0.0004992300000000 ] - [ -0.0100640400000000, 0.0013758200000000, 0.0001535300000000 ] - [ 0.0026943400000000, -0.0002919900000000, -0.0004992300000000 ] - [ 0.0019884400000000, 0.0000000000000000, 0.0072661300000000 ] - [ 0.0096366400000000, 0.0000000000000000, -0.0100195200000000 ] - [ -0.0007289600000000, 0.0000000000000000, 0.0006332900000000 ] - [ 0.0007421400000000, 0.0000000000000000, 0.0000807200000000 ] - [ 0.0018159700000000, -0.0055975100000000, -0.0031912600000000 ] - [ 0.0074741100000000, 0.0083031600000000, 0.0029034700000000 ] - [ 0.0018159700000000, 0.0055975100000000, -0.0031912600000000 ] - [ 0.0074741100000000, -0.0083031600000000, 0.0029034700000000 ] - [ -0.4249118000000000, 0.0000000000000000, -0.0130875100000000 ] - [ 0.0020524200000000, 0.0000000000000000, 0.0003800500000000 ] - [ -0.0021775700000000, 0.0000000000000000, -0.0011476200000000 ] - [ 0.0001037300000000, 0.0000000000000000, 0.0005810700000000 ] - [ 0.0000369500000000, -0.0001656900000000, -0.0006018900000000 ] - [ 0.0002780800000000, -0.0001636000000000, -0.0004042600000000 ] - [ 0.0000369500000000, 0.0001656900000000, -0.0006018900000000 ] - [ 0.0002780800000000, 0.0001636000000000, -0.0004042600000000 ] - [ 0.1240240500000000, 0.0000000000000000, -0.0029189600000000 ] - [ 0.0041355700000000, 0.0000000000000000, 0.0004563700000000 ] - [ -0.0005298800000000, 0.0000000000000000, -0.0003694700000000 ] - [ 0.0006903200000000, 0.0000000000000000, 0.0011026900000000 ] - [ -0.0010351300000000, -0.0007533400000000, -0.0001516100000000 ] - [ 0.0008981500000000, 0.0006945500000000, -0.0003730200000000 ] - [ -0.0010351300000000, 0.0007533400000000, -0.0001516100000000 ] - [ 0.0008981500000000, -0.0006945500000000, -0.0003730200000000 ] - [ 0.0992896400000000, 0.0539752200000000, 0.0286918700000000 ] - [ -0.0022168200000000, -0.0002889100000000, -0.0000068800000000 ] - [ 0.0005894700000000, 0.0030195300000000, 0.0008360000000000 ] - [ -0.0008222300000000, -0.0003437900000000, -0.0002276300000000 ] - [ 0.0992896400000000, -0.0539752200000000, 0.0286918700000000 ] - [ -0.0022168200000000, 0.0002889100000000, -0.0000068800000000 ] - [ 0.0005894700000000, -0.0030195300000000, 0.0008360000000000 ] - [ -0.0008222300000000, 0.0003437900000000, -0.0002276300000000 ] - [ 0.0825922700000000, 0.0000000000000000, -0.0398849300000000 ] - [ -0.0018000600000000, 0.0000000000000000, 0.0000511200000000 ] - [ 0.0002660900000000, 0.0000000000000000, 0.0007373900000000 ] - [ -0.0000986800000000, 0.0000000000000000, -0.0003430200000000 ] - [ 0.0024288800000000, 0.0002137700000000, -0.0001778400000000 ] - [ 0.0001261000000000, -0.0004426300000000, 0.0007043900000000 ] - [ 0.0024288800000000, -0.0002137700000000, -0.0001778400000000 ] - [ 0.0001261000000000, 0.0004426300000000, 0.0007043900000000 ] - [ 0.0027564300000000, -0.0013850900000000, 0.0002553200000000 ] - [ 0.0000639500000000, 0.0004263800000000, 0.0003354900000000 ] - [ 0.0012438200000000, 0.0000627800000000, 0.0007546100000000 ] - [ -0.0000847900000000, -0.0002372900000000, 0.0003719700000000 ] - [ 0.0012438200000000, -0.0000627800000000, 0.0007546100000000 ] - [ -0.0000847900000000, 0.0002372900000000, 0.0003719700000000 ] - [ 0.0027564300000000, 0.0013850900000000, 0.0002553200000000 ] - [ 0.0000639500000000, -0.0004263800000000, 0.0003354900000000 ] - [ 0.0068332500000000, 0.0014019300000000, 0.0013757900000000 ] - [ -0.0040695900000000, 0.0010384400000000, 0.0002127400000000 ] - [ 0.0007661700000000, 0.0008877900000000, -0.0005123500000000 ] - [ -0.0010138200000000, -0.0005059900000000, -0.0005833100000000 ] - [ 0.0068332500000000, -0.0014019300000000, 0.0013757900000000 ] - [ -0.0040695900000000, -0.0010384400000000, 0.0002127400000000 ] - [ 0.0007661700000000, -0.0008877900000000, -0.0005123500000000 ] - [ -0.0010138200000000, 0.0005059900000000, -0.0005833100000000 ] - [ 0.0045321000000000, 0.0000000000000000, -0.0011358100000000 ] - [ -0.0041128300000000, 0.0000000000000000, -0.0015001900000000 ] - [ 0.0004690200000000, 0.0000000000000000, 0.0001208100000000 ] - [ -0.0007301800000000, 0.0000000000000000, -0.0004691300000000 ] - [ -0.0005199200000000, 0.0008318700000000, -0.0005068300000000 ] - [ -0.0004051600000000, -0.0005746000000000, 0.0003997100000000 ] - [ -0.0005199200000000, -0.0008318700000000, -0.0005068300000000 ] - [ -0.0004051600000000, 0.0005746000000000, 0.0003997100000000 ] - [ 0.0002103600000000, 0.0006441300000000, 0.0001645200000000 ] - [ -0.0000362100000000, -0.0002567900000000, -0.0000326400000000 ] - [ -0.0002996400000000, -0.0005159400000000, 0.0002846500000000 ] - [ -0.0004123300000000, 0.0005153600000000, -0.0005615700000000 ] - [ -0.0002996400000000, 0.0005159400000000, 0.0002846500000000 ] - [ -0.0004123300000000, -0.0005153600000000, -0.0005615700000000 ] - [ 0.0002103600000000, -0.0006441300000000, 0.0001645200000000 ] - [ -0.0000362100000000, 0.0002567900000000, -0.0000326400000000 ]- atom: 17 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ 0.0120707300000000, 0.0000000000000000, 0.0009394000000000 ] - [ -0.0030743800000000, 0.0000000000000000, -0.0005311100000000 ] - [ 0.0012394800000000, 0.0000000000000000, -0.0006206600000000 ] - [ -0.0008549100000000, 0.0000000000000000, 0.0003716500000000 ] - [ 0.0101835000000000, 0.0013100000000000, -0.0004701700000000 ] - [ -0.0025981200000000, -0.0002756400000000, 0.0001423200000000 ] - [ 0.0101835000000000, -0.0013100000000000, -0.0004701700000000 ] - [ -0.0025981200000000, 0.0002756400000000, 0.0001423200000000 ] - [ -0.0020782600000000, 0.0000000000000000, -0.0069540900000000 ] - [ -0.0096833600000000, 0.0000000000000000, 0.0102461400000000 ] - [ 0.0006531300000000, 0.0000000000000000, -0.0002827700000000 ] - [ -0.0008312500000000, 0.0000000000000000, 0.0002662800000000 ] - [ -0.0018524300000000, 0.0056367500000000, 0.0030809800000000 ] - [ -0.0074717000000000, -0.0081713100000000, -0.0029530700000000 ] - [ -0.0018524300000000, -0.0056367500000000, 0.0030809800000000 ] - [ -0.0074717000000000, 0.0081713100000000, -0.0029530700000000 ] - [ 0.4369371600000000, 0.0000000000000000, 0.0124095600000000 ] - [ -0.0022693400000000, 0.0000000000000000, 0.0000831200000000 ] - [ 0.0019566400000000, 0.0000000000000000, 0.0016111400000000 ] - [ -0.0003252900000000, 0.0000000000000000, -0.0001174600000000 ] - [ -0.0008609100000000, 0.0001696900000000, -0.0000909600000000 ] - [ -0.0011028400000000, 0.0001679700000000, -0.0002962700000000 ] - [ -0.0008609100000000, -0.0001696900000000, -0.0000909600000000 ] - [ -0.0011028400000000, -0.0001679700000000, -0.0002962700000000 ] - [ -0.1332676300000000, 0.0000000000000000, 0.0039971000000000 ] - [ -0.0032564800000000, 0.0000000000000000, 0.0002400900000000 ] - [ 0.0013551800000000, 0.0000000000000000, 0.0010690400000000 ] - [ 0.0001317300000000, 0.0000000000000000, -0.0003997800000000 ] - [ 0.0012593100000000, 0.0007592800000000, -0.0003146100000000 ] - [ -0.0006772200000000, -0.0006975000000000, -0.0000943100000000 ] - [ 0.0012593100000000, -0.0007592800000000, -0.0003146100000000 ] - [ -0.0006772200000000, 0.0006975000000000, -0.0000943100000000 ] - [ -0.0998864800000000, -0.0529366000000000, -0.0280771200000000 ] - [ 0.0020067900000000, 0.0005113500000000, 0.0001407900000000 ] - [ -0.0008005700000000, -0.0027945000000000, -0.0007055600000000 ] - [ 0.0006131000000000, 0.0005785000000000, 0.0003590600000000 ] - [ -0.0998864800000000, 0.0529366000000000, -0.0280771200000000 ] - [ 0.0020067900000000, -0.0005113500000000, 0.0001407900000000 ] - [ -0.0008005700000000, 0.0027945000000000, -0.0007055600000000 ] - [ 0.0006131000000000, -0.0005785000000000, 0.0003590600000000 ] - [ -0.0826867700000000, 0.0000000000000000, 0.0393593700000000 ] - [ 0.0021426200000000, 0.0000000000000000, -0.0003539100000000 ] - [ 0.0000870800000000, 0.0000000000000000, -0.0010484000000000 ] - [ 0.0004490500000000, 0.0000000000000000, 0.0000330400000000 ] - [ -0.0014521000000000, -0.0002183200000000, 0.0005722700000000 ] - [ 0.0008562300000000, 0.0004359800000000, -0.0003015100000000 ] - [ -0.0014521000000000, 0.0002183200000000, 0.0005722700000000 ] - [ 0.0008562300000000, -0.0004359800000000, -0.0003015100000000 ] - [ -0.0018611400000000, 0.0010182800000000, 0.0003855200000000 ] - [ 0.0008373300000000, -0.0007915700000000, 0.0003014400000000 ] - [ -0.0003455600000000, -0.0004250600000000, -0.0001247200000000 ] - [ 0.0009888200000000, -0.0001235200000000, 0.0002637400000000 ] - [ -0.0003455600000000, 0.0004250600000000, -0.0001247200000000 ] - [ 0.0009888200000000, 0.0001235200000000, 0.0002637400000000 ] - [ -0.0018611400000000, -0.0010182800000000, 0.0003855200000000 ] - [ 0.0008373300000000, 0.0007915700000000, 0.0003014400000000 ] - [ -0.0081289700000000, -0.0021616000000000, -0.0022170900000000 ] - [ 0.0031285600000000, -0.0013809000000000, -0.0008363700000000 ] - [ -0.0016728400000000, -0.0012486300000000, -0.0001246100000000 ] - [ 0.0001138000000000, 0.0001398500000000, -0.0000550600000000 ] - [ -0.0081289700000000, 0.0021616000000000, -0.0022170900000000 ] - [ 0.0031285600000000, 0.0013809000000000, -0.0008363700000000 ] - [ -0.0016728400000000, 0.0012486300000000, -0.0001246100000000 ] - [ 0.0001138000000000, -0.0001398500000000, -0.0000550600000000 ] - [ -0.0058324100000000, 0.0000000000000000, 0.0011879400000000 ] - [ 0.0030898400000000, 0.0000000000000000, 0.0010795400000000 ] - [ -0.0014488400000000, 0.0000000000000000, -0.0005177600000000 ] - [ -0.0002511400000000, 0.0000000000000000, 0.0000693400000000 ] - [ 0.0001630400000000, -0.0008305000000000, 0.0008138600000000 ] - [ 0.0000613700000000, 0.0005756200000000, -0.0000865300000000 ] - [ 0.0001630400000000, 0.0008305000000000, 0.0008138600000000 ] - [ 0.0000613700000000, -0.0005756200000000, -0.0000865300000000 ] - [ -0.0000056700000000, -0.0004116900000000, -0.0002967800000000 ] - [ 0.0002454400000000, 0.0004905700000000, -0.0000969000000000 ] - [ 0.0005013500000000, 0.0007579700000000, -0.0004159600000000 ] - [ 0.0006316100000000, -0.0002808500000000, 0.0004292400000000 ] - [ 0.0005013500000000, -0.0007579700000000, -0.0004159600000000 ] - [ 0.0006316100000000, 0.0002808500000000, 0.0004292400000000 ] - [ -0.0000056700000000, 0.0004116900000000, -0.0002967800000000 ] - [ 0.0002454400000000, -0.0004905700000000, -0.0000969000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000155200000000, -0.0280525000000000, 0.0000727800000000 ] - [ 0.0000200100000000, -0.0025675100000000, 0.0000653400000000 ] - [ 0.0000243800000000, 0.0069353000000000, 0.0000648600000000 ] - [ 0.0000123300000000, 0.0025827000000000, 0.0000565600000000 ] - [ -0.0090523000000000, 0.0229942300000000, -0.0282295400000000 ] - [ 0.0018768900000000, 0.0003507000000000, -0.0002165800000000 ] - [ 0.0090421600000000, 0.0228058600000000, 0.0274772400000000 ] - [ -0.0017981200000000, 0.0003590100000000, -0.0001340700000000 ] - [ -0.0000325900000000, -0.0007836800000000, 0.0001820800000000 ] - [ -0.0001012300000000, -0.0044485900000000, 0.0002041000000000 ] - [ -0.0000536600000000, 0.0022441200000000, 0.0001722900000000 ] - [ -0.0000308700000000, 0.0039995200000000, 0.0001705700000000 ] - [ -0.0048009300000000, 0.0004426700000000, -0.0010515300000000 ] - [ 0.0206959700000000, 0.0150743600000000, 0.0066816200000000 ] - [ 0.0047119900000000, 0.0004594100000000, 0.0009392700000000 ] - [ -0.0206465700000000, 0.0149580900000000, -0.0067491400000000 ] - [ -0.0047837000000000, -0.4526176800000000, -0.0054013800000000 ] - [ -0.0001057400000000, -0.0001917400000000, 0.0002324600000000 ] - [ -0.0001234200000000, 0.0092122300000000, 0.0002065100000000 ] - [ -0.0001117000000000, 0.0007550700000000, 0.0002329800000000 ] - [ -0.0008091700000000, -0.0019226500000000, 0.0019546400000000 ] - [ -0.0001690400000000, 0.0001819300000000, 0.0015131600000000 ] - [ -0.0000268500000000, -0.0019023900000000, -0.0026441500000000 ] - [ -0.0006367500000000, 0.0001999400000000, -0.0022082000000000 ] - [ 0.0008768200000000, 0.0306575400000000, 0.0005059100000000 ] - [ 0.0004087800000000, -0.0063144100000000, 0.0003301600000000 ] - [ 0.0004089400000000, 0.0024722700000000, 0.0003523900000000 ] - [ 0.0004104800000000, 0.0030808000000000, 0.0003499000000000 ] - [ -0.0006502300000000, 0.0001309800000000, -0.0004234200000000 ] - [ 0.0008078100000000, 0.0018937500000000, 0.0000235500000000 ] - [ 0.0008624900000000, 0.0001346400000000, -0.0000386100000000 ] - [ -0.0005840300000000, 0.0018927000000000, -0.0004896300000000 ] - [ 0.0416984600000000, 0.1436185700000000, 0.0435886700000000 ] - [ -0.0000147200000000, 0.0010373200000000, 0.0004486100000000 ] - [ -0.0024878500000000, -0.0094292800000000, -0.0003012600000000 ] - [ -0.0003274500000000, -0.0007208000000000, -0.0000579800000000 ] - [ -0.0373311300000000, 0.1328970500000000, -0.0375349200000000 ] - [ -0.0001973900000000, 0.0008015200000000, -0.0003139200000000 ] - [ 0.0022597900000000, -0.0096765200000000, 0.0004191300000000 ] - [ 0.0001240700000000, -0.0009538300000000, 0.0001896200000000 ] - [ 0.0003785200000000, 0.0662483100000000, -0.0000863200000000 ] - [ 0.0001719700000000, 0.0005110300000000, -0.0001526000000000 ] - [ 0.0001711300000000, -0.0042869200000000, -0.0001485400000000 ] - [ 0.0001795000000000, -0.0007328200000000, -0.0001561000000000 ] - [ 0.0029771000000000, -0.0006944200000000, -0.0028427500000000 ] - [ -0.0022077900000000, 0.0001638800000000, -0.0021373500000000 ] - [ -0.0019834800000000, -0.0006957900000000, 0.0032190300000000 ] - [ 0.0031868800000000, 0.0001662200000000, 0.0025496400000000 ] - [ -0.0001581000000000, 0.0032280100000000, 0.0017131800000000 ] - [ -0.0000087500000000, 0.0002978600000000, 0.0001038000000000 ] - [ -0.0013330200000000, -0.0026190300000000, -0.0018186100000000 ] - [ 0.0007643000000000, -0.0011366600000000, 0.0007543700000000 ] - [ 0.0022527600000000, -0.0022663500000000, 0.0024748800000000 ] - [ 0.0001345800000000, -0.0007649000000000, -0.0001181500000000 ] - [ 0.0010624000000000, 0.0035733300000000, -0.0011052600000000 ] - [ 0.0009268100000000, 0.0006303700000000, 0.0005171200000000 ] - [ 0.0233550700000000, 0.0190068800000000, 0.0067059800000000 ] - [ 0.0042345500000000, 0.0030735100000000, -0.0019313100000000 ] - [ 0.0004531400000000, -0.0026986200000000, -0.0006915400000000 ] - [ -0.0015883100000000, -0.0029059300000000, 0.0008655700000000 ] - [ -0.0246020700000000, 0.0195190200000000, -0.0074917300000000 ] - [ -0.0051444000000000, 0.0034409100000000, 0.0013205700000000 ] - [ -0.0013413300000000, -0.0023326800000000, 0.0000557200000000 ] - [ 0.0006821500000000, -0.0025474000000000, -0.0015083900000000 ] - [ -0.0005165400000000, 0.0036035000000000, -0.0001892700000000 ] - [ -0.0005182900000000, 0.0051852100000000, -0.0001986600000000 ] - [ -0.0004851500000000, -0.0014743400000000, -0.0002019700000000 ] - [ -0.0004924000000000, -0.0046880300000000, -0.0001991100000000 ] - [ 0.0000827900000000, 0.0001841400000000, -0.0005595400000000 ] - [ -0.0012349300000000, 0.0003783400000000, 0.0006630900000000 ] - [ -0.0004291200000000, 0.0001759200000000, 0.0008595000000000 ] - [ 0.0008667100000000, 0.0003505100000000, -0.0003478500000000 ] - [ 0.0004330300000000, -0.0002459100000000, -0.0002262900000000 ] - [ 0.0005348200000000, -0.0022003500000000, -0.0012662000000000 ] - [ -0.0002862100000000, 0.0006654800000000, 0.0000324700000000 ] - [ 0.0016204900000000, 0.0010142400000000, 0.0049894600000000 ] - [ 0.0004982300000000, 0.0004389900000000, -0.0001623100000000 ] - [ -0.0014285100000000, 0.0007713500000000, -0.0051566500000000 ] - [ -0.0002209500000000, -0.0004854200000000, 0.0000947900000000 ] - [ -0.0003379900000000, -0.0024421400000000, 0.0011372300000000 ]- atom: 17 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ -0.0082032900000000, 0.0000000000000000, 0.0439513700000000 ] - [ 0.0009867300000000, 0.0000000000000000, 0.0022059600000000 ] - [ -0.0000505700000000, 0.0000000000000000, 0.0027414400000000 ] - [ 0.0005613200000000, 0.0000000000000000, 0.0010190000000000 ] - [ 0.0053284000000000, -0.0268138300000000, -0.0104491600000000 ] - [ -0.0006284500000000, -0.0008134400000000, -0.0012897000000000 ] - [ 0.0053284000000000, 0.0268138300000000, -0.0104491600000000 ] - [ -0.0006284500000000, 0.0008134400000000, -0.0012897000000000 ] - [ 0.0057445400000000, 0.0000000000000000, -0.0001149000000000 ] - [ -0.0282501900000000, 0.0000000000000000, 0.0162890100000000 ] - [ 0.0000426500000000, 0.0000000000000000, 0.0001534200000000 ] - [ -0.0008877800000000, 0.0000000000000000, -0.0005446200000000 ] - [ -0.0027331000000000, -0.0000257800000000, 0.0004590800000000 ] - [ 0.0111031700000000, 0.0062456700000000, 0.0052747100000000 ] - [ -0.0027331000000000, 0.0000257800000000, 0.0004590800000000 ] - [ 0.0111031700000000, -0.0062456700000000, 0.0052747100000000 ] - [ -0.0172006600000000, 0.0000000000000000, -0.4033108400000000 ] - [ 0.0000466500000000, 0.0000000000000000, 0.0000582300000000 ] - [ -0.0014898500000000, 0.0000000000000000, -0.0058751400000000 ] - [ 0.0002365100000000, 0.0000000000000000, 0.0000074600000000 ] - [ -0.0008175600000000, -0.0027358800000000, 0.0021921600000000 ] - [ -0.0004449500000000, -0.0017158500000000, 0.0019480900000000 ] - [ -0.0008175600000000, 0.0027358800000000, 0.0021921600000000 ] - [ -0.0004449500000000, 0.0017158500000000, 0.0019480900000000 ] - [ -0.0029198800000000, 0.0000000000000000, 0.0353174900000000 ] - [ 0.0005630300000000, 0.0000000000000000, -0.0040883200000000 ] - [ -0.0009398400000000, 0.0000000000000000, -0.0003562100000000 ] - [ 0.0007779500000000, 0.0000000000000000, -0.0006059000000000 ] - [ 0.0001849700000000, -0.0001943100000000, -0.0004577000000000 ] - [ -0.0000293400000000, 0.0002575000000000, 0.0041745400000000 ] - [ 0.0001849700000000, 0.0001943100000000, -0.0004577000000000 ] - [ -0.0000293400000000, -0.0002575000000000, 0.0041745400000000 ] - [ 0.0225433000000000, 0.0398371000000000, 0.0917741200000000 ] - [ -0.0000763100000000, 0.0004789100000000, 0.0001018800000000 ] - [ 0.0018721700000000, 0.0045712300000000, 0.0020070600000000 ] - [ -0.0001794400000000, 0.0001150700000000, 0.0002695500000000 ] - [ 0.0225433000000000, -0.0398371000000000, 0.0917741200000000 ] - [ -0.0000763100000000, -0.0004789100000000, 0.0001018800000000 ] - [ 0.0018721700000000, -0.0045712300000000, 0.0020070600000000 ] - [ -0.0001794400000000, -0.0001150700000000, 0.0002695500000000 ] - [ -0.0208006600000000, 0.0000000000000000, 0.1140684300000000 ] - [ 0.0001342100000000, 0.0000000000000000, 0.0007644200000000 ] - [ 0.0008688200000000, 0.0000000000000000, 0.0025526500000000 ] - [ -0.0000464200000000, 0.0000000000000000, 0.0001540200000000 ] - [ 0.0017860600000000, -0.0003371300000000, -0.0027229500000000 ] - [ -0.0008416200000000, 0.0005115200000000, -0.0028819300000000 ] - [ 0.0017860600000000, 0.0003371300000000, -0.0027229500000000 ] - [ -0.0008416200000000, -0.0005115200000000, -0.0028819300000000 ] - [ -0.0014198800000000, 0.0021017900000000, -0.0047276800000000 ] - [ 0.0030678600000000, 0.0030162300000000, -0.0017596200000000 ] - [ 0.0007064200000000, -0.0002748900000000, 0.0000036900000000 ] - [ 0.0006392200000000, -0.0006815900000000, -0.0002315000000000 ] - [ 0.0007064200000000, 0.0002748900000000, 0.0000036900000000 ] - [ 0.0006392200000000, 0.0006815900000000, -0.0002315000000000 ] - [ -0.0014198800000000, -0.0021017900000000, -0.0047276800000000 ] - [ 0.0030678600000000, -0.0030162300000000, -0.0017596200000000 ] - [ 0.0141907900000000, 0.0078835200000000, 0.0078382900000000 ] - [ 0.0005396200000000, -0.0018192200000000, 0.0039086000000000 ] - [ -0.0011753700000000, 0.0004696300000000, 0.0010911700000000 ] - [ -0.0008526900000000, -0.0001505600000000, 0.0008969300000000 ] - [ 0.0141907900000000, -0.0078835200000000, 0.0078382900000000 ] - [ 0.0005396200000000, 0.0018192200000000, 0.0039086000000000 ] - [ -0.0011753700000000, -0.0004696300000000, 0.0010911700000000 ] - [ -0.0008526900000000, 0.0001505600000000, 0.0008969300000000 ] - [ -0.0281155300000000, 0.0000000000000000, 0.0218653000000000 ] - [ -0.0047326900000000, 0.0000000000000000, 0.0005989100000000 ] - [ -0.0000120100000000, 0.0000000000000000, 0.0002869700000000 ] - [ -0.0015962500000000, 0.0000000000000000, -0.0000361400000000 ] - [ -0.0000684500000000, 0.0001782900000000, 0.0004154300000000 ] - [ 0.0018931200000000, 0.0044772100000000, -0.0036160600000000 ] - [ -0.0000684500000000, -0.0001782900000000, 0.0004154300000000 ] - [ 0.0018931200000000, -0.0044772100000000, -0.0036160600000000 ] - [ -0.0001764900000000, 0.0004893600000000, -0.0003314100000000 ] - [ -0.0003580900000000, 0.0008277200000000, -0.0022797500000000 ] - [ 0.0000222300000000, -0.0002895900000000, -0.0000680700000000 ] - [ -0.0014339900000000, 0.0004670300000000, -0.0050907600000000 ] - [ 0.0000222300000000, 0.0002895900000000, -0.0000680700000000 ] - [ -0.0014339900000000, -0.0004670300000000, -0.0050907600000000 ] - [ -0.0001764900000000, -0.0004893600000000, -0.0003314100000000 ] - [ -0.0003580900000000, -0.0008277200000000, -0.0022797500000000 ]- atom: 17 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ 0.0081673600000000, 0.0000000000000000, -0.0432347900000000 ] - [ -0.0009657900000000, 0.0000000000000000, -0.0020948800000000 ] - [ 0.0001050000000000, 0.0000000000000000, -0.0026439400000000 ] - [ -0.0005437500000000, 0.0000000000000000, -0.0009146100000000 ] - [ -0.0053101300000000, 0.0269721200000000, 0.0101830300000000 ] - [ 0.0007048300000000, 0.0008136600000000, 0.0009461000000000 ] - [ -0.0053101300000000, -0.0269721200000000, 0.0101830300000000 ] - [ 0.0007048300000000, -0.0008136600000000, 0.0009461000000000 ] - [ -0.0058984800000000, 0.0000000000000000, 0.0004729400000000 ] - [ 0.0282254300000000, 0.0000000000000000, -0.0160368200000000 ] - [ -0.0001417300000000, 0.0000000000000000, 0.0001978200000000 ] - [ 0.0008258200000000, 0.0000000000000000, 0.0008957100000000 ] - [ 0.0026817900000000, 0.0000300900000000, -0.0005916300000000 ] - [ -0.0111327000000000, -0.0062213200000000, -0.0053898900000000 ] - [ 0.0026817900000000, -0.0000300900000000, -0.0005916300000000 ] - [ -0.0111327000000000, 0.0062213200000000, -0.0053898900000000 ] - [ 0.0101108800000000, 0.0000000000000000, 0.4153270600000000 ] - [ -0.0002613100000000, 0.0000000000000000, 0.0004036000000000 ] - [ 0.0012745900000000, 0.0000000000000000, 0.0063696600000000 ] - [ -0.0004632000000000, 0.0000000000000000, 0.0004591300000000 ] - [ -0.0000200300000000, 0.0027505800000000, -0.0028908600000000 ] - [ -0.0003614600000000, 0.0017072000000000, -0.0026585000000000 ] - [ -0.0000200300000000, -0.0027505800000000, -0.0028908600000000 ] - [ -0.0003614600000000, -0.0017072000000000, -0.0026585000000000 ] - [ 0.0046263100000000, 0.0000000000000000, -0.0349959900000000 ] - [ 0.0002389900000000, 0.0000000000000000, 0.0048023300000000 ] - [ 0.0017709500000000, 0.0000000000000000, 0.0010585300000000 ] - [ 0.0000387200000000, 0.0000000000000000, 0.0013179300000000 ] - [ 0.0000274300000000, 0.0001940700000000, -0.0000076300000000 ] - [ 0.0002491200000000, -0.0002594700000000, -0.0046667200000000 ] - [ 0.0000274300000000, -0.0001940700000000, -0.0000076300000000 ] - [ 0.0002491200000000, 0.0002594700000000, -0.0046667200000000 ] - [ -0.0212997700000000, -0.0370314700000000, -0.0903932000000000 ] - [ -0.0001338400000000, -0.0002471700000000, 0.0000315300000000 ] - [ -0.0021053400000000, -0.0043605100000000, -0.0019054500000000 ] - [ -0.0000218900000000, 0.0001202600000000, -0.0001386300000000 ] - [ -0.0212997700000000, 0.0370314700000000, -0.0903932000000000 ] - [ -0.0001338400000000, 0.0002471700000000, 0.0000315300000000 ] - [ -0.0021053400000000, 0.0043605100000000, -0.0019054500000000 ] - [ -0.0000218900000000, -0.0001202600000000, -0.0001386300000000 ] - [ 0.0251813700000000, 0.0000000000000000, -0.1290083500000000 ] - [ 0.0002208300000000, 0.0000000000000000, -0.0010799800000000 ] - [ -0.0005296000000000, 0.0000000000000000, -0.0028769200000000 ] - [ 0.0004067600000000, 0.0000000000000000, -0.0004698700000000 ] - [ -0.0007953200000000, 0.0003193300000000, 0.0031152500000000 ] - [ 0.0018278700000000, -0.0005140700000000, 0.0033087000000000 ] - [ -0.0007953200000000, -0.0003193300000000, 0.0031152500000000 ] - [ 0.0018278700000000, 0.0005140700000000, 0.0033087000000000 ] - [ 0.0023333800000000, -0.0024833200000000, 0.0053683300000000 ] - [ -0.0021669800000000, -0.0033672000000000, 0.0023913100000000 ] - [ 0.0002024300000000, -0.0000776300000000, 0.0006387200000000 ] - [ 0.0002596500000000, 0.0003144400000000, 0.0008715700000000 ] - [ 0.0002024300000000, 0.0000776300000000, 0.0006387200000000 ] - [ 0.0002596500000000, -0.0003144400000000, 0.0008715700000000 ] - [ 0.0023333800000000, 0.0024833200000000, 0.0053683300000000 ] - [ -0.0021669800000000, 0.0033672000000000, 0.0023913100000000 ] - [ -0.0152062300000000, -0.0083207200000000, -0.0084330000000000 ] - [ -0.0014585400000000, 0.0014548200000000, -0.0045470100000000 ] - [ 0.0002867800000000, -0.0008367700000000, -0.0017373300000000 ] - [ -0.0000480400000000, -0.0002102000000000, -0.0015490000000000 ] - [ -0.0152062300000000, 0.0083207200000000, -0.0084330000000000 ] - [ -0.0014585400000000, -0.0014548200000000, -0.0045470100000000 ] - [ 0.0002867800000000, 0.0008367700000000, -0.0017373300000000 ] - [ -0.0000480400000000, 0.0002102000000000, -0.0015490000000000 ] - [ 0.0267036500000000, 0.0000000000000000, -0.0219968300000000 ] - [ 0.0037641000000000, 0.0000000000000000, -0.0010012700000000 ] - [ -0.0009662600000000, 0.0000000000000000, -0.0006878500000000 ] - [ 0.0006277200000000, 0.0000000000000000, -0.0003639300000000 ] - [ -0.0002750200000000, -0.0001774200000000, -0.0001116500000000 ] - [ -0.0022698700000000, -0.0044845500000000, 0.0039581700000000 ] - [ -0.0002750200000000, 0.0001774200000000, -0.0001116500000000 ] - [ -0.0022698700000000, 0.0044845500000000, 0.0039581700000000 ] - [ 0.0003902300000000, -0.0002562900000000, 0.0002040100000000 ] - [ 0.0005598800000000, -0.0005929900000000, 0.0021654100000000 ] - [ 0.0001927800000000, 0.0005203200000000, -0.0000604300000000 ] - [ 0.0016298100000000, -0.0002262800000000, 0.0049494900000000 ] - [ 0.0001927800000000, -0.0005203200000000, -0.0000604300000000 ] - [ 0.0016298100000000, 0.0002262800000000, 0.0049494900000000 ] - [ 0.0003902300000000, 0.0002562900000000, 0.0002040100000000 ] - [ 0.0005598800000000, 0.0005929900000000, 0.0021654100000000 ]- atom: 21 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ 0.0025778400000000, -0.0101429800000000, -0.0043176300000000 ] - [ 0.0035799900000000, 0.0023922500000000, 0.0013048300000000 ] - [ 0.0025778400000000, 0.0101429800000000, -0.0043176300000000 ] - [ 0.0035799900000000, -0.0023922500000000, 0.0013048300000000 ] - [ 0.0032331600000000, 0.0000000000000000, 0.0143068200000000 ] - [ 0.0040908600000000, 0.0000000000000000, -0.0025421700000000 ] - [ 0.0003314100000000, 0.0000000000000000, 0.0003071200000000 ] - [ 0.0000512100000000, 0.0000000000000000, -0.0001505100000000 ] - [ -0.0068852200000000, 0.0081613200000000, -0.0031799000000000 ] - [ 0.0012616300000000, -0.0006166000000000, 0.0007615300000000 ] - [ -0.0068852200000000, -0.0081613200000000, -0.0031799000000000 ] - [ 0.0012616300000000, 0.0006166000000000, 0.0007615300000000 ] - [ -0.0050965600000000, 0.0000000000000000, 0.0109965600000000 ] - [ 0.0017715200000000, 0.0000000000000000, -0.0010422900000000 ] - [ -0.0014390500000000, 0.0000000000000000, 0.0003348200000000 ] - [ 0.0011477600000000, 0.0000000000000000, -0.0000991800000000 ] - [ 0.0003354000000000, -0.0003932700000000, -0.0001643300000000 ] - [ 0.0005809400000000, 0.0002333700000000, 0.0001898900000000 ] - [ 0.0003354000000000, 0.0003932700000000, -0.0001643300000000 ] - [ 0.0005809400000000, -0.0002333700000000, 0.0001898900000000 ] - [ -0.4548040300000000, 0.0000000000000000, 0.0098771400000000 ] - [ 0.0011437100000000, 0.0000000000000000, -0.0003143500000000 ] - [ -0.0017028000000000, 0.0000000000000000, -0.0009982100000000 ] - [ 0.0000251100000000, 0.0000000000000000, -0.0006679100000000 ] - [ 0.0009889700000000, -0.0007384700000000, 0.0000961100000000 ] - [ 0.0002359400000000, 0.0003375900000000, 0.0005399200000000 ] - [ 0.0009889700000000, 0.0007384700000000, 0.0000961100000000 ] - [ 0.0002359400000000, -0.0003375900000000, 0.0005399200000000 ] - [ 0.1237457100000000, 0.0000000000000000, -0.0040641400000000 ] - [ 0.0038418900000000, 0.0000000000000000, -0.0000757800000000 ] - [ -0.0008276400000000, 0.0000000000000000, -0.0015867300000000 ] - [ 0.0003909700000000, 0.0000000000000000, 0.0001382100000000 ] - [ -0.0004381500000000, 0.0000189700000000, -0.0009180500000000 ] - [ 0.0002841600000000, 0.0005807700000000, -0.0001412300000000 ] - [ -0.0003398700000000, -0.0000731300000000, 0.0007558900000000 ] - [ 0.0000985700000000, 0.0004266000000000, -0.0000824300000000 ] - [ -0.0003398700000000, 0.0000731300000000, 0.0007558900000000 ] - [ 0.0000985700000000, -0.0004266000000000, -0.0000824300000000 ] - [ -0.0004381500000000, -0.0000189700000000, -0.0009180500000000 ] - [ 0.0002841600000000, -0.0005807700000000, -0.0001412300000000 ] - [ -0.0003550200000000, 0.0000117000000000, 0.0010808800000000 ] - [ 0.0007876400000000, -0.0009754200000000, -0.0008654800000000 ] - [ -0.0003550200000000, -0.0000117000000000, 0.0010808800000000 ] - [ 0.0007876400000000, 0.0009754200000000, -0.0008654800000000 ] - [ 0.1048303400000000, 0.0000000000000000, -0.0596829000000000 ] - [ -0.0011750400000000, 0.0000000000000000, 0.0000666400000000 ] - [ 0.0012215300000000, 0.0000000000000000, 0.0004754300000000 ] - [ -0.0001674600000000, 0.0000000000000000, 0.0002426800000000 ] - [ 0.1012561000000000, -0.0429140700000000, 0.0225764600000000 ] - [ -0.0013190500000000, -0.0002629000000000, 0.0002924000000000 ] - [ 0.0009872800000000, -0.0015036500000000, 0.0001689100000000 ] - [ -0.0000674600000000, 0.0000099500000000, 0.0006625400000000 ] - [ 0.1012561000000000, 0.0429140700000000, 0.0225764600000000 ] - [ -0.0013190500000000, 0.0002629000000000, 0.0002924000000000 ] - [ 0.0009872800000000, 0.0015036500000000, 0.0001689100000000 ] - [ -0.0000674600000000, -0.0000099500000000, 0.0006625400000000 ] - [ -0.0000468800000000, -0.0000623100000000, -0.0000008200000000 ] - [ -0.0006953400000000, -0.0003070000000000, -0.0004426300000000 ] - [ 0.0010200300000000, 0.0002020500000000, -0.0016889900000000 ] - [ -0.0012479000000000, 0.0002439700000000, -0.0001968400000000 ] - [ 0.0010200300000000, -0.0002020500000000, -0.0016889900000000 ] - [ -0.0012479000000000, -0.0002439700000000, -0.0001968400000000 ] - [ -0.0000468800000000, 0.0000623100000000, -0.0000008200000000 ] - [ -0.0006953400000000, 0.0003070000000000, -0.0004426300000000 ] - [ 0.0005077200000000, 0.0013558400000000, -0.0000508500000000 ] - [ -0.0012767600000000, 0.0000612500000000, -0.0007062600000000 ] - [ 0.0005077200000000, -0.0013558400000000, -0.0000508500000000 ] - [ -0.0012767600000000, -0.0000612500000000, -0.0007062600000000 ] - [ 0.0049619200000000, 0.0000000000000000, -0.0032685200000000 ] - [ -0.0023993600000000, 0.0000000000000000, -0.0002773500000000 ] - [ 0.0000114600000000, 0.0000000000000000, 0.0006915700000000 ] - [ -0.0004921800000000, 0.0000000000000000, 0.0000366900000000 ] - [ 0.0088238500000000, -0.0055790600000000, 0.0031153100000000 ] - [ -0.0023947600000000, -0.0005728000000000, -0.0002339700000000 ] - [ 0.0011144300000000, -0.0011071600000000, 0.0004975000000000 ] - [ -0.0007212700000000, 0.0006774600000000, -0.0004045700000000 ] - [ 0.0088238500000000, 0.0055790600000000, 0.0031153100000000 ] - [ -0.0023947600000000, 0.0005728000000000, -0.0002339700000000 ] - [ 0.0011144300000000, 0.0011071600000000, 0.0004975000000000 ] - [ -0.0007212700000000, -0.0006774600000000, -0.0004045700000000 ]- atom: 21 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ -0.0026301700000000, 0.0100317500000000, 0.0044033600000000 ] - [ -0.0035694100000000, -0.0024378700000000, -0.0012095900000000 ] - [ -0.0026301700000000, -0.0100317500000000, 0.0044033600000000 ] - [ -0.0035694100000000, 0.0024378700000000, -0.0012095900000000 ] - [ -0.0032495000000000, 0.0000000000000000, -0.0145293400000000 ] - [ -0.0040202000000000, 0.0000000000000000, 0.0022255400000000 ] - [ -0.0002581600000000, 0.0000000000000000, -0.0006635100000000 ] - [ 0.0000353100000000, 0.0000000000000000, -0.0001972400000000 ] - [ 0.0068545500000000, -0.0081436100000000, 0.0035232000000000 ] - [ -0.0013447600000000, 0.0005869100000000, -0.0003959600000000 ] - [ 0.0068545500000000, 0.0081436100000000, 0.0035232000000000 ] - [ -0.0013447600000000, -0.0005869100000000, -0.0003959600000000 ] - [ 0.0051219100000000, 0.0000000000000000, -0.0111049700000000 ] - [ -0.0017947900000000, 0.0000000000000000, 0.0008850900000000 ] - [ 0.0014122300000000, 0.0000000000000000, -0.0004471400000000 ] - [ -0.0011859800000000, 0.0000000000000000, -0.0000133600000000 ] - [ -0.0005625000000000, 0.0003869800000000, 0.0006324100000000 ] - [ -0.0007996900000000, -0.0002359700000000, 0.0002742200000000 ] - [ -0.0005625000000000, -0.0003869800000000, 0.0006324100000000 ] - [ -0.0007996900000000, 0.0002359700000000, 0.0002742200000000 ] - [ 0.4655307000000000, 0.0000000000000000, -0.0111084400000000 ] - [ -0.0019544700000000, 0.0000000000000000, -0.0003836100000000 ] - [ 0.0008814500000000, 0.0000000000000000, 0.0003057100000000 ] - [ -0.0008466100000000, 0.0000000000000000, -0.0000359400000000 ] - [ -0.0001666700000000, 0.0007436000000000, 0.0006033300000000 ] - [ 0.0005864500000000, -0.0003391800000000, 0.0001583400000000 ] - [ -0.0001666700000000, -0.0007436000000000, 0.0006033300000000 ] - [ 0.0005864500000000, 0.0003391800000000, 0.0001583400000000 ] - [ -0.1335451000000000, 0.0000000000000000, 0.0041445800000000 ] - [ -0.0035504600000000, 0.0000000000000000, -0.0003756500000000 ] - [ 0.0010568200000000, 0.0000000000000000, 0.0011204400000000 ] - [ -0.0001682600000000, 0.0000000000000000, -0.0005980300000000 ] - [ 0.0002506300000000, 0.0002228400000000, 0.0010524500000000 ] - [ -0.0004938500000000, -0.0003456000000000, 0.0002768300000000 ] - [ 0.0001369100000000, 0.0003082300000000, -0.0006237900000000 ] - [ -0.0003093700000000, -0.0001942900000000, 0.0002133000000000 ] - [ 0.0001369100000000, -0.0003082300000000, -0.0006237900000000 ] - [ -0.0003093700000000, 0.0001942900000000, 0.0002133000000000 ] - [ 0.0002506300000000, -0.0002228400000000, 0.0010524500000000 ] - [ -0.0004938500000000, 0.0003456000000000, 0.0002768300000000 ] - [ 0.0007265300000000, -0.0000185100000000, -0.0013773900000000 ] - [ -0.0004368300000000, 0.0009772700000000, 0.0005530700000000 ] - [ 0.0007265300000000, 0.0000185100000000, -0.0013773900000000 ] - [ -0.0004368300000000, -0.0009772700000000, 0.0005530700000000 ] - [ -0.1041179500000000, 0.0000000000000000, 0.0587970100000000 ] - [ 0.0021531800000000, 0.0000000000000000, 0.0003408000000000 ] - [ -0.0002419200000000, 0.0000000000000000, -0.0000817100000000 ] - [ 0.0011452100000000, 0.0000000000000000, 0.0001582300000000 ] - [ -0.1004168300000000, 0.0415367300000000, -0.0213432500000000 ] - [ 0.0022184200000000, -0.0000922700000000, 0.0003352400000000 ] - [ -0.0000926400000000, 0.0011606700000000, 0.0004634800000000 ] - [ 0.0009672800000000, -0.0003757300000000, -0.0000255600000000 ] - [ -0.1004168300000000, -0.0415367300000000, -0.0213432500000000 ] - [ 0.0022184200000000, 0.0000922700000000, 0.0003352400000000 ] - [ -0.0000926400000000, -0.0011606700000000, 0.0004634800000000 ] - [ 0.0009672800000000, 0.0003757300000000, -0.0000255600000000 ] - [ -0.0008558900000000, -0.0003019700000000, -0.0006353900000000 ] - [ -0.0002072400000000, -0.0000531600000000, -0.0001939000000000 ] - [ -0.0019250700000000, -0.0005633700000000, 0.0010567700000000 ] - [ 0.0003412500000000, -0.0006081600000000, -0.0004386600000000 ] - [ -0.0019250700000000, 0.0005633700000000, 0.0010567700000000 ] - [ 0.0003412500000000, 0.0006081600000000, -0.0004386600000000 ] - [ -0.0008558900000000, 0.0003019700000000, -0.0006353900000000 ] - [ -0.0002072400000000, 0.0000531600000000, -0.0001939000000000 ] - [ -0.0014899500000000, -0.0013559000000000, -0.0003510600000000 ] - [ 0.0002938400000000, -0.0000555800000000, 0.0003078700000000 ] - [ -0.0014899500000000, 0.0013559000000000, -0.0003510600000000 ] - [ 0.0002938400000000, 0.0000555800000000, 0.0003078700000000 ] - [ -0.0056249600000000, 0.0000000000000000, 0.0040500500000000 ] - [ 0.0020222000000000, 0.0000000000000000, 0.0005565600000000 ] - [ -0.0003649900000000, 0.0000000000000000, -0.0003805700000000 ] - [ 0.0001450300000000, 0.0000000000000000, 0.0002712400000000 ] - [ -0.0089392800000000, 0.0062431800000000, -0.0034728500000000 ] - [ 0.0025545300000000, 0.0007766200000000, 0.0001030800000000 ] - [ -0.0009148000000000, 0.0013455300000000, -0.0006303900000000 ] - [ 0.0009342000000000, -0.0004415300000000, 0.0002729800000000 ] - [ -0.0089392800000000, -0.0062431800000000, -0.0034728500000000 ] - [ 0.0025545300000000, -0.0007766200000000, 0.0001030800000000 ] - [ -0.0009148000000000, -0.0013455300000000, -0.0006303900000000 ] - [ 0.0009342000000000, 0.0004415300000000, 0.0002729800000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0126435200000000, 0.0172928000000000, 0.0196509000000000 ] - [ 0.0005980900000000, -0.0001992300000000, -0.0001244300000000 ] - [ 0.0128506100000000, 0.0174105700000000, -0.0196566400000000 ] - [ -0.0005874700000000, -0.0001973000000000, 0.0002252100000000 ] - [ 0.0000069900000000, -0.0281813700000000, -0.0001832800000000 ] - [ 0.0000503500000000, -0.0021147000000000, -0.0001731500000000 ] - [ 0.0000441700000000, 0.0064518900000000, -0.0001721700000000 ] - [ 0.0000371100000000, 0.0020586100000000, -0.0001715600000000 ] - [ 0.0202495100000000, 0.0168861900000000, -0.0118579300000000 ] - [ -0.0036068900000000, 0.0006240100000000, -0.0002963100000000 ] - [ -0.0203780600000000, 0.0169466100000000, 0.0123295400000000 ] - [ 0.0035163800000000, 0.0006249200000000, 0.0006487400000000 ] - [ 0.0000360800000000, -0.0052048300000000, 0.0000016500000000 ] - [ -0.0000238300000000, -0.0019127600000000, -0.0000575300000000 ] - [ -0.0000200500000000, 0.0034297100000000, -0.0000623400000000 ] - [ -0.0000140500000000, 0.0022600200000000, -0.0000580200000000 ] - [ -0.0002717200000000, -0.0019080300000000, -0.0025187100000000 ] - [ -0.0002775100000000, 0.0001973200000000, -0.0014748300000000 ] - [ 0.0000608000000000, -0.0019166800000000, 0.0029663300000000 ] - [ 0.0000528800000000, 0.0001846500000000, 0.0019474700000000 ] - [ -0.0044242500000000, -0.4178099800000000, -0.0059129500000000 ] - [ -0.0004090400000000, -0.0002747200000000, -0.0003497800000000 ] - [ -0.0004169900000000, 0.0070262900000000, -0.0003544900000000 ] - [ -0.0004097600000000, 0.0003786700000000, -0.0003509800000000 ] - [ -0.0003221800000000, 0.0014916600000000, -0.0001277200000000 ] - [ 0.0007489700000000, -0.0001125200000000, 0.0004389600000000 ] - [ 0.0011586000000000, 0.0014834900000000, 0.0008160200000000 ] - [ 0.0000722700000000, -0.0001151800000000, 0.0002582400000000 ] - [ 0.0005430600000000, 0.0306561800000000, 0.0000150000000000 ] - [ 0.0001094900000000, -0.0063146300000000, -0.0002391500000000 ] - [ 0.0001140400000000, 0.0024724100000000, -0.0002308000000000 ] - [ 0.0001098600000000, 0.0030810700000000, -0.0002293100000000 ] - [ -0.0004078100000000, 0.0035012400000000, -0.0011222800000000 ] - [ -0.0003059800000000, 0.0004801400000000, 0.0004737300000000 ] - [ -0.0011707100000000, -0.0019427100000000, 0.0012529800000000 ] - [ -0.0000721300000000, -0.0004325200000000, -0.0003458500000000 ] - [ 0.0009605600000000, -0.0021800000000000, -0.0011005400000000 ] - [ -0.0001323200000000, -0.0006708300000000, 0.0004775000000000 ] - [ 0.0002088100000000, 0.0032766600000000, 0.0012184700000000 ] - [ 0.0000861500000000, 0.0002685900000000, -0.0003496900000000 ] - [ 0.0022911700000000, -0.0011207700000000, 0.0037178900000000 ] - [ -0.0026246600000000, 0.0002051500000000, 0.0023308100000000 ] - [ -0.0019178500000000, -0.0011075200000000, -0.0039833800000000 ] - [ 0.0029875400000000, 0.0002150700000000, -0.0026419600000000 ] - [ 0.0004844000000000, 0.0729957100000000, 0.0006243000000000 ] - [ 0.0004874100000000, 0.0003903100000000, 0.0002019300000000 ] - [ 0.0004897900000000, -0.0032937700000000, 0.0002009000000000 ] - [ 0.0004886700000000, 0.0000256300000000, 0.0002010300000000 ] - [ -0.0325318900000000, 0.1138187500000000, -0.0232221400000000 ] - [ 0.0005022500000000, 0.0005627300000000, 0.0001115100000000 ] - [ 0.0003480300000000, -0.0078349600000000, 0.0002111800000000 ] - [ 0.0004438600000000, -0.0008020900000000, 0.0005433200000000 ] - [ 0.0372273900000000, 0.1229922100000000, 0.0289419600000000 ] - [ 0.0003975700000000, 0.0009251400000000, 0.0005193400000000 ] - [ 0.0005285300000000, -0.0074894400000000, 0.0003879300000000 ] - [ 0.0004574900000000, -0.0004427200000000, 0.0000912600000000 ] - [ 0.0002474200000000, -0.0022972200000000, 0.0009009700000000 ] - [ -0.0002295300000000, -0.0006248200000000, -0.0001134500000000 ] - [ -0.0003300500000000, 0.0012637100000000, -0.0056380900000000 ] - [ -0.0004897100000000, 0.0002743200000000, -0.0005526100000000 ] - [ -0.0005665300000000, 0.0016244900000000, 0.0049843200000000 ] - [ -0.0004138700000000, 0.0006316400000000, -0.0000814400000000 ] - [ -0.0011555300000000, -0.0019360800000000, -0.0015327800000000 ] - [ -0.0006718900000000, -0.0002595400000000, -0.0005209300000000 ] - [ -0.0011973600000000, 0.0006455700000000, -0.0005544300000000 ] - [ -0.0004494100000000, -0.0000710700000000, 0.0001287800000000 ] - [ 0.0002161000000000, 0.0006533500000000, 0.0001744300000000 ] - [ -0.0005294300000000, -0.0000701200000000, -0.0005292200000000 ] - [ -0.0002055000000000, 0.0028496300000000, 0.0001445000000000 ] - [ -0.0001837400000000, 0.0037110000000000, 0.0001544800000000 ] - [ -0.0001723700000000, -0.0045048100000000, 0.0001521400000000 ] - [ -0.0001760100000000, -0.0012704900000000, 0.0001510400000000 ] - [ -0.0267349200000000, 0.0232224200000000, -0.0100854400000000 ] - [ -0.0041304000000000, 0.0032704200000000, 0.0011626100000000 ] - [ -0.0003537100000000, -0.0023218800000000, -0.0008221400000000 ] - [ 0.0017442000000000, -0.0024650100000000, 0.0004360700000000 ] - [ 0.0266451800000000, 0.0228732700000000, 0.0097669300000000 ] - [ 0.0043297100000000, 0.0030295600000000, -0.0012829000000000 ] - [ 0.0005690100000000, -0.0025585600000000, 0.0006941800000000 ] - [ -0.0015418700000000, -0.0027048600000000, -0.0005732200000000 ]- atom: 21 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ -0.0071930800000000, 0.0188525100000000, -0.0139680200000000 ] - [ -0.0002737000000000, 0.0007617000000000, -0.0013783600000000 ] - [ -0.0071930800000000, -0.0188525100000000, -0.0139680200000000 ] - [ -0.0002737000000000, -0.0007617000000000, -0.0013783600000000 ] - [ 0.0155441600000000, 0.0000000000000000, 0.0346763200000000 ] - [ 0.0001287800000000, 0.0000000000000000, 0.0017950300000000 ] - [ 0.0004624800000000, 0.0000000000000000, 0.0021892900000000 ] - [ -0.0007876500000000, 0.0000000000000000, 0.0007437000000000 ] - [ -0.0117181100000000, -0.0092321800000000, 0.0077022500000000 ] - [ 0.0018875600000000, -0.0006915900000000, -0.0001713500000000 ] - [ -0.0117181100000000, 0.0092321800000000, 0.0077022500000000 ] - [ 0.0018875600000000, 0.0006915900000000, -0.0001713500000000 ] - [ 0.0264223800000000, 0.0000000000000000, 0.0261486800000000 ] - [ -0.0032555900000000, 0.0000000000000000, 0.0010289800000000 ] - [ 0.0008804200000000, 0.0000000000000000, -0.0004430300000000 ] - [ 0.0002065000000000, 0.0000000000000000, 0.0001492100000000 ] - [ -0.0003569900000000, 0.0022905100000000, 0.0027517800000000 ] - [ -0.0001649700000000, 0.0018520100000000, 0.0025227500000000 ] - [ -0.0003569900000000, -0.0022905100000000, 0.0027517800000000 ] - [ -0.0001649700000000, -0.0018520100000000, 0.0025227500000000 ] - [ 0.0046786100000000, 0.0000000000000000, -0.4474942100000000 ] - [ -0.0003691000000000, 0.0000000000000000, -0.0004421000000000 ] - [ -0.0010664200000000, 0.0000000000000000, -0.0055041300000000 ] - [ -0.0007226300000000, 0.0000000000000000, -0.0001947300000000 ] - [ 0.0001679700000000, -0.0004806500000000, 0.0060119100000000 ] - [ 0.0005991300000000, 0.0000924300000000, 0.0000266600000000 ] - [ 0.0001679700000000, 0.0004806500000000, 0.0060119100000000 ] - [ 0.0005991300000000, -0.0000924300000000, 0.0000266600000000 ] - [ -0.0026425500000000, 0.0000000000000000, 0.0346451900000000 ] - [ 0.0002308600000000, 0.0000000000000000, -0.0046591300000000 ] - [ -0.0006048900000000, 0.0000000000000000, -0.0009436100000000 ] - [ 0.0008583500000000, 0.0000000000000000, -0.0011871000000000 ] - [ 0.0008898800000000, -0.0015002800000000, -0.0050742400000000 ] - [ -0.0030164800000000, -0.0033554800000000, -0.0013492700000000 ] - [ -0.0001949700000000, 0.0000063400000000, 0.0003099100000000 ] - [ -0.0003095100000000, 0.0006267600000000, -0.0001821200000000 ] - [ -0.0001949700000000, -0.0000063400000000, 0.0003099100000000 ] - [ -0.0003095100000000, -0.0006267600000000, -0.0001821200000000 ] - [ 0.0008898800000000, 0.0015002800000000, -0.0050742400000000 ] - [ -0.0030164800000000, 0.0033554800000000, -0.0013492700000000 ] - [ 0.0000496000000000, 0.0006265000000000, -0.0031166100000000 ] - [ 0.0020666100000000, -0.0006909800000000, -0.0024949100000000 ] - [ 0.0000496000000000, -0.0006265000000000, -0.0031166100000000 ] - [ 0.0020666100000000, 0.0006909800000000, -0.0024949100000000 ] - [ -0.0497288800000000, 0.0000000000000000, 0.1682899800000000 ] - [ 0.0006206700000000, 0.0000000000000000, 0.0008116500000000 ] - [ -0.0005851500000000, 0.0000000000000000, 0.0026111600000000 ] - [ 0.0007150800000000, 0.0000000000000000, 0.0003243900000000 ] - [ 0.0189038800000000, -0.0289127200000000, 0.0857748100000000 ] - [ 0.0004227900000000, -0.0003977400000000, 0.0003636100000000 ] - [ 0.0003812100000000, -0.0041752300000000, 0.0021110000000000 ] - [ 0.0006290700000000, -0.0002292600000000, 0.0004399100000000 ] - [ 0.0189038800000000, 0.0289127200000000, 0.0857748100000000 ] - [ 0.0004227900000000, 0.0003977400000000, 0.0003636100000000 ] - [ 0.0003812100000000, 0.0041752300000000, 0.0021110000000000 ] - [ 0.0006290700000000, 0.0002292600000000, 0.0004399100000000 ] - [ -0.0008509400000000, -0.0008415800000000, -0.0032405300000000 ] - [ -0.0007568900000000, -0.0005474100000000, -0.0005801300000000 ] - [ 0.0008698300000000, -0.0006099900000000, -0.0059078100000000 ] - [ -0.0007529900000000, 0.0002976600000000, -0.0006102200000000 ] - [ 0.0008698300000000, 0.0006099900000000, -0.0059078100000000 ] - [ -0.0007529900000000, -0.0002976600000000, -0.0006102200000000 ] - [ -0.0008509400000000, 0.0008415800000000, -0.0032405300000000 ] - [ -0.0007568900000000, 0.0005474100000000, -0.0005801300000000 ] - [ -0.0003769400000000, -0.0054754600000000, -0.0051153200000000 ] - [ -0.0002090600000000, -0.0002987100000000, -0.0000081700000000 ] - [ -0.0003769400000000, 0.0054754600000000, -0.0051153200000000 ] - [ -0.0002090600000000, 0.0002987100000000, -0.0000081700000000 ] - [ -0.0285216500000000, 0.0000000000000000, 0.0293769200000000 ] - [ -0.0039563300000000, 0.0000000000000000, 0.0015343300000000 ] - [ 0.0004971700000000, 0.0000000000000000, 0.0003537800000000 ] - [ -0.0006990800000000, 0.0000000000000000, 0.0005756300000000 ] - [ 0.0163940300000000, -0.0116675100000000, 0.0071445600000000 ] - [ 0.0017979800000000, 0.0013284200000000, 0.0036950400000000 ] - [ 0.0007826700000000, -0.0001155300000000, 0.0011899200000000 ] - [ 0.0011796700000000, -0.0006434000000000, 0.0009598600000000 ] - [ 0.0163940300000000, 0.0116675100000000, 0.0071445600000000 ] - [ 0.0017979800000000, -0.0013284200000000, 0.0036950400000000 ] - [ 0.0007826700000000, 0.0001155300000000, 0.0011899200000000 ] - [ 0.0011796700000000, 0.0006434000000000, 0.0009598600000000 ]- atom: 21 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ 0.0073002800000000, -0.0190674700000000, 0.0142742400000000 ] - [ 0.0003186700000000, -0.0007695400000000, 0.0015158600000000 ] - [ 0.0073002800000000, 0.0190674700000000, 0.0142742400000000 ] - [ 0.0003186700000000, 0.0007695400000000, 0.0015158600000000 ] - [ -0.0152559100000000, 0.0000000000000000, -0.0349261900000000 ] - [ -0.0000722400000000, 0.0000000000000000, -0.0021446100000000 ] - [ -0.0003822500000000, 0.0000000000000000, -0.0025741600000000 ] - [ 0.0008750000000000, 0.0000000000000000, -0.0011017000000000 ] - [ 0.0117393700000000, 0.0092336200000000, -0.0074872300000000 ] - [ -0.0019933400000000, 0.0006951400000000, 0.0005273000000000 ] - [ 0.0117393700000000, -0.0092336200000000, -0.0074872300000000 ] - [ -0.0019933400000000, -0.0006951400000000, 0.0005273000000000 ] - [ -0.0267446000000000, 0.0000000000000000, -0.0265317100000000 ] - [ 0.0032537100000000, 0.0000000000000000, -0.0011584500000000 ] - [ -0.0009350800000000, 0.0000000000000000, 0.0003392900000000 ] - [ -0.0002343800000000, 0.0000000000000000, -0.0002639400000000 ] - [ 0.0001538500000000, -0.0023067700000000, -0.0023307800000000 ] - [ -0.0000582800000000, -0.0018704000000000, -0.0020844100000000 ] - [ 0.0001538500000000, 0.0023067700000000, -0.0023307800000000 ] - [ -0.0000582800000000, 0.0018704000000000, -0.0020844100000000 ] - [ -0.0144239000000000, 0.0000000000000000, 0.4587609600000000 ] - [ -0.0004465900000000, 0.0000000000000000, -0.0002537500000000 ] - [ 0.0002394400000000, 0.0000000000000000, 0.0048613300000000 ] - [ -0.0000932300000000, 0.0000000000000000, -0.0005072600000000 ] - [ 0.0006774500000000, 0.0004670200000000, -0.0053811500000000 ] - [ 0.0002183800000000, -0.0000901900000000, 0.0006754600000000 ] - [ 0.0006774500000000, -0.0004670200000000, -0.0053811500000000 ] - [ 0.0002183800000000, 0.0000901900000000, 0.0006754600000000 ] - [ 0.0036115800000000, 0.0000000000000000, -0.0356644700000000 ] - [ -0.0000089500000000, 0.0000000000000000, 0.0042312500000000 ] - [ 0.0008383600000000, 0.0000000000000000, 0.0004745400000000 ] - [ -0.0006467200000000, 0.0000000000000000, 0.0007386200000000 ] - [ -0.0010927300000000, 0.0017434100000000, 0.0052358500000000 ] - [ 0.0028403100000000, 0.0036193100000000, 0.0014924900000000 ] - [ -0.0000186100000000, 0.0002264200000000, -0.0001569300000000 ] - [ 0.0001071700000000, -0.0003963700000000, 0.0003158300000000 ] - [ -0.0000186100000000, -0.0002264200000000, -0.0001569300000000 ] - [ 0.0001071700000000, 0.0003963700000000, 0.0003158300000000 ] - [ -0.0010927300000000, -0.0017434100000000, 0.0052358500000000 ] - [ 0.0028403100000000, -0.0036193100000000, 0.0014924900000000 ] - [ 0.0003215100000000, -0.0006434100000000, 0.0028895500000000 ] - [ -0.0017301700000000, 0.0006968800000000, 0.0022145400000000 ] - [ 0.0003215100000000, 0.0006434100000000, 0.0028895500000000 ] - [ -0.0017301700000000, -0.0006968800000000, 0.0022145400000000 ] - [ 0.0563636800000000, 0.0000000000000000, -0.1836006100000000 ] - [ 0.0003529800000000, 0.0000000000000000, -0.0004172400000000 ] - [ 0.0015737400000000, 0.0000000000000000, -0.0022433200000000 ] - [ 0.0002580100000000, 0.0000000000000000, 0.0000741400000000 ] - [ -0.0165139500000000, 0.0256089300000000, -0.0833178100000000 ] - [ 0.0004704300000000, 0.0000394800000000, 0.0002701500000000 ] - [ 0.0005146000000000, 0.0038593000000000, -0.0015127500000000 ] - [ 0.0002688700000000, -0.0001308600000000, 0.0001942000000000 ] - [ -0.0165139500000000, -0.0256089300000000, -0.0833178100000000 ] - [ 0.0004704300000000, -0.0000394800000000, 0.0002701500000000 ] - [ 0.0005146000000000, -0.0038593000000000, -0.0015127500000000 ] - [ 0.0002688700000000, 0.0001308600000000, 0.0001942000000000 ] - [ -0.0000476000000000, 0.0004955700000000, 0.0026482100000000 ] - [ -0.0001413900000000, 0.0001865000000000, -0.0000518800000000 ] - [ -0.0017919800000000, 0.0002170700000000, 0.0053007500000000 ] - [ -0.0001490400000000, -0.0006592100000000, -0.0000197900000000 ] - [ -0.0017919800000000, -0.0002170700000000, 0.0053007500000000 ] - [ -0.0001490400000000, 0.0006592100000000, -0.0000197900000000 ] - [ -0.0000476000000000, -0.0004955700000000, 0.0026482100000000 ] - [ -0.0001413900000000, -0.0001865000000000, -0.0000518800000000 ] - [ -0.0006022400000000, 0.0055560700000000, 0.0047805700000000 ] - [ -0.0007764600000000, 0.0003019000000000, -0.0003950400000000 ] - [ -0.0006022400000000, -0.0055560700000000, 0.0047805700000000 ] - [ -0.0007764600000000, -0.0003019000000000, -0.0003950400000000 ] - [ 0.0277378700000000, 0.0000000000000000, -0.0287504900000000 ] - [ 0.0036152400000000, 0.0000000000000000, -0.0012334100000000 ] - [ -0.0008530600000000, 0.0000000000000000, -0.0000425100000000 ] - [ 0.0003524800000000, 0.0000000000000000, -0.0002742300000000 ] - [ -0.0163157600000000, 0.0120062000000000, -0.0071886700000000 ] - [ -0.0016200400000000, -0.0011095400000000, -0.0038645400000000 ] - [ -0.0005806500000000, 0.0003451700000000, -0.0013339900000000 ] - [ -0.0009862500000000, 0.0008911400000000, -0.0011060500000000 ] - [ -0.0163157600000000, -0.0120062000000000, -0.0071886700000000 ] - [ -0.0016200400000000, 0.0011095400000000, -0.0038645400000000 ] - [ -0.0005806500000000, -0.0003451700000000, -0.0013339900000000 ] - [ -0.0009862500000000, -0.0008911400000000, -0.0011060500000000 ]- atom: 33 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ 0.0098586000000000, 0.0007270900000000, 0.0028422100000000 ] - [ -0.0044512900000000, 0.0013476100000000, -0.0012885100000000 ] - [ 0.0031155700000000, -0.0008454200000000, -0.0008106900000000 ] - [ -0.0028954600000000, -0.0013815200000000, -0.0006754900000000 ] - [ 0.0096740100000000, 0.0034886700000000, -0.0009342900000000 ] - [ -0.0044285400000000, -0.0006992300000000, 0.0008261200000000 ] - [ 0.0033522400000000, -0.0035292100000000, -0.0015378100000000 ] - [ -0.0023990400000000, -0.0000941000000000, 0.0003602500000000 ] - [ -0.0034060600000000, 0.0006466900000000, -0.0042696100000000 ] - [ 0.0029090400000000, 0.0027277400000000, 0.0014968600000000 ] - [ -0.0013481500000000, -0.0000427800000000, 0.0001435000000000 ] - [ 0.0009341700000000, -0.0016793500000000, 0.0004735400000000 ] - [ -0.0068215600000000, 0.0042111100000000, 0.0018309500000000 ] - [ 0.0131046000000000, 0.0036110400000000, 0.0012017400000000 ] - [ -0.0030539700000000, -0.0037735400000000, 0.0021047700000000 ] - [ 0.0029188500000000, 0.0003601500000000, -0.0000524800000000 ] - [ 0.0994520000000000, 0.0387768100000000, 0.0215032800000000 ] - [ -0.0022284300000000, 0.0000926000000000, 0.0002668100000000 ] - [ 0.0005692700000000, -0.0023943300000000, 0.0022210000000000 ] - [ -0.0008333900000000, -0.0002279700000000, 0.0001562100000000 ] - [ -0.0007558500000000, -0.0003105900000000, 0.0006384900000000 ] - [ -0.0000160500000000, -0.0001950700000000, -0.0033033400000000 ] - [ -0.0006518300000000, -0.0010746400000000, -0.0004423000000000 ] - [ -0.0002034800000000, 0.0000293400000000, -0.0005585800000000 ] - [ 0.0089530900000000, 0.0265235900000000, 0.0165977600000000 ] - [ -0.0020752800000000, 0.0042626500000000, 0.0020802800000000 ] - [ 0.0014277600000000, 0.0004624400000000, 0.0010311900000000 ] - [ -0.0004216600000000, -0.0016611400000000, 0.0014435500000000 ] - [ -0.0002959200000000, 0.0003912800000000, -0.0003162600000000 ] - [ -0.0004110200000000, -0.0015267100000000, -0.0017800200000000 ] - [ 0.0002137300000000, -0.0003244900000000, -0.0005169600000000 ] - [ -0.0000268200000000, -0.0004427500000000, -0.0006984400000000 ] - [ -0.1315180200000000, -0.0841217600000000, -0.0465397100000000 ] - [ 0.0020851500000000, 0.0002410500000000, 0.0001105400000000 ] - [ -0.0006645900000000, 0.0016720900000000, -0.0003456700000000 ] - [ 0.0012244600000000, 0.0009907500000000, 0.0002931400000000 ] - [ -0.0183283600000000, -0.0017030100000000, -0.0058401100000000 ] - [ 0.0024504100000000, -0.0011375200000000, 0.0000354700000000 ] - [ -0.0074579500000000, 0.0060377400000000, -0.0023386600000000 ] - [ 0.0012653400000000, -0.0003816900000000, 0.0002790300000000 ] - [ -0.0159247800000000, -0.0037694600000000, 0.0040559500000000 ] - [ 0.0027079100000000, -0.0004690000000000, -0.0008365800000000 ] - [ -0.0007603900000000, 0.0004767900000000, -0.0009810200000000 ] - [ 0.0013011000000000, 0.0004068700000000, -0.0005025200000000 ] - [ 0.0012059600000000, -0.0016788500000000, -0.0035464100000000 ] - [ 0.0045251900000000, -0.0002634800000000, 0.0045866500000000 ] - [ 0.0002093000000000, 0.0008452300000000, 0.0000511800000000 ] - [ 0.0004854300000000, -0.0001932500000000, 0.0005161200000000 ] - [ 0.0002092900000000, -0.0005969300000000, 0.0004473100000000 ] - [ 0.0007506300000000, -0.0009777600000000, 0.0010403800000000 ] - [ 0.0002765400000000, 0.0005788400000000, 0.0005309800000000 ] - [ 0.0006405000000000, 0.0000846200000000, 0.0003979300000000 ] - [ 0.0009264600000000, -0.0011446200000000, 0.0007859000000000 ] - [ 0.0008602600000000, 0.0009368500000000, 0.0009875800000000 ] - [ 0.0008719200000000, 0.0012933900000000, 0.0002471400000000 ] - [ 0.0005679700000000, 0.0000788100000000, 0.0004455300000000 ] - [ 0.0112295800000000, 0.0090954900000000, 0.0040936800000000 ] - [ -0.0004886000000000, -0.0023320600000000, -0.0012059000000000 ] - [ -0.0005165100000000, -0.0013750900000000, -0.0003945300000000 ] - [ 0.0008677000000000, 0.0018787300000000, -0.0022931700000000 ] - [ 0.0046699700000000, 0.0025359300000000, 0.0034856200000000 ] - [ 0.0081598400000000, -0.0016462900000000, -0.0052730800000000 ] - [ -0.0009139900000000, 0.0012321200000000, -0.0004974700000000 ] - [ -0.0003414400000000, 0.0012410200000000, -0.0007997200000000 ] - [ 0.0021208300000000, 0.0026261900000000, -0.0011128200000000 ] - [ 0.0064446400000000, -0.0044788100000000, 0.0011891400000000 ] - [ -0.0010862200000000, -0.0000374300000000, -0.0005660900000000 ] - [ 0.0012806000000000, 0.0036621300000000, -0.0003600300000000 ] - [ 0.0013304400000000, -0.0005328900000000, -0.0001263800000000 ] - [ -0.0020402200000000, 0.0004116400000000, 0.0017376000000000 ] - [ 0.0007546700000000, 0.0006096700000000, 0.0005419300000000 ] - [ -0.0013300900000000, 0.0002706800000000, 0.0007766800000000 ] - [ 0.0012294000000000, -0.0004728300000000, -0.0000202500000000 ] - [ -0.0012834700000000, 0.0018224200000000, 0.0018130900000000 ] - [ 0.0012285400000000, 0.0001061600000000, 0.0002097900000000 ] - [ -0.0012818800000000, 0.0003626000000000, -0.0003218000000000 ] - [ 0.0016453800000000, -0.0001750300000000, 0.0000554300000000 ] - [ -0.0000750800000000, -0.0005415100000000, 0.0051029600000000 ] - [ 0.0010069400000000, 0.0007574200000000, 0.0000654200000000 ] - [ -0.0002799300000000, 0.0003180800000000, -0.0000140000000000 ]- atom: 33 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ -0.0098333900000000, -0.0007255500000000, -0.0026319000000000 ] - [ 0.0044478500000000, -0.0013251800000000, 0.0013785200000000 ] - [ -0.0030490500000000, 0.0008232600000000, 0.0009202000000000 ] - [ 0.0028983700000000, 0.0013566800000000, 0.0007752700000000 ] - [ -0.0095949900000000, -0.0033973000000000, 0.0005061000000000 ] - [ 0.0044643200000000, 0.0006868400000000, -0.0011537500000000 ] - [ -0.0033068600000000, 0.0034489300000000, 0.0011487200000000 ] - [ 0.0024737500000000, 0.0000962200000000, -0.0006955200000000 ] - [ 0.0032713800000000, -0.0006295300000000, 0.0046297400000000 ] - [ -0.0028749100000000, -0.0026769900000000, -0.0011656100000000 ] - [ 0.0012365800000000, 0.0000389800000000, 0.0002094000000000 ] - [ -0.0009883900000000, 0.0016467800000000, -0.0001208500000000 ] - [ 0.0067631500000000, -0.0042162900000000, -0.0019520200000000 ] - [ -0.0124205100000000, -0.0029280900000000, -0.0010094600000000 ] - [ 0.0029791100000000, 0.0037766900000000, -0.0022173400000000 ] - [ -0.0028318400000000, -0.0003995900000000, -0.0000350200000000 ] - [ -0.0997446900000000, -0.0401844100000000, -0.0218897400000000 ] - [ 0.0019951600000000, -0.0000906900000000, 0.0001982000000000 ] - [ -0.0008191000000000, 0.0023521600000000, -0.0017541200000000 ] - [ 0.0006022600000000, 0.0002232900000000, 0.0003096000000000 ] - [ -0.0000653800000000, 0.0003070400000000, -0.0013406900000000 ] - [ -0.0007963800000000, 0.0001963300000000, 0.0025562000000000 ] - [ -0.0001759300000000, 0.0010548700000000, -0.0002676300000000 ] - [ -0.0006113300000000, -0.0000308400000000, -0.0001408900000000 ] - [ -0.0087982900000000, -0.0268688300000000, -0.0160729300000000 ] - [ 0.0028749200000000, -0.0041959300000000, -0.0013540400000000 ] - [ -0.0006008800000000, -0.0004612400000000, -0.0003278800000000 ] - [ 0.0012349600000000, 0.0016247600000000, -0.0007277800000000 ] - [ 0.0005048300000000, -0.0003934900000000, -0.0001478000000000 ] - [ 0.0006316600000000, 0.0015261800000000, 0.0012853300000000 ] - [ -0.0000026000000000, 0.0003290100000000, 0.0000504500000000 ] - [ 0.0002541700000000, 0.0004285000000000, 0.0002207900000000 ] - [ 0.1312581200000000, 0.0849160800000000, 0.0471021300000000 ] - [ -0.0022770800000000, -0.0000092700000000, 0.0000230600000000 ] - [ 0.0004653100000000, -0.0013797400000000, 0.0004810100000000 ] - [ -0.0014207100000000, -0.0007482600000000, -0.0001591600000000 ] - [ 0.0181114400000000, 0.0020303200000000, 0.0060279600000000 ] - [ -0.0026404700000000, 0.0008920000000000, 0.0000941900000000 ] - [ 0.0071527100000000, -0.0062542500000000, 0.0024345000000000 ] - [ -0.0014590100000000, 0.0001509200000000, -0.0001486900000000 ] - [ 0.0163032700000000, 0.0040369700000000, -0.0039372000000000 ] - [ -0.0023378600000000, 0.0004611000000000, 0.0005170200000000 ] - [ 0.0010982800000000, -0.0004631900000000, 0.0006700000000000 ] - [ -0.0009338900000000, -0.0003992600000000, 0.0001855100000000 ] - [ -0.0002204400000000, 0.0016755600000000, 0.0039523000000000 ] - [ -0.0034827000000000, 0.0002576600000000, -0.0041099500000000 ] - [ 0.0007823000000000, -0.0008332300000000, 0.0003498600000000 ] - [ 0.0004809400000000, 0.0001914100000000, -0.0001160300000000 ] - [ 0.0007079300000000, 0.0002226100000000, 0.0001874200000000 ] - [ 0.0001455400000000, 0.0005985800000000, -0.0003916300000000 ] - [ 0.0006354700000000, -0.0009235400000000, 0.0001179600000000 ] - [ 0.0002573800000000, -0.0004414200000000, 0.0002380500000000 ] - [ -0.0000070800000000, 0.0014869000000000, -0.0001223900000000 ] - [ 0.0000408400000000, -0.0005620200000000, -0.0003429000000000 ] - [ 0.0000659400000000, -0.0009002300000000, 0.0003817200000000 ] - [ 0.0003247200000000, 0.0002833500000000, 0.0001910200000000 ] - [ -0.0121784700000000, -0.0095044500000000, -0.0047480400000000 ] - [ -0.0004377500000000, 0.0019387800000000, 0.0005599800000000 ] - [ -0.0003750800000000, 0.0010114900000000, -0.0002459400000000 ] - [ -0.0017547500000000, -0.0022040300000000, 0.0016178900000000 ] - [ -0.0057029800000000, -0.0023269400000000, -0.0042587600000000 ] - [ -0.0088996800000000, 0.0019715000000000, 0.0045267900000000 ] - [ 0.0000223700000000, -0.0008569400000000, -0.0001457200000000 ] - [ -0.0005684800000000, -0.0008548700000000, 0.0001587600000000 ] - [ -0.0031654800000000, -0.0027726400000000, 0.0006580200000000 ] - [ -0.0073029000000000, 0.0043833800000000, -0.0015590000000000 ] - [ 0.0001105300000000, 0.0000391500000000, 0.0001638400000000 ] - [ -0.0022352800000000, -0.0035957700000000, -0.0000410500000000 ] - [ -0.0016634700000000, 0.0005328500000000, 0.0004253200000000 ] - [ 0.0016616600000000, -0.0004182200000000, -0.0014077500000000 ] - [ -0.0010940200000000, -0.0006101300000000, -0.0002375500000000 ] - [ 0.0009517500000000, -0.0002549000000000, -0.0004514900000000 ] - [ -0.0010063900000000, 0.0007052900000000, -0.0001054100000000 ] - [ 0.0014672200000000, -0.0015649900000000, -0.0019044700000000 ] - [ -0.0010070500000000, 0.0001179600000000, -0.0003370800000000 ] - [ 0.0014667600000000, -0.0001229300000000, 0.0001845200000000 ] - [ -0.0014217800000000, -0.0000553000000000, -0.0001847400000000 ] - [ 0.0002690000000000, 0.0002830900000000, -0.0051647400000000 ] - [ -0.0007859500000000, -0.0009845000000000, -0.0001940000000000 ] - [ 0.0004814000000000, -0.0005385100000000, -0.0001187200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005546200000000, 0.0112614500000000, 0.0034263300000000 ] - [ -0.0005654400000000, 0.0025079300000000, 0.0003135300000000 ] - [ 0.0013429300000000, -0.0058938900000000, -0.0020389100000000 ] - [ -0.0013636300000000, -0.0024995100000000, -0.0006062500000000 ] - [ 0.0047551900000000, 0.0053653000000000, 0.0115170200000000 ] - [ -0.0016972900000000, 0.0009724100000000, 0.0000673900000000 ] - [ -0.0016788100000000, -0.0099395400000000, -0.0063667200000000 ] - [ -0.0003399800000000, -0.0011991900000000, 0.0000803300000000 ] - [ -0.0025304000000000, 0.0033642000000000, -0.0017182700000000 ] - [ 0.0058642000000000, 0.0040539000000000, -0.0023791300000000 ] - [ 0.0004297100000000, -0.0024526600000000, 0.0004504900000000 ] - [ -0.0004330900000000, -0.0033542200000000, 0.0009870500000000 ] - [ 0.0028947200000000, 0.0021143900000000, 0.0000944600000000 ] - [ 0.0067369800000000, 0.0132767700000000, -0.0004712800000000 ] - [ -0.0030420200000000, -0.0033495600000000, 0.0013894500000000 ] - [ 0.0089961900000000, -0.0076825900000000, 0.0024647500000000 ] - [ 0.0511267300000000, 0.1330468800000000, 0.0356179600000000 ] - [ -0.0005084000000000, 0.0009200600000000, 0.0005968300000000 ] - [ 0.0028012600000000, -0.0095347400000000, 0.0047013900000000 ] - [ -0.0005728900000000, -0.0008372500000000, 0.0002308200000000 ] - [ -0.0005138300000000, 0.0033874200000000, -0.0019523900000000 ] - [ 0.0000611200000000, 0.0003755200000000, -0.0038465100000000 ] - [ -0.0006022000000000, -0.0020717300000000, -0.0004618500000000 ] - [ -0.0000990500000000, -0.0005529300000000, 0.0001584700000000 ] - [ 0.0061592500000000, 0.0229896300000000, 0.0120791600000000 ] - [ 0.0010922500000000, 0.0031380600000000, -0.0008770500000000 ] - [ 0.0016434900000000, -0.0024403400000000, 0.0005753700000000 ] - [ -0.0001495600000000, -0.0025883900000000, 0.0011154300000000 ] - [ 0.0007448400000000, 0.0005539600000000, 0.0001703600000000 ] - [ -0.0002832400000000, 0.0009196700000000, -0.0005739800000000 ] - [ -0.0004167800000000, -0.0003675600000000, -0.0006018700000000 ] - [ 0.0004850100000000, -0.0023262700000000, -0.0009413500000000 ] - [ -0.0823663700000000, -0.2791112300000000, -0.1000527400000000 ] - [ 0.0000212800000000, -0.0009518900000000, -0.0000953500000000 ] - [ 0.0014188600000000, 0.0119561500000000, 0.0004172300000000 ] - [ 0.0007661300000000, 0.0013573200000000, 0.0002277700000000 ] - [ 0.0017057200000000, 0.0734671800000000, 0.0050051500000000 ] - [ 0.0009091100000000, -0.0009162200000000, 0.0000136100000000 ] - [ -0.0062573900000000, 0.0305051600000000, -0.0035900700000000 ] - [ 0.0001647000000000, 0.0003464500000000, -0.0000595900000000 ] - [ -0.0033137000000000, 0.0052567700000000, 0.0381271300000000 ] - [ 0.0007492400000000, -0.0008064000000000, -0.0001492700000000 ] - [ 0.0000352400000000, 0.0038134800000000, -0.0020587600000000 ] - [ 0.0005256200000000, 0.0006239100000000, -0.0003604100000000 ] - [ -0.0024931600000000, -0.0006263100000000, 0.0045239600000000 ] - [ 0.0046386300000000, -0.0011844600000000, 0.0056516100000000 ] - [ 0.0011061200000000, 0.0014668200000000, -0.0003395300000000 ] - [ -0.0005284400000000, 0.0004066300000000, -0.0004119000000000 ] - [ 0.0006509500000000, -0.0043823400000000, -0.0006213700000000 ] - [ 0.0002615900000000, -0.0020916100000000, 0.0016200200000000 ] - [ 0.0009135700000000, 0.0027477200000000, 0.0015582900000000 ] - [ 0.0003682300000000, 0.0008996600000000, 0.0001297700000000 ] - [ -0.0019359500000000, 0.0021111900000000, -0.0027238000000000 ] - [ 0.0006923200000000, 0.0006526400000000, 0.0009712900000000 ] - [ 0.0027156400000000, 0.0024826500000000, 0.0001391800000000 ] - [ 0.0000042900000000, 0.0005057300000000, 0.0004786900000000 ] - [ 0.0095462900000000, 0.0032671700000000, 0.0027515500000000 ] - [ -0.0022267500000000, -0.0012369300000000, -0.0001215700000000 ] - [ -0.0019790400000000, 0.0017005100000000, -0.0003231100000000 ] - [ 0.0012261500000000, 0.0020668700000000, -0.0023730100000000 ] - [ -0.0024732600000000, -0.0074450000000000, -0.0023727600000000 ] - [ 0.0010573600000000, -0.0040226300000000, -0.0016766700000000 ] - [ -0.0006275700000000, 0.0032452400000000, -0.0009721100000000 ] - [ -0.0007284900000000, 0.0023050500000000, -0.0003353100000000 ] - [ 0.0001176700000000, -0.0033876400000000, -0.0004968800000000 ] - [ -0.0034426700000000, -0.0022797200000000, -0.0006722000000000 ] - [ -0.0012539800000000, 0.0013878300000000, -0.0001306700000000 ] - [ 0.0005620100000000, 0.0038795500000000, -0.0002173100000000 ] - [ -0.0003455200000000, -0.0005670500000000, 0.0004023600000000 ] - [ 0.0009315200000000, -0.0012260200000000, -0.0005264400000000 ] - [ 0.0004760600000000, 0.0006591700000000, 0.0004301400000000 ] - [ -0.0016670100000000, 0.0016232300000000, 0.0009784900000000 ] - [ 0.0001114900000000, 0.0000008100000000, 0.0001221100000000 ] - [ -0.0001391600000000, 0.0012270300000000, 0.0019983000000000 ] - [ 0.0006927000000000, 0.0000050800000000, -0.0001325600000000 ] - [ -0.0015920800000000, 0.0012422700000000, -0.0013690900000000 ] - [ 0.0000445500000000, -0.0013277900000000, 0.0000508800000000 ] - [ -0.0003326700000000, -0.0040366700000000, 0.0034186400000000 ] - [ 0.0009748600000000, 0.0012018100000000, -0.0000054500000000 ] - [ 0.0005326900000000, 0.0020317000000000, -0.0000292800000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005111200000000, -0.0114689000000000, -0.0031055600000000 ] - [ 0.0006056200000000, -0.0025058900000000, -0.0001919200000000 ] - [ -0.0012986300000000, 0.0059053900000000, 0.0021302300000000 ] - [ 0.0013928000000000, 0.0024969500000000, 0.0007174000000000 ] - [ -0.0047552600000000, -0.0051934100000000, -0.0121034600000000 ] - [ 0.0017812900000000, -0.0009576100000000, -0.0004152100000000 ] - [ 0.0017852200000000, 0.0099553200000000, 0.0060973400000000 ] - [ 0.0004218600000000, 0.0011921400000000, -0.0004283500000000 ] - [ 0.0024431400000000, -0.0033708200000000, 0.0020683600000000 ] - [ -0.0059264800000000, -0.0040737000000000, 0.0027112700000000 ] - [ -0.0005075000000000, 0.0024562500000000, -0.0000964100000000 ] - [ 0.0003443000000000, 0.0033565100000000, -0.0006293800000000 ] - [ -0.0029539500000000, -0.0020910100000000, -0.0002201500000000 ] - [ -0.0061303600000000, -0.0128497300000000, 0.0005039800000000 ] - [ 0.0030159700000000, 0.0033345800000000, -0.0015123800000000 ] - [ -0.0091023500000000, 0.0076702900000000, -0.0026157600000000 ] - [ -0.0558705800000000, -0.1434838200000000, -0.0411098200000000 ] - [ 0.0002921300000000, -0.0009187700000000, -0.0001315600000000 ] - [ -0.0030084100000000, 0.0095647600000000, -0.0042144400000000 ] - [ 0.0003493100000000, 0.0008370100000000, 0.0002333700000000 ] - [ -0.0003114700000000, -0.0033898000000000, 0.0012898500000000 ] - [ -0.0008685700000000, -0.0003733300000000, 0.0031297800000000 ] - [ -0.0002217600000000, 0.0020498500000000, -0.0002429800000000 ] - [ -0.0007198700000000, 0.0005501700000000, -0.0008631500000000 ] - [ -0.0056521300000000, -0.0231052400000000, -0.0115647900000000 ] - [ -0.0002582900000000, -0.0031617200000000, 0.0015636200000000 ] - [ -0.0008093900000000, 0.0024390700000000, 0.0001209800000000 ] - [ 0.0009694500000000, 0.0025807000000000, -0.0004219400000000 ] - [ -0.0005292500000000, -0.0005509800000000, -0.0006360400000000 ] - [ 0.0005118200000000, -0.0008658900000000, 0.0001175600000000 ] - [ 0.0006379400000000, 0.0003634700000000, 0.0001412400000000 ] - [ -0.0002635800000000, 0.0023149500000000, 0.0004815400000000 ] - [ 0.0866831100000000, 0.2907893000000000, 0.1068172900000000 ] - [ -0.0002292200000000, 0.0011833700000000, 0.0002284800000000 ] - [ -0.0016333500000000, -0.0117239900000000, -0.0002848000000000 ] - [ -0.0009726600000000, -0.0011220100000000, -0.0000940600000000 ] - [ -0.0020250900000000, -0.0757929700000000, -0.0051115900000000 ] - [ -0.0011210800000000, 0.0006894500000000, 0.0001172300000000 ] - [ 0.0060320800000000, -0.0301843900000000, 0.0037318500000000 ] - [ -0.0003687300000000, -0.0005830000000000, 0.0001888300000000 ] - [ 0.0037330200000000, -0.0050836100000000, -0.0387402600000000 ] - [ -0.0004031100000000, 0.0008088000000000, -0.0001581200000000 ] - [ 0.0003192100000000, -0.0038050200000000, 0.0017279800000000 ] - [ -0.0001728400000000, -0.0006253700000000, 0.0000500200000000 ] - [ 0.0034818200000000, 0.0006072500000000, -0.0041430100000000 ] - [ -0.0036318100000000, 0.0011687000000000, -0.0051987000000000 ] - [ -0.0001293800000000, -0.0014554800000000, 0.0007475400000000 ] - [ 0.0015154700000000, -0.0004023000000000, 0.0008218900000000 ] - [ 0.0002501700000000, 0.0040127700000000, 0.0012422100000000 ] - [ 0.0006371200000000, 0.0017228000000000, -0.0009786500000000 ] - [ -0.0000195000000000, -0.0031088400000000, -0.0009293500000000 ] - [ 0.0005334100000000, -0.0012603400000000, 0.0005063100000000 ] - [ 0.0028305900000000, -0.0017500200000000, 0.0033365700000000 ] - [ 0.0002066000000000, -0.0002924600000000, -0.0003349000000000 ] - [ -0.0018008000000000, -0.0020915800000000, 0.0004703900000000 ] - [ 0.0008958400000000, -0.0001392900000000, 0.0001556100000000 ] - [ -0.0105452000000000, -0.0036524400000000, -0.0034227000000000 ] - [ 0.0013302000000000, 0.0008916800000000, -0.0005110400000000 ] - [ 0.0010687400000000, -0.0020669400000000, -0.0003109800000000 ] - [ -0.0021227100000000, -0.0024255000000000, 0.0017275400000000 ] - [ 0.0015841700000000, 0.0078546700000000, 0.0017714700000000 ] - [ -0.0020192500000000, 0.0043716500000000, 0.0010559800000000 ] - [ -0.0002811300000000, -0.0028827900000000, 0.0003347000000000 ] - [ -0.0001682800000000, -0.0019415900000000, -0.0003019700000000 ] - [ -0.0010161000000000, 0.0034570600000000, 0.0000988500000000 ] - [ 0.0024305200000000, 0.0022939600000000, 0.0002691000000000 ] - [ 0.0002694500000000, -0.0013901200000000, -0.0002635700000000 ] - [ -0.0015457700000000, -0.0038909400000000, -0.0001790700000000 ] - [ -0.0000051400000000, 0.0005648800000000, -0.0000971800000000 ] - [ -0.0012762300000000, 0.0012079400000000, 0.0008153300000000 ] - [ -0.0008289600000000, -0.0006575000000000, -0.0001252600000000 ] - [ 0.0013181400000000, -0.0016166100000000, -0.0006736600000000 ] - [ 0.0000992500000000, 0.0002295900000000, -0.0002515100000000 ] - [ 0.0003475600000000, -0.0010070600000000, -0.0021183900000000 ] - [ -0.0004861100000000, 0.0002339300000000, 0.0000024800000000 ] - [ 0.0017931900000000, -0.0009914400000000, 0.0012391300000000 ] - [ 0.0001644000000000, 0.0010921700000000, -0.0001852800000000 ] - [ 0.0004950700000000, 0.0037529200000000, -0.0036195800000000 ] - [ -0.0007669800000000, -0.0014339200000000, -0.0001267200000000 ] - [ -0.0003238600000000, -0.0022621600000000, -0.0000996100000000 ]- atom: 33 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ 0.0061589800000000, 0.0093324400000000, -0.0087900700000000 ] - [ -0.0011498500000000, 0.0005630200000000, -0.0005210200000000 ] - [ 0.0006533900000000, -0.0009749100000000, -0.0007587900000000 ] - [ -0.0008417900000000, -0.0005657700000000, -0.0002576900000000 ] - [ -0.0031026600000000, 0.0063074600000000, 0.0003423800000000 ] - [ 0.0000384100000000, 0.0007801500000000, -0.0003366600000000 ] - [ -0.0015754300000000, -0.0058579000000000, 0.0002379300000000 ] - [ -0.0001194100000000, -0.0003737800000000, -0.0001406600000000 ] - [ -0.0013050100000000, -0.0002583400000000, -0.0024859000000000 ] - [ 0.0079972300000000, 0.0005171400000000, -0.0072217900000000 ] - [ -0.0011063100000000, 0.0005020600000000, -0.0003143400000000 ] - [ 0.0010560600000000, -0.0002935700000000, -0.0004415800000000 ] - [ 0.0014920800000000, -0.0004765700000000, 0.0024096900000000 ] - [ 0.0037139200000000, 0.0001402600000000, 0.0079529300000000 ] - [ -0.0000874000000000, 0.0001621600000000, 0.0015134600000000 ] - [ 0.0003300100000000, 0.0004618400000000, 0.0008289700000000 ] - [ 0.0279248900000000, 0.0391057500000000, 0.0907089600000000 ] - [ -0.0001903300000000, 0.0003823300000000, 0.0002673200000000 ] - [ 0.0006538200000000, -0.0003598800000000, 0.0021571700000000 ] - [ -0.0004064600000000, -0.0001264400000000, 0.0004360800000000 ] - [ -0.0013958200000000, -0.0011649300000000, -0.0054965300000000 ] - [ -0.0006236700000000, 0.0004112600000000, -0.0017725400000000 ] - [ 0.0002821000000000, 0.0011903400000000, -0.0001081600000000 ] - [ -0.0005609400000000, -0.0004133900000000, -0.0005940100000000 ] - [ 0.0036714600000000, 0.0100507700000000, 0.0076556500000000 ] - [ 0.0002454800000000, -0.0012132200000000, 0.0041321200000000 ] - [ 0.0009710900000000, 0.0007566300000000, 0.0016138500000000 ] - [ 0.0000706900000000, -0.0005120900000000, 0.0013863900000000 ] - [ 0.0004666900000000, -0.0000945800000000, -0.0002359500000000 ] - [ -0.0003873900000000, -0.0051005400000000, -0.0052574200000000 ] - [ 0.0003459700000000, 0.0001596400000000, -0.0005027700000000 ] - [ 0.0001429700000000, 0.0012108400000000, -0.0024582200000000 ] - [ -0.0463742500000000, -0.1017768400000000, -0.1424574200000000 ] - [ -0.0000548200000000, -0.0000461400000000, -0.0003232500000000 ] - [ -0.0005129300000000, 0.0004839600000000, -0.0004495300000000 ] - [ 0.0001262700000000, 0.0002820100000000, -0.0000859800000000 ] - [ -0.0060444000000000, -0.0049120200000000, -0.0200131700000000 ] - [ -0.0001264400000000, -0.0000680600000000, -0.0004387500000000 ] - [ -0.0025014700000000, 0.0034983100000000, -0.0049117600000000 ] - [ 0.0001134600000000, 0.0000072300000000, -0.0001890500000000 ] - [ 0.0065548000000000, 0.0440611700000000, 0.0505726700000000 ] - [ 0.0005686000000000, -0.0000541900000000, -0.0004709100000000 ] - [ -0.0006633300000000, -0.0007033000000000, -0.0010425200000000 ] - [ 0.0005929500000000, 0.0000202200000000, -0.0003703600000000 ] - [ -0.0041269600000000, 0.0033521100000000, 0.0069911400000000 ] - [ 0.0017310100000000, 0.0000513700000000, 0.0026619000000000 ] - [ -0.0001728600000000, -0.0011354100000000, 0.0001259800000000 ] - [ 0.0004466100000000, -0.0000372400000000, 0.0005023400000000 ] - [ 0.0006463300000000, 0.0009168100000000, 0.0043378300000000 ] - [ 0.0001647000000000, -0.0010358300000000, 0.0015963000000000 ] - [ 0.0005766900000000, -0.0010070600000000, 0.0007393100000000 ] - [ 0.0005500200000000, -0.0001209200000000, 0.0005879700000000 ] - [ 0.0033826100000000, -0.0013852800000000, 0.0069283800000000 ] - [ 0.0008501500000000, 0.0005755100000000, 0.0010477000000000 ] - [ -0.0013415600000000, -0.0023068100000000, 0.0064576800000000 ] - [ -0.0000268500000000, 0.0006263000000000, 0.0008743300000000 ] - [ 0.0041306300000000, 0.0026141900000000, -0.0008236000000000 ] - [ -0.0010759500000000, -0.0000180300000000, -0.0011063500000000 ] - [ 0.0009238700000000, -0.0016711800000000, -0.0015382800000000 ] - [ -0.0001029800000000, 0.0002787900000000, -0.0018747200000000 ] - [ 0.0011358000000000, 0.0024654300000000, -0.0023762100000000 ] - [ -0.0051127800000000, 0.0004105200000000, -0.0013396400000000 ] - [ -0.0000263400000000, 0.0005025300000000, -0.0008799100000000 ] - [ -0.0005255400000000, 0.0006266900000000, -0.0007214500000000 ] - [ -0.0024975700000000, -0.0033565000000000, -0.0059705700000000 ] - [ 0.0028532600000000, -0.0016901200000000, -0.0018438800000000 ] - [ -0.0006166200000000, 0.0000645800000000, -0.0011727200000000 ] - [ 0.0002607500000000, 0.0018964700000000, -0.0005155900000000 ] - [ -0.0003788100000000, 0.0000256100000000, 0.0009470900000000 ] - [ -0.0032492200000000, 0.0002610300000000, 0.0056412200000000 ] - [ -0.0002674000000000, -0.0000159100000000, 0.0005719900000000 ] - [ -0.0013987400000000, 0.0011882300000000, 0.0020242000000000 ] - [ 0.0003753900000000, 0.0001841400000000, 0.0002217200000000 ] - [ -0.0001527300000000, 0.0014339800000000, 0.0016800100000000 ] - [ 0.0001466600000000, -0.0000694000000000, 0.0002231400000000 ] - [ 0.0019719900000000, -0.0019548500000000, 0.0016746900000000 ] - [ 0.0002229500000000, -0.0000019300000000, 0.0003218800000000 ] - [ 0.0052736700000000, 0.0034274300000000, 0.0097865400000000 ] - [ 0.0002332100000000, -0.0000538800000000, 0.0000552700000000 ] - [ 0.0001554000000000, -0.0000819300000000, 0.0003955500000000 ]- atom: 33 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ -0.0062392800000000, -0.0095171400000000, 0.0093734800000000 ] - [ 0.0011877600000000, -0.0005585800000000, 0.0006475800000000 ] - [ -0.0006311400000000, 0.0009535900000000, 0.0009071900000000 ] - [ 0.0008794800000000, 0.0005615000000000, 0.0003785300000000 ] - [ 0.0029569900000000, -0.0060066700000000, -0.0013364900000000 ] - [ 0.0000458800000000, -0.0007720300000000, -0.0000199500000000 ] - [ 0.0016547100000000, 0.0058521400000000, -0.0006855300000000 ] - [ 0.0002028800000000, 0.0003678900000000, -0.0002144200000000 ] - [ 0.0012399900000000, 0.0002657100000000, 0.0027865400000000 ] - [ -0.0081087000000000, -0.0005240400000000, 0.0075204900000000 ] - [ 0.0010364600000000, -0.0005133200000000, 0.0006500900000000 ] - [ -0.0011412500000000, 0.0002839500000000, 0.0007798400000000 ] - [ -0.0015384300000000, 0.0004923400000000, -0.0024930600000000 ] - [ -0.0036795600000000, -0.0000782900000000, -0.0080411700000000 ] - [ 0.0000423800000000, -0.0001764500000000, -0.0015987600000000 ] - [ -0.0002966900000000, -0.0005033300000000, -0.0009000300000000 ] - [ -0.0293008700000000, -0.0421037200000000, -0.0914304600000000 ] - [ -0.0000311000000000, -0.0003790300000000, 0.0001963400000000 ] - [ -0.0008892900000000, 0.0003736900000000, -0.0017608100000000 ] - [ 0.0001844900000000, 0.0001240000000000, 0.0000266600000000 ] - [ 0.0005718400000000, 0.0011788600000000, 0.0048019300000000 ] - [ -0.0002089200000000, -0.0004094900000000, 0.0010831500000000 ] - [ -0.0010961700000000, -0.0011560900000000, -0.0005708700000000 ] - [ -0.0002667700000000, 0.0004113300000000, -0.0000956800000000 ] - [ -0.0029544400000000, -0.0099424900000000, -0.0067447900000000 ] - [ 0.0005990700000000, 0.0012076800000000, -0.0034360600000000 ] - [ -0.0001607300000000, -0.0007638500000000, -0.0009100900000000 ] - [ 0.0007534000000000, 0.0005040500000000, -0.0006864100000000 ] - [ -0.0002319600000000, 0.0000961300000000, -0.0002257500000000 ] - [ 0.0006011600000000, 0.0050511100000000, 0.0047871300000000 ] - [ -0.0001163500000000, -0.0001615700000000, 0.0000357700000000 ] - [ 0.0000770500000000, -0.0011920800000000, 0.0019896800000000 ] - [ 0.0478258500000000, 0.1054110000000000, 0.1446305200000000 ] - [ -0.0001545800000000, 0.0002769000000000, 0.0004551200000000 ] - [ 0.0003162300000000, -0.0002262300000000, 0.0006002800000000 ] - [ -0.0003330600000000, -0.0000445900000000, 0.0002202200000000 ] - [ 0.0059012300000000, 0.0052121800000000, 0.0201476700000000 ] - [ -0.0000815300000000, -0.0001664300000000, 0.0005661400000000 ] - [ 0.0023059400000000, -0.0038545700000000, 0.0050029200000000 ] - [ -0.0003216200000000, -0.0002398900000000, 0.0003190200000000 ] - [ -0.0063655400000000, -0.0451595400000000, -0.0519669800000000 ] - [ -0.0002176800000000, 0.0000523200000000, 0.0001686400000000 ] - [ 0.0010148400000000, 0.0007098500000000, 0.0007548800000000 ] - [ -0.0002434300000000, -0.0000189200000000, 0.0000655200000000 ] - [ 0.0050380700000000, -0.0032989500000000, -0.0065453600000000 ] - [ -0.0007713900000000, -0.0000459900000000, -0.0022723400000000 ] - [ 0.0011452100000000, 0.0011185800000000, 0.0002510100000000 ] - [ 0.0005261700000000, 0.0000382900000000, -0.0001136200000000 ] - [ 0.0002402400000000, -0.0012717800000000, -0.0036795700000000 ] - [ 0.0007448600000000, 0.0006736700000000, -0.0009587800000000 ] - [ 0.0003311300000000, 0.0006379400000000, -0.0000966600000000 ] - [ 0.0003559900000000, -0.0002411200000000, 0.0000486500000000 ] - [ -0.0025066800000000, 0.0017802800000000, -0.0063390200000000 ] - [ 0.0000589300000000, -0.0002085400000000, -0.0004118400000000 ] - [ 0.0021885400000000, 0.0025963400000000, -0.0057446500000000 ] - [ 0.0009320500000000, -0.0002632300000000, -0.0002385900000000 ] - [ -0.0049653000000000, -0.0029452500000000, 0.0002265200000000 ] - [ 0.0001643400000000, -0.0003436600000000, 0.0004840300000000 ] - [ -0.0018269600000000, 0.0013181100000000, 0.0009187500000000 ] - [ -0.0008014300000000, -0.0006375700000000, 0.0012363900000000 ] - [ -0.0019974600000000, -0.0021359600000000, 0.0017718600000000 ] - [ 0.0041983100000000, -0.0000594300000000, 0.0007197400000000 ] - [ -0.0008737600000000, -0.0001320500000000, 0.0002495700000000 ] - [ -0.0003786400000000, -0.0002589000000000, 0.0000915000000000 ] - [ 0.0014644500000000, 0.0033331800000000, 0.0055366300000000 ] - [ -0.0038558100000000, 0.0016871700000000, 0.0014238200000000 ] - [ -0.0003599900000000, -0.0000608800000000, 0.0007700300000000 ] - [ -0.0012448500000000, -0.0018872900000000, 0.0001179600000000 ] - [ 0.0000160100000000, -0.0000267500000000, -0.0006293400000000 ] - [ 0.0029119100000000, -0.0002521300000000, -0.0053183100000000 ] - [ -0.0000898800000000, 0.0000177400000000, -0.0002550400000000 ] - [ 0.0010501100000000, -0.0012015800000000, -0.0017076100000000 ] - [ -0.0001770200000000, 0.0000519000000000, -0.0003530200000000 ] - [ 0.0003624100000000, -0.0011836900000000, -0.0018141900000000 ] - [ 0.0000560000000000, 0.0003038700000000, -0.0003527300000000 ] - [ -0.0017366600000000, 0.0021604100000000, -0.0018083900000000 ] - [ -0.0000247900000000, -0.0002376500000000, -0.0004562300000000 ] - [ -0.0049850100000000, -0.0036087600000000, -0.0098042400000000 ] - [ -0.0000307900000000, -0.0001797200000000, -0.0001903300000000 ] - [ 0.0000531300000000, -0.0001544800000000, -0.0005346100000000 ]- atom: 41 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ 0.0072792300000000, 0.0000000000000000, 0.0042881200000000 ] - [ -0.0042943300000000, 0.0000000000000000, 0.0019290600000000 ] - [ 0.0026803700000000, 0.0000000000000000, 0.0006799800000000 ] - [ -0.0021521900000000, 0.0000000000000000, 0.0005694000000000 ] - [ 0.0109418100000000, 0.0028434100000000, -0.0031195500000000 ] - [ -0.0040580800000000, -0.0016627800000000, -0.0009008900000000 ] - [ 0.0109418100000000, -0.0028434100000000, -0.0031195500000000 ] - [ -0.0040580800000000, 0.0016627800000000, -0.0009008900000000 ] - [ -0.0092438500000000, 0.0000000000000000, -0.0045545600000000 ] - [ 0.0231573500000000, 0.0000000000000000, -0.0136580100000000 ] - [ -0.0015618400000000, 0.0000000000000000, -0.0000090900000000 ] - [ 0.0012663000000000, 0.0000000000000000, -0.0010672500000000 ] - [ -0.0032798100000000, 0.0037048500000000, 0.0014269800000000 ] - [ 0.0028814300000000, -0.0015933400000000, -0.0001196800000000 ] - [ -0.0032798100000000, -0.0037048500000000, 0.0014269800000000 ] - [ 0.0028814300000000, 0.0015933400000000, -0.0001196800000000 ] - [ 0.0825468100000000, 0.0000000000000000, -0.0223883000000000 ] - [ -0.0020883100000000, 0.0000000000000000, 0.0001925300000000 ] - [ -0.0000261200000000, 0.0000000000000000, 0.0009284800000000 ] - [ -0.0003855900000000, 0.0000000000000000, 0.0000054800000000 ] - [ -0.0009473700000000, 0.0021108900000000, -0.0004867800000000 ] - [ 0.0002040400000000, -0.0028272500000000, 0.0015611500000000 ] - [ -0.0009473700000000, -0.0021108900000000, -0.0004867800000000 ] - [ 0.0002040400000000, 0.0028272500000000, 0.0015611500000000 ] - [ 0.0054371400000000, 0.0000000000000000, -0.0276278500000000 ] - [ -0.0018074700000000, 0.0000000000000000, -0.0034617400000000 ] - [ 0.0005979800000000, 0.0000000000000000, 0.0010303800000000 ] - [ 0.0000921500000000, 0.0000000000000000, -0.0001798000000000 ] - [ -0.0002382600000000, 0.0002529300000000, -0.0001251800000000 ] - [ -0.0001219800000000, -0.0010629300000000, 0.0018586000000000 ] - [ -0.0002382600000000, -0.0002529300000000, -0.0001251800000000 ] - [ -0.0001219800000000, 0.0010629300000000, 0.0018586000000000 ] - [ -0.0162411500000000, -0.0035084900000000, 0.0063657300000000 ] - [ 0.0024278200000000, 0.0006966400000000, 0.0004558000000000 ] - [ -0.0010358600000000, -0.0000184800000000, -0.0007751100000000 ] - [ 0.0010171200000000, 0.0004655300000000, 0.0004827500000000 ] - [ -0.0162411500000000, 0.0035084900000000, 0.0063657300000000 ] - [ 0.0024278200000000, -0.0006966400000000, 0.0004558000000000 ] - [ -0.0010358600000000, 0.0000184800000000, -0.0007751100000000 ] - [ 0.0010171200000000, -0.0004655300000000, 0.0004827500000000 ] - [ -0.1299605500000000, 0.0000000000000000, 0.0699797400000000 ] - [ 0.0026258800000000, 0.0000000000000000, -0.0003068300000000 ] - [ -0.0019483900000000, 0.0000000000000000, 0.0002889600000000 ] - [ 0.0010694900000000, 0.0000000000000000, -0.0001625000000000 ] - [ -0.0000518100000000, -0.0009516300000000, 0.0007201200000000 ] - [ 0.0007627900000000, 0.0007231300000000, -0.0011861700000000 ] - [ -0.0000518100000000, 0.0009516300000000, 0.0007201200000000 ] - [ 0.0007627900000000, -0.0007231300000000, -0.0011861700000000 ] - [ 0.0015435500000000, -0.0038560500000000, 0.0040972000000000 ] - [ 0.0052042400000000, 0.0048392800000000, -0.0021160600000000 ] - [ 0.0003536200000000, 0.0005497100000000, 0.0006878100000000 ] - [ 0.0008675200000000, -0.0015185400000000, 0.0001771600000000 ] - [ 0.0003536200000000, -0.0005497100000000, 0.0006878100000000 ] - [ 0.0008675200000000, 0.0015185400000000, 0.0001771600000000 ] - [ 0.0015435500000000, 0.0038560500000000, 0.0040972000000000 ] - [ 0.0052042400000000, -0.0048392800000000, -0.0021160600000000 ] - [ 0.0041368400000000, 0.0023889700000000, -0.0041539800000000 ] - [ 0.0049857100000000, -0.0034281000000000, 0.0036043600000000 ] - [ -0.0001931400000000, -0.0006652300000000, -0.0003662500000000 ] - [ -0.0002750900000000, 0.0003952000000000, 0.0000243800000000 ] - [ 0.0041368400000000, -0.0023889700000000, -0.0041539800000000 ] - [ 0.0049857100000000, 0.0034281000000000, 0.0036043600000000 ] - [ -0.0001931400000000, 0.0006652300000000, -0.0003662500000000 ] - [ -0.0002750900000000, -0.0003952000000000, 0.0000243800000000 ] - [ 0.0096347300000000, 0.0000000000000000, -0.0105239500000000 ] - [ -0.0004187300000000, 0.0000000000000000, 0.0014685900000000 ] - [ -0.0007772300000000, 0.0000000000000000, -0.0006472200000000 ] - [ -0.0004037700000000, 0.0000000000000000, -0.0000561400000000 ] - [ 0.0015492000000000, -0.0005498100000000, -0.0000424400000000 ] - [ -0.0009281300000000, 0.0054478100000000, -0.0015368500000000 ] - [ 0.0015492000000000, 0.0005498100000000, -0.0000424400000000 ] - [ -0.0009281300000000, -0.0054478100000000, -0.0015368500000000 ] - [ 0.0010344600000000, -0.0005362900000000, -0.0001546400000000 ] - [ -0.0010448400000000, 0.0016193100000000, -0.0012946400000000 ] - [ 0.0016093000000000, 0.0002842800000000, -0.0002669300000000 ] - [ -0.0017634400000000, -0.0010004600000000, -0.0031756300000000 ] - [ 0.0016093000000000, -0.0002842800000000, -0.0002669300000000 ] - [ -0.0017634400000000, 0.0010004600000000, -0.0031756300000000 ] - [ 0.0010344600000000, 0.0005362900000000, -0.0001546400000000 ] - [ -0.0010448400000000, -0.0016193100000000, -0.0012946400000000 ]- atom: 41 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ -0.0072079000000000, 0.0000000000000000, -0.0040468900000000 ] - [ 0.0042912900000000, 0.0000000000000000, -0.0017886300000000 ] - [ -0.0026233100000000, 0.0000000000000000, -0.0005493900000000 ] - [ 0.0021693800000000, 0.0000000000000000, -0.0004477100000000 ] - [ -0.0108699300000000, -0.0027563100000000, 0.0027149000000000 ] - [ 0.0041012700000000, 0.0016303500000000, 0.0005442700000000 ] - [ -0.0108699300000000, 0.0027563100000000, 0.0027149000000000 ] - [ 0.0041012700000000, -0.0016303500000000, 0.0005442700000000 ] - [ 0.0091550100000000, 0.0000000000000000, 0.0049261900000000 ] - [ -0.0218915300000000, 0.0000000000000000, 0.0129329000000000 ] - [ 0.0014483200000000, 0.0000000000000000, 0.0003505600000000 ] - [ -0.0013210700000000, 0.0000000000000000, 0.0013972300000000 ] - [ 0.0032003900000000, -0.0037083500000000, -0.0015501400000000 ] - [ -0.0028034400000000, 0.0016150900000000, 0.0000213300000000 ] - [ 0.0032003900000000, 0.0037083500000000, -0.0015501400000000 ] - [ -0.0028034400000000, -0.0016150900000000, 0.0000213300000000 ] - [ -0.0827302400000000, 0.0000000000000000, 0.0238033100000000 ] - [ 0.0018541200000000, 0.0000000000000000, 0.0002686000000000 ] - [ -0.0002054600000000, 0.0000000000000000, -0.0004708400000000 ] - [ 0.0001625300000000, 0.0000000000000000, 0.0004575800000000 ] - [ 0.0001328000000000, -0.0021013700000000, -0.0002154500000000 ] - [ -0.0010174500000000, 0.0027821100000000, -0.0022303500000000 ] - [ 0.0001328000000000, 0.0021013700000000, -0.0002154500000000 ] - [ -0.0010174500000000, -0.0027821100000000, -0.0022303500000000 ] - [ -0.0051709700000000, 0.0000000000000000, 0.0286347600000000 ] - [ 0.0026105800000000, 0.0000000000000000, 0.0040973100000000 ] - [ 0.0002221400000000, 0.0000000000000000, -0.0003185800000000 ] - [ 0.0007291900000000, 0.0000000000000000, 0.0008703000000000 ] - [ 0.0004459700000000, -0.0002581500000000, -0.0003341100000000 ] - [ 0.0003461800000000, 0.0010379500000000, -0.0023018100000000 ] - [ 0.0004459700000000, 0.0002581500000000, -0.0003341100000000 ] - [ 0.0003461800000000, -0.0010379500000000, -0.0023018100000000 ] - [ 0.0159894800000000, 0.0035030000000000, -0.0066857000000000 ] - [ -0.0026166400000000, -0.0004557600000000, -0.0003166500000000 ] - [ 0.0008230800000000, 0.0002678100000000, 0.0008991800000000 ] - [ -0.0012167700000000, -0.0002323600000000, -0.0003474200000000 ] - [ 0.0159894800000000, -0.0035030000000000, -0.0066857000000000 ] - [ -0.0026166400000000, 0.0004557600000000, -0.0003166500000000 ] - [ 0.0008230800000000, -0.0002678100000000, 0.0008991800000000 ] - [ -0.0012167700000000, 0.0002323600000000, -0.0003474200000000 ] - [ 0.1294509700000000, 0.0000000000000000, -0.0699098800000000 ] - [ -0.0022534400000000, 0.0000000000000000, -0.0000003800000000 ] - [ 0.0022722000000000, 0.0000000000000000, -0.0005815400000000 ] - [ -0.0007070700000000, 0.0000000000000000, -0.0001471400000000 ] - [ 0.0010402400000000, 0.0009443100000000, -0.0003294400000000 ] - [ 0.0002093600000000, -0.0007113800000000, 0.0015605800000000 ] - [ 0.0010402400000000, -0.0009443100000000, -0.0003294400000000 ] - [ 0.0002093600000000, 0.0007113800000000, 0.0015605800000000 ] - [ -0.0006312300000000, 0.0034877200000000, -0.0034665300000000 ] - [ -0.0042300800000000, -0.0051219800000000, 0.0027112000000000 ] - [ 0.0005546600000000, -0.0009027300000000, -0.0000420100000000 ] - [ 0.0000350300000000, 0.0011356000000000, 0.0004554100000000 ] - [ 0.0005546600000000, 0.0009027300000000, -0.0000420100000000 ] - [ 0.0000350300000000, -0.0011356000000000, 0.0004554100000000 ] - [ -0.0006312300000000, -0.0034877200000000, -0.0034665300000000 ] - [ -0.0042300800000000, 0.0051219800000000, 0.0027112000000000 ] - [ -0.0051636400000000, -0.0028175700000000, 0.0037139100000000 ] - [ -0.0057944000000000, 0.0029983800000000, -0.0041605600000000 ] - [ -0.0006809600000000, 0.0002943500000000, -0.0002789400000000 ] - [ -0.0006317500000000, -0.0007516600000000, -0.0006517200000000 ] - [ -0.0051636400000000, 0.0028175700000000, 0.0037139100000000 ] - [ -0.0057944000000000, -0.0029983800000000, -0.0041605600000000 ] - [ -0.0006809600000000, -0.0002943500000000, -0.0002789400000000 ] - [ -0.0006317500000000, 0.0007516600000000, -0.0006517200000000 ] - [ -0.0106263200000000, 0.0000000000000000, 0.0101343700000000 ] - [ -0.0005828400000000, 0.0000000000000000, -0.0018453000000000 ] - [ -0.0001962400000000, 0.0000000000000000, 0.0002393900000000 ] - [ -0.0005817200000000, 0.0000000000000000, -0.0003413100000000 ] - [ -0.0018831900000000, 0.0005526300000000, 0.0003448100000000 ] - [ 0.0005561000000000, -0.0053665400000000, 0.0018325700000000 ] - [ -0.0018831900000000, -0.0005526300000000, 0.0003448100000000 ] - [ 0.0005561000000000, 0.0053665400000000, 0.0018325700000000 ] - [ -0.0008145300000000, 0.0007688900000000, 0.0000275400000000 ] - [ 0.0012354100000000, -0.0013653600000000, 0.0011466400000000 ] - [ -0.0013843500000000, -0.0000560800000000, 0.0001351500000000 ] - [ 0.0019345800000000, 0.0012063700000000, 0.0029708800000000 ] - [ -0.0013843500000000, 0.0000560800000000, 0.0001351500000000 ] - [ 0.0019345800000000, -0.0012063700000000, 0.0029708800000000 ] - [ -0.0008145300000000, -0.0007688900000000, 0.0000275400000000 ] - [ 0.0012354100000000, 0.0013653600000000, 0.0011466400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000224400000000, 0.0083793500000000, 0.0001136400000000 ] - [ 0.0000197300000000, 0.0012625100000000, 0.0000577000000000 ] - [ 0.0000136300000000, -0.0039193200000000, 0.0000603700000000 ] - [ 0.0000199100000000, -0.0014157200000000, 0.0000576500000000 ] - [ 0.0046354600000000, -0.0014840900000000, 0.0006395200000000 ] - [ -0.0005553200000000, -0.0002087000000000, -0.0000848600000000 ] - [ -0.0048200100000000, -0.0025234300000000, -0.0009953900000000 ] - [ 0.0006451300000000, -0.0002245000000000, -0.0002640600000000 ] - [ -0.0000503400000000, 0.0038172500000000, 0.0001605900000000 ] - [ -0.0000877600000000, 0.0127483100000000, 0.0001979000000000 ] - [ -0.0000238600000000, -0.0030254700000000, 0.0001822400000000 ] - [ -0.0000597500000000, -0.0046738300000000, 0.0001801900000000 ] - [ 0.0015667400000000, -0.0002172500000000, -0.0009225200000000 ] - [ -0.0049327700000000, -0.0029931400000000, -0.0014192500000000 ] - [ -0.0016031800000000, -0.0002635100000000, 0.0007984100000000 ] - [ 0.0049255700000000, -0.0030452500000000, 0.0013246800000000 ] - [ -0.0000449400000000, 0.0662488200000000, 0.0001003600000000 ] - [ -0.0001110400000000, 0.0005111000000000, 0.0002310200000000 ] - [ -0.0001127900000000, -0.0042865100000000, 0.0002048300000000 ] - [ -0.0001097300000000, -0.0007326800000000, 0.0002300400000000 ] - [ -0.0003954100000000, -0.0011028300000000, 0.0002975300000000 ] - [ -0.0013905800000000, 0.0002164400000000, -0.0010428100000000 ] - [ -0.0004241600000000, -0.0011256500000000, -0.0009721500000000 ] - [ 0.0005615600000000, 0.0002037900000000, 0.0003397700000000 ] - [ 0.0003885900000000, 0.0028494800000000, 0.0002035600000000 ] - [ 0.0004231300000000, 0.0037106900000000, 0.0003516600000000 ] - [ 0.0004062200000000, -0.0045044700000000, 0.0003349500000000 ] - [ 0.0004113400000000, -0.0012703900000000, 0.0003485100000000 ] - [ 0.0009447800000000, 0.0001849500000000, -0.0000558900000000 ] - [ -0.0004665000000000, 0.0003736700000000, 0.0042610300000000 ] - [ -0.0007172700000000, 0.0001753700000000, -0.0004070900000000 ] - [ 0.0006873900000000, 0.0003553500000000, -0.0047028800000000 ] - [ -0.0040229300000000, 0.0052028600000000, 0.0448467700000000 ] - [ -0.0005697200000000, -0.0006933200000000, 0.0000155700000000 ] - [ 0.0003757200000000, 0.0039332500000000, -0.0006238900000000 ] - [ 0.0002974000000000, 0.0007435300000000, 0.0000861000000000 ] - [ 0.0038243500000000, 0.0051373200000000, -0.0443861800000000 ] - [ 0.0003610700000000, -0.0009219300000000, 0.0001184100000000 ] - [ -0.0005645500000000, 0.0036852200000000, 0.0007905300000000 ] - [ -0.0005083500000000, 0.0005056400000000, 0.0000475000000000 ] - [ 0.0004366700000000, -0.1014731000000000, -0.0002218400000000 ] - [ 0.0001741800000000, -0.0005416300000000, -0.0001533000000000 ] - [ 0.0002008100000000, 0.0092432200000000, -0.0001446700000000 ] - [ 0.0001716800000000, 0.0005892200000000, -0.0001531200000000 ] - [ 0.0000180900000000, 0.0003804200000000, -0.0001511400000000 ] - [ 0.0014835300000000, -0.0000513000000000, 0.0002916900000000 ] - [ 0.0009654800000000, 0.0003964000000000, 0.0005281600000000 ] - [ -0.0005057600000000, -0.0000474600000000, 0.0001011000000000 ] - [ -0.0022936800000000, 0.0003809600000000, -0.0043442100000000 ] - [ -0.0000443200000000, -0.0015643300000000, 0.0004394200000000 ] - [ 0.0017452300000000, 0.0016750100000000, 0.0023936600000000 ] - [ 0.0001541400000000, 0.0001877500000000, 0.0003303100000000 ] - [ -0.0008634100000000, 0.0020319000000000, -0.0017960400000000 ] - [ 0.0007519600000000, 0.0005410800000000, 0.0003032200000000 ] - [ 0.0031718600000000, 0.0007622600000000, 0.0049465400000000 ] - [ 0.0009275800000000, -0.0011811800000000, 0.0001977500000000 ] - [ 0.0021065000000000, -0.0040079500000000, -0.0041275600000000 ] - [ -0.0036702100000000, -0.0014629200000000, -0.0010456800000000 ] - [ -0.0038664700000000, 0.0034951300000000, 0.0019004000000000 ] - [ -0.0000692500000000, 0.0010430300000000, -0.0003961400000000 ] - [ -0.0030413700000000, -0.0036730600000000, 0.0035460900000000 ] - [ 0.0027533400000000, -0.0011146800000000, 0.0004184100000000 ] - [ 0.0029096400000000, 0.0038422600000000, -0.0024940300000000 ] - [ -0.0008280300000000, 0.0014107500000000, -0.0002341700000000 ] - [ -0.0004396200000000, -0.0025210000000000, -0.0002332100000000 ] - [ -0.0004956300000000, -0.0013140800000000, -0.0002029100000000 ] - [ -0.0004917900000000, 0.0014437500000000, -0.0001884000000000 ] - [ -0.0004900900000000, 0.0010287100000000, -0.0001984500000000 ] - [ -0.0007308300000000, -0.0000201100000000, 0.0001227800000000 ] - [ 0.0052620700000000, 0.0039645600000000, -0.0062915900000000 ] - [ 0.0003716400000000, -0.0000119600000000, 0.0001847800000000 ] - [ -0.0055588900000000, 0.0039649700000000, 0.0065252800000000 ] - [ -0.0005093800000000, 0.0007731500000000, -0.0000482900000000 ] - [ -0.0001554900000000, 0.0017351600000000, -0.0012642700000000 ] - [ 0.0006334100000000, -0.0004433600000000, -0.0000951900000000 ] - [ -0.0003090800000000, -0.0010955400000000, -0.0003255600000000 ] - [ -0.0004329200000000, -0.0006889200000000, -0.0000420200000000 ] - [ 0.0005204100000000, -0.0013384300000000, 0.0001832200000000 ] - [ 0.0007102800000000, 0.0005437300000000, -0.0000869100000000 ] - [ 0.0003685300000000, 0.0015046500000000, 0.0011218400000000 ]- atom: 41 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ -0.0003228300000000, 0.0000000000000000, -0.0188744100000000 ] - [ 0.0013216900000000, 0.0000000000000000, -0.0028338600000000 ] - [ -0.0006092200000000, 0.0000000000000000, -0.0020187400000000 ] - [ 0.0002541700000000, 0.0000000000000000, -0.0009968300000000 ] - [ -0.0032666900000000, 0.0064237500000000, 0.0131148900000000 ] - [ 0.0009337000000000, 0.0004977200000000, 0.0017995500000000 ] - [ -0.0032666900000000, -0.0064237500000000, 0.0131148900000000 ] - [ 0.0009337000000000, -0.0004977200000000, 0.0017995500000000 ] - [ -0.0036563500000000, 0.0000000000000000, 0.0023003000000000 ] - [ -0.0107337300000000, 0.0000000000000000, 0.0124251300000000 ] - [ 0.0001271700000000, 0.0000000000000000, 0.0006831700000000 ] - [ 0.0002067000000000, 0.0000000000000000, 0.0013081000000000 ] - [ 0.0025698600000000, -0.0028508700000000, -0.0005244000000000 ] - [ -0.0085302300000000, -0.0050867900000000, -0.0032282100000000 ] - [ 0.0025698600000000, 0.0028508700000000, -0.0005244000000000 ] - [ -0.0085302300000000, 0.0050867900000000, -0.0032282100000000 ] - [ -0.0416013600000000, 0.0000000000000000, 0.1290093700000000 ] - [ 0.0000876200000000, 0.0000000000000000, 0.0011512700000000 ] - [ 0.0007820400000000, 0.0000000000000000, 0.0029550700000000 ] - [ -0.0003013700000000, 0.0000000000000000, 0.0005448600000000 ] - [ 0.0008080500000000, 0.0038537300000000, -0.0033595500000000 ] - [ -0.0011160600000000, 0.0024736500000000, -0.0026965100000000 ] - [ 0.0008080500000000, -0.0038537300000000, -0.0033595500000000 ] - [ -0.0011160600000000, -0.0024736500000000, -0.0026965100000000 ] - [ -0.0034791500000000, 0.0000000000000000, 0.0295029500000000 ] - [ -0.0000137700000000, 0.0000000000000000, 0.0017317000000000 ] - [ 0.0009503100000000, 0.0000000000000000, 0.0005550900000000 ] - [ 0.0002918700000000, 0.0000000000000000, 0.0007763700000000 ] - [ -0.0005499900000000, -0.0007080600000000, 0.0000316300000000 ] - [ 0.0003519300000000, 0.0004861000000000, -0.0040244100000000 ] - [ -0.0005499900000000, 0.0007080600000000, 0.0000316300000000 ] - [ 0.0003519300000000, -0.0004861000000000, -0.0040244100000000 ] - [ 0.0038317400000000, 0.0388885000000000, 0.0518722100000000 ] - [ -0.0007731400000000, 0.0001224200000000, -0.0002519300000000 ] - [ -0.0009364900000000, -0.0017790200000000, -0.0008409900000000 ] - [ -0.0004429100000000, -0.0000871200000000, -0.0001502500000000 ] - [ 0.0038317400000000, -0.0388885000000000, 0.0518722100000000 ] - [ -0.0007731400000000, -0.0001224200000000, -0.0002519300000000 ] - [ -0.0009364900000000, 0.0017790200000000, -0.0008409900000000 ] - [ -0.0004429100000000, 0.0000871200000000, -0.0001502500000000 ] - [ 0.0719434700000000, 0.0000000000000000, -0.2983861200000000 ] - [ 0.0000309400000000, 0.0000000000000000, -0.0011092000000000 ] - [ 0.0005974000000000, 0.0000000000000000, -0.0019922700000000 ] - [ 0.0001725700000000, 0.0000000000000000, -0.0004770100000000 ] - [ -0.0005803800000000, 0.0004837300000000, 0.0037504100000000 ] - [ 0.0011053900000000, -0.0004626800000000, 0.0026424400000000 ] - [ -0.0005803800000000, -0.0004837300000000, 0.0037504100000000 ] - [ 0.0011053900000000, 0.0004626800000000, 0.0026424400000000 ] - [ 0.0053968500000000, -0.0071983300000000, 0.0074233600000000 ] - [ -0.0031702600000000, -0.0052925300000000, 0.0031361000000000 ] - [ 0.0002794000000000, 0.0001995000000000, 0.0003750900000000 ] - [ 0.0001794000000000, 0.0007292000000000, 0.0005550800000000 ] - [ 0.0002794000000000, -0.0001995000000000, 0.0003750900000000 ] - [ 0.0001794000000000, -0.0007292000000000, 0.0005550800000000 ] - [ 0.0053968500000000, 0.0071983300000000, 0.0074233600000000 ] - [ -0.0031702600000000, 0.0052925300000000, 0.0031361000000000 ] - [ -0.0005127300000000, -0.0004190500000000, -0.0053780200000000 ] - [ 0.0011037100000000, 0.0002699900000000, -0.0035271100000000 ] - [ -0.0000609800000000, -0.0002925800000000, -0.0011051200000000 ] - [ -0.0003682200000000, -0.0001219200000000, -0.0012949700000000 ] - [ -0.0005127300000000, 0.0004190500000000, -0.0053780200000000 ] - [ 0.0011037100000000, -0.0002699900000000, -0.0035271100000000 ] - [ -0.0000609800000000, 0.0002925800000000, -0.0011051200000000 ] - [ -0.0003682200000000, 0.0001219200000000, -0.0012949700000000 ] - [ -0.0106360600000000, 0.0000000000000000, 0.0057661200000000 ] - [ 0.0014067100000000, 0.0000000000000000, -0.0001561400000000 ] - [ -0.0004740300000000, 0.0000000000000000, -0.0002174000000000 ] - [ 0.0001832400000000, 0.0000000000000000, -0.0001377000000000 ] - [ -0.0003645800000000, -0.0000309300000000, 0.0000639600000000 ] - [ -0.0018681000000000, -0.0063703700000000, 0.0025966600000000 ] - [ -0.0003645800000000, 0.0000309300000000, 0.0000639600000000 ] - [ -0.0018681000000000, 0.0063703700000000, 0.0025966600000000 ] - [ 0.0004945600000000, -0.0001612400000000, 0.0003460400000000 ] - [ 0.0007123200000000, -0.0007013800000000, 0.0017997100000000 ] - [ -0.0001680100000000, -0.0001339600000000, 0.0007229700000000 ] - [ 0.0016778400000000, 0.0007729700000000, 0.0053964600000000 ] - [ -0.0001680100000000, 0.0001339600000000, 0.0007229700000000 ] - [ 0.0016778400000000, -0.0007729700000000, 0.0053964600000000 ] - [ 0.0004945600000000, 0.0001612400000000, 0.0003460400000000 ] - [ 0.0007123200000000, 0.0007013800000000, 0.0017997100000000 ]- atom: 41 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ 0.0004074100000000, 0.0000000000000000, 0.0190081300000000 ] - [ -0.0012979300000000, 0.0000000000000000, 0.0029604100000000 ] - [ 0.0006517100000000, 0.0000000000000000, 0.0021368500000000 ] - [ -0.0002276300000000, 0.0000000000000000, 0.0011142200000000 ] - [ 0.0033525600000000, -0.0064296100000000, -0.0134799400000000 ] - [ -0.0008580000000000, -0.0004984300000000, -0.0021557000000000 ] - [ 0.0033525600000000, 0.0064296100000000, -0.0134799400000000 ] - [ -0.0008580000000000, 0.0004984300000000, -0.0021557000000000 ] - [ 0.0035598600000000, 0.0000000000000000, -0.0019743200000000 ] - [ 0.0112023800000000, 0.0000000000000000, -0.0122080600000000 ] - [ -0.0002180700000000, 0.0000000000000000, -0.0003466600000000 ] - [ -0.0002737500000000, 0.0000000000000000, -0.0009702000000000 ] - [ -0.0026112500000000, 0.0028521900000000, 0.0004298300000000 ] - [ 0.0084924200000000, 0.0050829100000000, 0.0031534300000000 ] - [ -0.0026112500000000, -0.0028521900000000, 0.0004298300000000 ] - [ 0.0084924200000000, -0.0050829100000000, 0.0031534300000000 ] - [ 0.0374527500000000, 0.0000000000000000, -0.1141725400000000 ] - [ -0.0003060800000000, 0.0000000000000000, -0.0006924700000000 ] - [ -0.0010010900000000, 0.0000000000000000, -0.0024744900000000 ] - [ 0.0000766500000000, 0.0000000000000000, -0.0000801600000000 ] - [ -0.0016498900000000, -0.0038573200000000, 0.0026541700000000 ] - [ 0.0002970600000000, -0.0024836800000000, 0.0020006500000000 ] - [ -0.0016498900000000, 0.0038573200000000, 0.0026541700000000 ] - [ 0.0002970600000000, 0.0024836800000000, 0.0020006500000000 ] - [ 0.0038375000000000, 0.0000000000000000, -0.0284980100000000 ] - [ 0.0008330100000000, 0.0000000000000000, -0.0010195900000000 ] - [ -0.0001226300000000, 0.0000000000000000, 0.0001573700000000 ] - [ 0.0005284600000000, 0.0000000000000000, -0.0000724300000000 ] - [ 0.0007726800000000, 0.0007093200000000, -0.0004980000000000 ] - [ -0.0001364900000000, -0.0005190900000000, 0.0035414200000000 ] - [ 0.0007726800000000, -0.0007093200000000, -0.0004980000000000 ] - [ -0.0001364900000000, 0.0005190900000000, 0.0035414200000000 ] - [ -0.0040299500000000, -0.0379689900000000, -0.0506828600000000 ] - [ 0.0005672900000000, 0.0001107900000000, 0.0003824600000000 ] - [ 0.0007193900000000, 0.0020086500000000, 0.0009570700000000 ] - [ 0.0002394000000000, 0.0003219400000000, 0.0002822000000000 ] - [ -0.0040299500000000, 0.0379689900000000, -0.0506828600000000 ] - [ 0.0005672900000000, -0.0001107900000000, 0.0003824600000000 ] - [ 0.0007193900000000, -0.0020086500000000, 0.0009570700000000 ] - [ 0.0002394000000000, -0.0003219400000000, 0.0002822000000000 ] - [ -0.0676337500000000, 0.0000000000000000, 0.2815180700000000 ] - [ 0.0003239000000000, 0.0000000000000000, 0.0008052800000000 ] - [ -0.0002630200000000, 0.0000000000000000, 0.0016822100000000 ] - [ 0.0001836900000000, 0.0000000000000000, 0.0001688300000000 ] - [ 0.0015535600000000, -0.0004795900000000, -0.0033583500000000 ] - [ -0.0001272100000000, 0.0004667400000000, -0.0022443000000000 ] - [ 0.0015535600000000, 0.0004795900000000, -0.0033583500000000 ] - [ -0.0001272100000000, -0.0004667400000000, -0.0022443000000000 ] - [ -0.0045702000000000, 0.0069128400000000, -0.0068363900000000 ] - [ 0.0040858500000000, 0.0049560300000000, -0.0025187300000000 ] - [ 0.0006254600000000, -0.0005650200000000, 0.0002721400000000 ] - [ 0.0007254200000000, -0.0010982600000000, 0.0000838400000000 ] - [ 0.0006254600000000, 0.0005650200000000, 0.0002721400000000 ] - [ 0.0007254200000000, 0.0010982600000000, 0.0000838400000000 ] - [ -0.0045702000000000, -0.0069128400000000, -0.0068363900000000 ] - [ 0.0040858500000000, -0.0049560300000000, -0.0025187300000000 ] - [ -0.0003161000000000, 0.0000952400000000, 0.0046833000000000 ] - [ -0.0020264200000000, -0.0006375700000000, 0.0029006400000000 ] - [ -0.0008240700000000, -0.0000775000000000, 0.0004596300000000 ] - [ -0.0005331400000000, -0.0002394600000000, 0.0006554800000000 ] - [ -0.0003161000000000, -0.0000952400000000, 0.0046833000000000 ] - [ -0.0020264200000000, 0.0006375700000000, 0.0029006400000000 ] - [ -0.0008240700000000, 0.0000775000000000, 0.0004596300000000 ] - [ -0.0005331400000000, 0.0002394600000000, 0.0006554800000000 ] - [ 0.0095466200000000, 0.0000000000000000, -0.0061208100000000 ] - [ -0.0023829400000000, 0.0000000000000000, -0.0002518100000000 ] - [ -0.0005061000000000, 0.0000000000000000, -0.0001914200000000 ] - [ -0.0011608200000000, 0.0000000000000000, -0.0002613800000000 ] - [ 0.0000129200000000, 0.0000335700000000, 0.0002481600000000 ] - [ 0.0015068200000000, 0.0064172600000000, -0.0022445500000000 ] - [ 0.0000129200000000, -0.0000335700000000, 0.0002481600000000 ] - [ 0.0015068200000000, -0.0064172600000000, -0.0022445500000000 ] - [ -0.0002891800000000, 0.0003976100000000, -0.0004785200000000 ] - [ -0.0005079100000000, 0.0009437200000000, -0.0019226300000000 ] - [ 0.0003767500000000, 0.0003649200000000, -0.0008538700000000 ] - [ -0.0014528200000000, -0.0005625900000000, -0.0055391000000000 ] - [ 0.0003767500000000, -0.0003649200000000, -0.0008538700000000 ] - [ -0.0014528200000000, 0.0005625900000000, -0.0055391000000000 ] - [ -0.0002891800000000, -0.0003976100000000, -0.0004785200000000 ] - [ -0.0005079100000000, -0.0009437200000000, -0.0019226300000000 ]- atom: 45 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ 0.0046316000000000, 0.0101315400000000, -0.0000077300000000 ] - [ -0.0037782200000000, -0.0020824500000000, 0.0006300100000000 ] - [ 0.0046316000000000, -0.0101315400000000, -0.0000077300000000 ] - [ -0.0037782200000000, 0.0020824500000000, 0.0006300100000000 ] - [ 0.0034697800000000, 0.0000000000000000, 0.0004506800000000 ] - [ -0.0048828500000000, 0.0000000000000000, -0.0007170000000000 ] - [ 0.0012544000000000, 0.0000000000000000, -0.0006437700000000 ] - [ -0.0009879100000000, 0.0000000000000000, -0.0007604800000000 ] - [ 0.0026719900000000, -0.0036878400000000, 0.0006610000000000 ] - [ -0.0020032800000000, 0.0008304500000000, -0.0018717400000000 ] - [ 0.0026719900000000, 0.0036878400000000, 0.0006610000000000 ] - [ -0.0020032800000000, -0.0008304500000000, -0.0018717400000000 ] - [ 0.0292823200000000, 0.0000000000000000, 0.0195339400000000 ] - [ -0.0059037300000000, 0.0000000000000000, 0.0031094300000000 ] - [ 0.0014457300000000, 0.0000000000000000, 0.0005612200000000 ] - [ -0.0016299200000000, 0.0000000000000000, 0.0007905200000000 ] - [ 0.0018279500000000, 0.0024833900000000, 0.0015234900000000 ] - [ -0.0004727200000000, -0.0026863200000000, -0.0010975500000000 ] - [ 0.0018279500000000, -0.0024833900000000, 0.0015234900000000 ] - [ -0.0004727200000000, 0.0026863200000000, -0.0010975500000000 ] - [ 0.1041990300000000, 0.0000000000000000, -0.0527328400000000 ] - [ -0.0020739500000000, 0.0000000000000000, -0.0002119400000000 ] - [ 0.0003203700000000, 0.0000000000000000, -0.0014385200000000 ] - [ -0.0010649800000000, 0.0000000000000000, -0.0001198100000000 ] - [ 0.0014165600000000, -0.0006956400000000, 0.0004473200000000 ] - [ -0.0003743100000000, 0.0000411100000000, 0.0006364000000000 ] - [ 0.0014165600000000, 0.0006956400000000, 0.0004473200000000 ] - [ -0.0003743100000000, -0.0000411100000000, 0.0006364000000000 ] - [ 0.0050310700000000, 0.0000000000000000, -0.0274541000000000 ] - [ -0.0034967100000000, 0.0000000000000000, -0.0044845700000000 ] - [ 0.0010673900000000, 0.0000000000000000, 0.0002414700000000 ] - [ -0.0001316300000000, 0.0000000000000000, -0.0013417200000000 ] - [ 0.0006273700000000, -0.0028855100000000, -0.0045400500000000 ] - [ 0.0038843800000000, 0.0042402900000000, 0.0013042100000000 ] - [ -0.0003902600000000, 0.0007353600000000, -0.0005911700000000 ] - [ -0.0000991200000000, -0.0009013100000000, 0.0000262700000000 ] - [ -0.0003902600000000, -0.0007353600000000, -0.0005911700000000 ] - [ -0.0000991200000000, 0.0009013100000000, 0.0000262700000000 ] - [ 0.0006273700000000, 0.0028855100000000, -0.0045400500000000 ] - [ 0.0038843800000000, -0.0042402900000000, 0.0013042100000000 ] - [ -0.0003746100000000, -0.0004723800000000, -0.0012236500000000 ] - [ 0.0004559900000000, 0.0009911600000000, 0.0004552000000000 ] - [ -0.0003746100000000, 0.0004723800000000, -0.0012236500000000 ] - [ 0.0004559900000000, -0.0009911600000000, 0.0004552000000000 ] - [ -0.1363947400000000, 0.0000000000000000, 0.0511951900000000 ] - [ 0.0024781300000000, 0.0000000000000000, 0.0001448500000000 ] - [ -0.0018811500000000, 0.0000000000000000, 0.0000845400000000 ] - [ 0.0012468000000000, 0.0000000000000000, 0.0001017300000000 ] - [ -0.0173420000000000, -0.0014535300000000, 0.0092970800000000 ] - [ 0.0025648800000000, -0.0000984500000000, 0.0008142900000000 ] - [ -0.0007330900000000, -0.0001429700000000, 0.0014652900000000 ] - [ 0.0014057700000000, -0.0003454400000000, 0.0002854800000000 ] - [ -0.0173420000000000, 0.0014535300000000, 0.0092970800000000 ] - [ 0.0025648800000000, 0.0000984500000000, 0.0008142900000000 ] - [ -0.0007330900000000, 0.0001429700000000, 0.0014652900000000 ] - [ 0.0014057700000000, 0.0003454400000000, 0.0002854800000000 ] - [ -0.0013294200000000, 0.0005146300000000, -0.0000902200000000 ] - [ 0.0006183400000000, 0.0000100500000000, -0.0000250300000000 ] - [ -0.0028645500000000, -0.0020904500000000, 0.0010577600000000 ] - [ 0.0010870600000000, -0.0005013300000000, -0.0005515400000000 ] - [ -0.0028645500000000, 0.0020904500000000, 0.0010577600000000 ] - [ 0.0010870600000000, 0.0005013300000000, -0.0005515400000000 ] - [ -0.0013294200000000, -0.0005146300000000, -0.0000902200000000 ] - [ 0.0006183400000000, -0.0000100500000000, -0.0000250300000000 ] - [ -0.0035934200000000, 0.0028665700000000, 0.0002780400000000 ] - [ 0.0007490800000000, -0.0000950200000000, -0.0003744100000000 ] - [ -0.0035934200000000, -0.0028665700000000, 0.0002780400000000 ] - [ 0.0007490800000000, 0.0000950200000000, -0.0003744100000000 ] - [ 0.0099422900000000, 0.0000000000000000, -0.0099441200000000 ] - [ -0.0001024600000000, 0.0000000000000000, 0.0020534200000000 ] - [ -0.0004639300000000, 0.0000000000000000, 0.0001708100000000 ] - [ -0.0000894300000000, 0.0000000000000000, 0.0008254300000000 ] - [ 0.0027133100000000, -0.0004518500000000, -0.0019940000000000 ] - [ 0.0070188700000000, 0.0030834900000000, 0.0032905400000000 ] - [ -0.0004904900000000, 0.0008767800000000, -0.0001912900000000 ] - [ 0.0018553800000000, -0.0009315000000000, 0.0006787900000000 ] - [ 0.0027133100000000, 0.0004518500000000, -0.0019940000000000 ] - [ 0.0070188700000000, -0.0030834900000000, 0.0032905400000000 ] - [ -0.0004904900000000, -0.0008767800000000, -0.0001912900000000 ] - [ 0.0018553800000000, 0.0009315000000000, 0.0006787900000000 ]- atom: 45 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ -0.0044683700000000, -0.0102734000000000, 0.0001050600000000 ] - [ 0.0038175500000000, 0.0021052700000000, -0.0005207400000000 ] - [ -0.0044683700000000, 0.0102734000000000, 0.0001050600000000 ] - [ 0.0038175500000000, -0.0021052700000000, -0.0005207400000000 ] - [ -0.0033534300000000, 0.0000000000000000, -0.0006907200000000 ] - [ 0.0049643000000000, 0.0000000000000000, 0.0003865100000000 ] - [ -0.0011662700000000, 0.0000000000000000, 0.0003047200000000 ] - [ 0.0010646300000000, 0.0000000000000000, 0.0004174600000000 ] - [ -0.0028167100000000, 0.0036690500000000, -0.0002897700000000 ] - [ 0.0019349700000000, -0.0008212600000000, 0.0022112200000000 ] - [ -0.0028167100000000, -0.0036690500000000, -0.0002897700000000 ] - [ 0.0019349700000000, 0.0008212600000000, 0.0022112200000000 ] - [ -0.0302848700000000, 0.0000000000000000, -0.0207193400000000 ] - [ 0.0058686800000000, 0.0000000000000000, -0.0032134900000000 ] - [ -0.0014931700000000, 0.0000000000000000, -0.0006769500000000 ] - [ 0.0016050000000000, 0.0000000000000000, -0.0009076000000000 ] - [ -0.0020514100000000, -0.0024740200000000, -0.0010449800000000 ] - [ 0.0002555600000000, 0.0027100200000000, 0.0015721900000000 ] - [ -0.0020514100000000, 0.0024740200000000, -0.0010449800000000 ] - [ 0.0002555600000000, -0.0027100200000000, 0.0015721900000000 ] - [ -0.1047580300000000, 0.0000000000000000, 0.0535814700000000 ] - [ 0.0012543400000000, 0.0000000000000000, -0.0004889800000000 ] - [ -0.0011440800000000, 0.0000000000000000, 0.0007218100000000 ] - [ 0.0002478600000000, 0.0000000000000000, -0.0005804500000000 ] - [ -0.0005807600000000, 0.0007183300000000, 0.0002319700000000 ] - [ 0.0011972500000000, -0.0000395000000000, 0.0000645900000000 ] - [ -0.0005807600000000, -0.0007183300000000, 0.0002319700000000 ] - [ 0.0011972500000000, 0.0000395000000000, 0.0000645900000000 ] - [ -0.0053582800000000, 0.0000000000000000, 0.0273754400000000 ] - [ 0.0037029900000000, 0.0000000000000000, 0.0039924900000000 ] - [ -0.0008499900000000, 0.0000000000000000, -0.0007078000000000 ] - [ 0.0003467100000000, 0.0000000000000000, 0.0008813000000000 ] - [ -0.0007991600000000, 0.0030865200000000, 0.0046224300000000 ] - [ -0.0041260700000000, -0.0040348300000000, -0.0011797100000000 ] - [ 0.0001827900000000, -0.0004992400000000, 0.0007254400000000 ] - [ -0.0001037800000000, 0.0011436600000000, 0.0001055700000000 ] - [ 0.0001827900000000, 0.0004992400000000, 0.0007254400000000 ] - [ -0.0001037800000000, -0.0011436600000000, 0.0001055700000000 ] - [ -0.0007991600000000, -0.0030865200000000, 0.0046224300000000 ] - [ -0.0041260700000000, 0.0040348300000000, -0.0011797100000000 ] - [ 0.0007161800000000, 0.0004755100000000, 0.0009030500000000 ] - [ -0.0000956700000000, -0.0009983500000000, -0.0007793300000000 ] - [ 0.0007161800000000, -0.0004755100000000, 0.0009030500000000 ] - [ -0.0000956700000000, 0.0009983500000000, -0.0007793300000000 ] - [ 0.1383284500000000, 0.0000000000000000, -0.0511528200000000 ] - [ -0.0015021700000000, 0.0000000000000000, 0.0002568700000000 ] - [ 0.0028536500000000, 0.0000000000000000, 0.0003216900000000 ] - [ -0.0002706100000000, 0.0000000000000000, 0.0002985900000000 ] - [ 0.0182721100000000, 0.0012464800000000, -0.0090794600000000 ] - [ -0.0016629600000000, -0.0002660400000000, -0.0001753000000000 ] - [ 0.0016346900000000, -0.0002313500000000, -0.0008273900000000 ] - [ -0.0005067600000000, -0.0000143200000000, 0.0003500900000000 ] - [ 0.0182721100000000, -0.0012464800000000, -0.0090794600000000 ] - [ -0.0016629600000000, 0.0002660400000000, -0.0001753000000000 ] - [ 0.0016346900000000, 0.0002313500000000, -0.0008273900000000 ] - [ -0.0005067600000000, 0.0000143200000000, 0.0003500900000000 ] - [ 0.0004262200000000, -0.0008785600000000, -0.0005378900000000 ] - [ -0.0015234600000000, -0.0003773700000000, -0.0006107700000000 ] - [ 0.0019825500000000, 0.0017579500000000, -0.0017331100000000 ] - [ -0.0019907200000000, 0.0001402700000000, -0.0000859500000000 ] - [ 0.0019825500000000, -0.0017579500000000, -0.0017331100000000 ] - [ -0.0019907200000000, -0.0001402700000000, -0.0000859500000000 ] - [ 0.0004262200000000, 0.0008785600000000, -0.0005378900000000 ] - [ -0.0015234600000000, 0.0003773700000000, -0.0006107700000000 ] - [ 0.0026288700000000, -0.0028509600000000, -0.0006396300000000 ] - [ -0.0017297900000000, 0.0000916000000000, -0.0000256200000000 ] - [ 0.0026288700000000, 0.0028509600000000, -0.0006396300000000 ] - [ -0.0017297900000000, -0.0000916000000000, -0.0000256200000000 ] - [ -0.0103182600000000, 0.0000000000000000, 0.0102850800000000 ] - [ -0.0002666900000000, 0.0000000000000000, -0.0017351500000000 ] - [ 0.0001171800000000, 0.0000000000000000, 0.0001375600000000 ] - [ -0.0002671800000000, 0.0000000000000000, -0.0005175600000000 ] - [ -0.0025736800000000, 0.0006833400000000, 0.0019888800000000 ] - [ -0.0067268000000000, -0.0027916800000000, -0.0033812700000000 ] - [ 0.0007064300000000, -0.0006467900000000, 0.0000630200000000 ] - [ -0.0016594500000000, 0.0011756700000000, -0.0008176300000000 ] - [ -0.0025736800000000, -0.0006833400000000, 0.0019888800000000 ] - [ -0.0067268000000000, 0.0027916800000000, -0.0033812700000000 ] - [ 0.0007064300000000, 0.0006467900000000, 0.0000630200000000 ] - [ -0.0016594500000000, -0.0011756700000000, -0.0008176300000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0086669600000000, -0.0088605800000000, 0.0004434000000000 ] - [ -0.0010462300000000, -0.0005072800000000, -0.0001506000000000 ] - [ -0.0084731500000000, -0.0082670400000000, -0.0002858100000000 ] - [ 0.0010637100000000, -0.0004874400000000, 0.0002681000000000 ] - [ 0.0000595600000000, 0.0082977700000000, -0.0001356800000000 ] - [ 0.0000210900000000, 0.0010031900000000, -0.0001699600000000 ] - [ 0.0000437300000000, -0.0037013200000000, -0.0001749600000000 ] - [ 0.0000369700000000, -0.0009882700000000, -0.0001764400000000 ] - [ -0.0042697700000000, -0.0024643600000000, 0.0016047700000000 ] - [ 0.0013511600000000, -0.0001417700000000, 0.0009344300000000 ] - [ 0.0041784400000000, -0.0024037300000000, -0.0012387100000000 ] - [ -0.0014405800000000, -0.0001227700000000, -0.0006009600000000 ] - [ 0.0000475100000000, 0.0122654200000000, -0.0000168800000000 ] - [ -0.0000253000000000, 0.0028228800000000, -0.0000567700000000 ] - [ -0.0000036600000000, -0.0053633100000000, -0.0000526600000000 ] - [ -0.0000282900000000, -0.0022999300000000, -0.0000466200000000 ] - [ 0.0001064700000000, -0.0007001900000000, -0.0000892600000000 ] - [ -0.0005513500000000, 0.0001559200000000, 0.0007449900000000 ] - [ -0.0003261300000000, -0.0006897600000000, 0.0005681900000000 ] - [ 0.0003278400000000, 0.0001745900000000, -0.0002830100000000 ] - [ -0.0001111300000000, 0.0729959100000000, -0.0007316000000000 ] - [ -0.0004131500000000, 0.0003905700000000, -0.0003492000000000 ] - [ -0.0004042700000000, -0.0032934000000000, -0.0003645600000000 ] - [ -0.0004167800000000, 0.0000257200000000, -0.0003480800000000 ] - [ 0.0017667000000000, 0.0006368500000000, -0.0051551300000000 ] - [ 0.0004675600000000, -0.0000727000000000, 0.0000506000000000 ] - [ -0.0009502300000000, 0.0006622700000000, 0.0058820000000000 ] - [ 0.0003508900000000, -0.0000682300000000, 0.0006514200000000 ] - [ 0.0000818900000000, 0.0036038100000000, -0.0003653000000000 ] - [ 0.0001186800000000, 0.0051850400000000, -0.0002362700000000 ] - [ 0.0001150200000000, -0.0014739900000000, -0.0002323800000000 ] - [ 0.0001171000000000, -0.0046876600000000, -0.0002442700000000 ] - [ -0.0017784300000000, -0.0004979200000000, 0.0033903700000000 ] - [ -0.0003554700000000, -0.0010499300000000, 0.0001159200000000 ] - [ 0.0007353400000000, 0.0015765200000000, -0.0010715000000000 ] - [ -0.0002987600000000, 0.0005164300000000, 0.0000276900000000 ] - [ -0.0009436900000000, 0.0013461200000000, 0.0011853800000000 ] - [ 0.0000862500000000, 0.0002928200000000, 0.0001006000000000 ] - [ 0.0015796400000000, -0.0007349400000000, -0.0032713300000000 ] - [ 0.0001660300000000, -0.0013034500000000, 0.0000158700000000 ] - [ -0.0007735500000000, 0.0003932600000000, 0.0003241800000000 ] - [ 0.0008965700000000, -0.0000449100000000, -0.0006236400000000 ] - [ 0.0011227900000000, 0.0003838400000000, -0.0006443600000000 ] - [ -0.0005381800000000, -0.0000536200000000, 0.0003095100000000 ] - [ -0.0000506300000000, -0.0970231800000000, 0.0002801800000000 ] - [ 0.0004922400000000, -0.0005138700000000, 0.0002004500000000 ] - [ 0.0004698400000000, 0.0049547000000000, 0.0002018900000000 ] - [ 0.0004933300000000, 0.0004381200000000, 0.0001994300000000 ] - [ 0.0068008300000000, 0.0044031600000000, -0.0466284600000000 ] - [ 0.0006617300000000, -0.0009128100000000, 0.0002781600000000 ] - [ -0.0002443000000000, 0.0029167800000000, 0.0012365000000000 ] - [ 0.0002949100000000, 0.0005195500000000, 0.0002644700000000 ] - [ -0.0058610200000000, 0.0046382100000000, 0.0476445100000000 ] - [ 0.0002484500000000, -0.0005537900000000, 0.0003601800000000 ] - [ 0.0011296600000000, 0.0032858500000000, -0.0005757300000000 ] - [ 0.0006174500000000, 0.0008879700000000, 0.0003734600000000 ] - [ -0.0004434300000000, 0.0019138000000000, 0.0018459600000000 ] - [ -0.0006831200000000, 0.0001311500000000, -0.0004278200000000 ] - [ -0.0008193500000000, -0.0016979100000000, 0.0000025900000000 ] - [ -0.0002197600000000, -0.0005146500000000, -0.0002439900000000 ] - [ -0.0000968400000000, -0.0013189500000000, -0.0006499200000000 ] - [ -0.0006733100000000, -0.0001429500000000, -0.0003931000000000 ] - [ -0.0004626000000000, 0.0022763300000000, -0.0024995100000000 ] - [ -0.0002120600000000, 0.0004877100000000, -0.0002077000000000 ] - [ 0.0023415900000000, 0.0077768500000000, 0.0083099600000000 ] - [ -0.0005790200000000, -0.0000006800000000, -0.0000199400000000 ] - [ -0.0033681400000000, 0.0078334400000000, -0.0088304000000000 ] - [ -0.0003921100000000, -0.0000047800000000, -0.0003814800000000 ] - [ -0.0001118500000000, -0.0025208600000000, 0.0001058800000000 ] - [ -0.0001796300000000, -0.0013140300000000, 0.0001546100000000 ] - [ -0.0001784000000000, 0.0014438300000000, 0.0001563100000000 ] - [ -0.0001762400000000, 0.0010288900000000, 0.0001624000000000 ] - [ -0.0026201800000000, -0.0033092000000000, 0.0033151900000000 ] - [ 0.0045368300000000, -0.0021842200000000, 0.0016186500000000 ] - [ 0.0001393200000000, 0.0015090900000000, -0.0001253700000000 ] - [ -0.0034944800000000, 0.0039862400000000, -0.0019310900000000 ] - [ 0.0027798900000000, -0.0035347500000000, -0.0033909000000000 ] - [ -0.0043234900000000, -0.0023893100000000, -0.0017371800000000 ] - [ 0.0000622800000000, 0.0012689100000000, -0.0000016500000000 ] - [ 0.0037618400000000, 0.0037849700000000, 0.0018319600000000 ]- atom: 45 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ 0.0017368600000000, -0.0022608100000000, 0.0119184300000000 ] - [ 0.0001739800000000, -0.0000642000000000, 0.0018392300000000 ] - [ 0.0017368600000000, 0.0022608100000000, 0.0119184300000000 ] - [ 0.0001739800000000, 0.0000642000000000, 0.0018392300000000 ] - [ -0.0050774800000000, 0.0000000000000000, -0.0160053600000000 ] - [ 0.0016824200000000, 0.0000000000000000, -0.0038791700000000 ] - [ 0.0001317900000000, 0.0000000000000000, -0.0020661300000000 ] - [ 0.0004995200000000, 0.0000000000000000, -0.0012195600000000 ] - [ 0.0061829000000000, 0.0059890100000000, -0.0042955200000000 ] - [ -0.0010638900000000, 0.0007813600000000, -0.0004554100000000 ] - [ 0.0061829000000000, -0.0059890100000000, -0.0042955200000000 ] - [ -0.0010638900000000, -0.0007813600000000, -0.0004554100000000 ] - [ 0.0126126900000000, 0.0000000000000000, 0.0153378900000000 ] - [ 0.0030958200000000, 0.0000000000000000, 0.0008390300000000 ] - [ -0.0009366000000000, 0.0000000000000000, 0.0006399700000000 ] - [ 0.0000257800000000, 0.0000000000000000, 0.0003259400000000 ] - [ -0.0004803700000000, -0.0030229100000000, -0.0026890100000000 ] - [ 0.0003910300000000, -0.0023409500000000, -0.0028667000000000 ] - [ -0.0004803700000000, 0.0030229100000000, -0.0026890100000000 ] - [ 0.0003910300000000, 0.0023409500000000, -0.0028667000000000 ] - [ -0.0626177400000000, 0.0000000000000000, 0.1835448800000000 ] - [ -0.0005472000000000, 0.0000000000000000, 0.0002645500000000 ] - [ -0.0001346000000000, 0.0000000000000000, 0.0020870200000000 ] - [ -0.0003662800000000, 0.0000000000000000, -0.0002251100000000 ] - [ 0.0005688400000000, -0.0003513200000000, -0.0046111600000000 ] - [ -0.0000952000000000, 0.0003291600000000, 0.0005437000000000 ] - [ 0.0005688400000000, 0.0003513200000000, -0.0046111600000000 ] - [ -0.0000952000000000, -0.0003291600000000, 0.0005437000000000 ] - [ -0.0012457100000000, 0.0000000000000000, 0.0217179300000000 ] - [ -0.0011768800000000, 0.0000000000000000, 0.0005843500000000 ] - [ 0.0004302500000000, 0.0000000000000000, 0.0002585100000000 ] - [ -0.0001611700000000, 0.0000000000000000, -0.0000591400000000 ] - [ -0.0038147900000000, 0.0044192000000000, 0.0068183600000000 ] - [ 0.0042354800000000, 0.0055282000000000, 0.0025158400000000 ] - [ -0.0002522700000000, -0.0004220300000000, 0.0000105000000000 ] - [ 0.0002127400000000, -0.0004983300000000, 0.0003747300000000 ] - [ -0.0002522700000000, 0.0004220300000000, 0.0000105000000000 ] - [ 0.0002127400000000, 0.0004983300000000, 0.0003747300000000 ] - [ -0.0038147900000000, -0.0044192000000000, 0.0068183600000000 ] - [ 0.0042354800000000, -0.0055282000000000, 0.0025158400000000 ] - [ 0.0007064200000000, -0.0003469100000000, 0.0034030800000000 ] - [ -0.0012012200000000, 0.0000950400000000, 0.0022953700000000 ] - [ 0.0007064200000000, 0.0003469100000000, 0.0034030800000000 ] - [ -0.0012012200000000, -0.0000950400000000, 0.0022953700000000 ] - [ 0.0553062600000000, 0.0000000000000000, -0.3611034600000000 ] - [ 0.0004343800000000, 0.0000000000000000, -0.0007038800000000 ] - [ 0.0003796900000000, 0.0000000000000000, -0.0015837200000000 ] - [ 0.0003900200000000, 0.0000000000000000, -0.0000701900000000 ] - [ -0.0031041900000000, -0.0389540400000000, 0.0597519800000000 ] - [ 0.0004589400000000, -0.0002753900000000, 0.0001545500000000 ] - [ 0.0008578200000000, 0.0012621100000000, -0.0003884400000000 ] - [ 0.0005143300000000, -0.0001130500000000, 0.0002594600000000 ] - [ -0.0031041900000000, 0.0389540400000000, 0.0597519800000000 ] - [ 0.0004589400000000, 0.0002753900000000, 0.0001545500000000 ] - [ 0.0008578200000000, -0.0012621100000000, -0.0003884400000000 ] - [ 0.0005143300000000, 0.0001130500000000, 0.0002594600000000 ] - [ 0.0001125200000000, 0.0005465200000000, 0.0023617700000000 ] - [ 0.0000692600000000, 0.0000542500000000, 0.0000819300000000 ] - [ -0.0017891600000000, -0.0009129500000000, 0.0061024500000000 ] - [ -0.0006348800000000, 0.0000988700000000, 0.0003598700000000 ] - [ -0.0017891600000000, 0.0009129500000000, 0.0061024500000000 ] - [ -0.0006348800000000, -0.0000988700000000, 0.0003598700000000 ] - [ 0.0001125200000000, -0.0005465200000000, 0.0023617700000000 ] - [ 0.0000692600000000, -0.0000542500000000, 0.0000819300000000 ] - [ -0.0000398600000000, 0.0085498700000000, 0.0031975800000000 ] - [ -0.0006634200000000, 0.0001803300000000, -0.0003854800000000 ] - [ -0.0000398600000000, -0.0085498700000000, 0.0031975800000000 ] - [ -0.0006634200000000, -0.0001803300000000, -0.0003854800000000 ] - [ -0.0105290100000000, 0.0000000000000000, 0.0061271000000000 ] - [ 0.0014851100000000, 0.0000000000000000, 0.0001924300000000 ] - [ -0.0006192600000000, 0.0000000000000000, 0.0001424800000000 ] - [ -0.0000319200000000, 0.0000000000000000, 0.0002132600000000 ] - [ -0.0007416300000000, 0.0004023100000000, -0.0058401100000000 ] - [ 0.0014713700000000, 0.0005870200000000, -0.0017106900000000 ] - [ -0.0002624700000000, 0.0000509800000000, -0.0010388800000000 ] - [ -0.0000640700000000, 0.0001419600000000, -0.0003872500000000 ] - [ -0.0007416300000000, -0.0004023100000000, -0.0058401100000000 ] - [ 0.0014713700000000, -0.0005870200000000, -0.0017106900000000 ] - [ -0.0002624700000000, -0.0000509800000000, -0.0010388800000000 ] - [ -0.0000640700000000, -0.0001419600000000, -0.0003872500000000 ]- atom: 45 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ -0.0016841200000000, 0.0021347300000000, -0.0117980100000000 ] - [ -0.0001275700000000, 0.0000656600000000, -0.0017374400000000 ] - [ -0.0016841200000000, -0.0021347300000000, -0.0117980100000000 ] - [ -0.0001275700000000, -0.0000656600000000, -0.0017374400000000 ] - [ 0.0050893100000000, 0.0000000000000000, 0.0156209000000000 ] - [ -0.0015701400000000, 0.0000000000000000, 0.0035494700000000 ] - [ -0.0000571500000000, 0.0000000000000000, 0.0017207900000000 ] - [ -0.0004068600000000, 0.0000000000000000, 0.0008770100000000 ] - [ -0.0062345900000000, -0.0059531100000000, 0.0046283600000000 ] - [ 0.0009872300000000, -0.0007843700000000, 0.0008299200000000 ] - [ -0.0062345900000000, 0.0059531100000000, 0.0046283600000000 ] - [ 0.0009872300000000, 0.0007843700000000, 0.0008299200000000 ] - [ -0.0136345600000000, 0.0000000000000000, -0.0159916000000000 ] - [ -0.0030983600000000, 0.0000000000000000, -0.0009901200000000 ] - [ 0.0008873700000000, 0.0000000000000000, -0.0007630600000000 ] - [ -0.0000485700000000, 0.0000000000000000, -0.0004550100000000 ] - [ 0.0002569800000000, 0.0030251400000000, 0.0031397700000000 ] - [ -0.0006161500000000, 0.0023599300000000, 0.0033332600000000 ] - [ 0.0002569800000000, -0.0030251400000000, 0.0031397700000000 ] - [ -0.0006161500000000, -0.0023599300000000, 0.0033332600000000 ] - [ 0.0556572600000000, 0.0000000000000000, -0.1683988700000000 ] - [ -0.0002632500000000, 0.0000000000000000, -0.0009658700000000 ] - [ -0.0006928400000000, 0.0000000000000000, -0.0027607800000000 ] - [ -0.0004466500000000, 0.0000000000000000, -0.0004768000000000 ] - [ 0.0002582200000000, 0.0003812300000000, 0.0052833600000000 ] - [ 0.0009227300000000, -0.0003290200000000, 0.0001519100000000 ] - [ 0.0002582200000000, -0.0003812300000000, 0.0052833600000000 ] - [ 0.0009227300000000, 0.0003290200000000, 0.0001519100000000 ] - [ 0.0010708700000000, 0.0000000000000000, -0.0220099500000000 ] - [ 0.0014223600000000, 0.0000000000000000, -0.0010022600000000 ] - [ -0.0002128400000000, 0.0000000000000000, -0.0007185800000000 ] - [ 0.0003786100000000, 0.0000000000000000, -0.0003842100000000 ] - [ 0.0036868200000000, -0.0042326400000000, -0.0067148200000000 ] - [ -0.0044798900000000, -0.0053440600000000, -0.0024037000000000 ] - [ 0.0000477800000000, 0.0006617700000000, 0.0001370100000000 ] - [ -0.0004192900000000, 0.0007408400000000, -0.0002402800000000 ] - [ 0.0000477800000000, -0.0006617700000000, 0.0001370100000000 ] - [ -0.0004192900000000, -0.0007408400000000, -0.0002402800000000 ] - [ 0.0036868200000000, 0.0042326400000000, -0.0067148200000000 ] - [ -0.0044798900000000, 0.0053440600000000, -0.0024037000000000 ] - [ -0.0003375900000000, 0.0003347000000000, -0.0036969500000000 ] - [ 0.0015456200000000, -0.0001009400000000, -0.0026008700000000 ] - [ -0.0003375900000000, -0.0003347000000000, -0.0036969500000000 ] - [ 0.0015456200000000, 0.0001009400000000, -0.0026008700000000 ] - [ -0.0468185800000000, 0.0000000000000000, 0.3435430600000000 ] - [ 0.0005346700000000, 0.0000000000000000, 0.0011071200000000 ] - [ 0.0006276700000000, 0.0000000000000000, 0.0019745500000000 ] - [ 0.0005829800000000, 0.0000000000000000, 0.0004712100000000 ] - [ 0.0039450300000000, 0.0376743300000000, -0.0577938800000000 ] - [ 0.0004317800000000, -0.0000872500000000, 0.0004738600000000 ] - [ 0.0000562600000000, -0.0016184900000000, 0.0010028600000000 ] - [ 0.0003788600000000, -0.0002478400000000, 0.0003730800000000 ] - [ 0.0039450300000000, -0.0376743300000000, -0.0577938800000000 ] - [ 0.0004317800000000, 0.0000872500000000, 0.0004738600000000 ] - [ 0.0000562600000000, 0.0016184900000000, 0.0010028600000000 ] - [ 0.0003788600000000, 0.0002478400000000, 0.0003730800000000 ] - [ -0.0010098900000000, -0.0009140600000000, -0.0029842100000000 ] - [ -0.0009789900000000, -0.0004195200000000, -0.0007186500000000 ] - [ 0.0008906700000000, 0.0005648700000000, -0.0067337500000000 ] - [ -0.0002752400000000, -0.0004594800000000, -0.0009943100000000 ] - [ 0.0008906700000000, -0.0005648700000000, -0.0067337500000000 ] - [ -0.0002752400000000, 0.0004594800000000, -0.0009943100000000 ] - [ -0.0010098900000000, 0.0009140600000000, -0.0029842100000000 ] - [ -0.0009789900000000, 0.0004195200000000, -0.0007186500000000 ] - [ -0.0009384100000000, -0.0086052600000000, -0.0035509000000000 ] - [ -0.0003213900000000, -0.0001807900000000, -0.0000080600000000 ] - [ -0.0009384100000000, 0.0086052600000000, -0.0035509000000000 ] - [ -0.0003213900000000, 0.0001807900000000, -0.0000080600000000 ] - [ 0.0100821700000000, 0.0000000000000000, -0.0057629500000000 ] - [ -0.0018289000000000, 0.0000000000000000, 0.0000922600000000 ] - [ 0.0002689600000000, 0.0000000000000000, 0.0001630600000000 ] - [ -0.0003171000000000, 0.0000000000000000, 0.0000835200000000 ] - [ 0.0010094100000000, -0.0001900600000000, 0.0056728600000000 ] - [ -0.0013134500000000, -0.0003698600000000, 0.0015460200000000 ] - [ 0.0004699500000000, 0.0001797100000000, 0.0009014700000000 ] - [ 0.0002460200000000, 0.0001089800000000, 0.0002406400000000 ] - [ 0.0010094100000000, 0.0001900600000000, 0.0056728600000000 ] - [ -0.0013134500000000, 0.0003698600000000, 0.0015460200000000 ] - [ 0.0004699500000000, -0.0001797100000000, 0.0009014700000000 ] - [ 0.0002460200000000, -0.0001089800000000, 0.0002406400000000 ]- atom: 49 displacement: [ 0.0099999989355329, 0.0000000000000000, 0.0000046140372839 ] forces: - [ 0.0094124400000000, 0.0018708000000000, 0.0000088100000000 ] - [ -0.0045138900000000, -0.0011350900000000, -0.0008950000000000 ] - [ 0.0024844200000000, -0.0000204000000000, -0.0005421100000000 ] - [ -0.0038541000000000, 0.0015087700000000, -0.0009495100000000 ] - [ 0.0098769400000000, -0.0006167500000000, -0.0022654800000000 ] - [ -0.0046193200000000, 0.0009851900000000, 0.0011091400000000 ] - [ 0.0022513100000000, 0.0012010500000000, 0.0004366600000000 ] - [ -0.0022184200000000, -0.0008001000000000, 0.0002506100000000 ] - [ 0.0272410500000000, 0.0114182600000000, -0.0063656200000000 ] - [ -0.0054184000000000, 0.0026082400000000, -0.0012220900000000 ] - [ 0.0028448500000000, 0.0023705300000000, 0.0026960500000000 ] - [ -0.0019066200000000, -0.0017715200000000, 0.0000895700000000 ] - [ 0.0023810900000000, 0.0002802000000000, -0.0040498500000000 ] - [ -0.0028989000000000, -0.0009309400000000, 0.0012321600000000 ] - [ 0.0014352300000000, -0.0002162400000000, -0.0004558800000000 ] - [ -0.0020533500000000, 0.0008490300000000, -0.0000885200000000 ] - [ 0.0022032100000000, -0.0006118600000000, -0.0016638700000000 ] - [ -0.0004940500000000, -0.0004713200000000, 0.0028426000000000 ] - [ 0.0006828300000000, -0.0017898900000000, 0.0004784300000000 ] - [ -0.0006471200000000, 0.0003172100000000, 0.0004221300000000 ] - [ 0.1004079300000000, -0.0341632800000000, 0.0166930000000000 ] - [ -0.0021779900000000, 0.0000507300000000, -0.0003678100000000 ] - [ 0.0001211000000000, -0.0000847000000000, -0.0004209100000000 ] - [ -0.0009261000000000, -0.0000054400000000, -0.0001675600000000 ] - [ 0.0018885200000000, -0.0001301800000000, 0.0016648600000000 ] - [ -0.0003846800000000, 0.0000392100000000, 0.0000491600000000 ] - [ 0.0008171600000000, -0.0006984100000000, -0.0000609500000000 ] - [ 0.0001663800000000, -0.0002226700000000, 0.0000418000000000 ] - [ 0.0072839500000000, -0.0238001300000000, 0.0143522000000000 ] - [ -0.0034990500000000, -0.0047087100000000, 0.0007844400000000 ] - [ 0.0013287300000000, -0.0008930500000000, -0.0009585700000000 ] - [ -0.0004528600000000, 0.0011365800000000, -0.0006304300000000 ] - [ -0.0003552600000000, 0.0003230000000000, 0.0002752000000000 ] - [ 0.0002040300000000, -0.0000659900000000, -0.0002218100000000 ] - [ -0.0002854700000000, 0.0005785700000000, 0.0001929000000000 ] - [ 0.0000892600000000, 0.0000333100000000, 0.0001637700000000 ] - [ 0.0003020400000000, -0.0023783100000000, -0.0016928300000000 ] - [ 0.0000194500000000, 0.0003277000000000, -0.0004122600000000 ] - [ 0.0003601700000000, 0.0022660300000000, 0.0030137200000000 ] - [ 0.0003106100000000, -0.0003626100000000, 0.0004616000000000 ] - [ 0.0012844500000000, -0.0027524100000000, 0.0048742500000000 ] - [ 0.0048825600000000, -0.0004851700000000, -0.0037921300000000 ] - [ 0.0000720000000000, 0.0013042300000000, -0.0003248200000000 ] - [ 0.0005960700000000, -0.0002982600000000, -0.0004296200000000 ] - [ -0.0172933600000000, 0.0061998500000000, -0.0030815600000000 ] - [ 0.0026037900000000, 0.0002093000000000, 0.0002054900000000 ] - [ -0.0006912400000000, -0.0006894400000000, 0.0006008900000000 ] - [ 0.0014445300000000, -0.0001623800000000, 0.0002639000000000 ] - [ -0.1427033100000000, 0.0426868800000000, -0.0174698200000000 ] - [ 0.0025792300000000, -0.0001165300000000, 0.0003797800000000 ] - [ -0.0004943000000000, -0.0005734600000000, 0.0003868000000000 ] - [ 0.0014491600000000, -0.0002689300000000, 0.0001474000000000 ] - [ -0.0165795100000000, 0.0072943200000000, -0.0028810400000000 ] - [ 0.0025448500000000, 0.0005489300000000, 0.0002978400000000 ] - [ -0.0047456300000000, -0.0012818600000000, 0.0001353700000000 ] - [ 0.0016220800000000, 0.0000335600000000, 0.0001902000000000 ] - [ -0.0027142000000000, 0.0004640800000000, -0.0022226700000000 ] - [ 0.0007659400000000, -0.0004224700000000, -0.0001539300000000 ] - [ -0.0027244300000000, 0.0005469100000000, 0.0000211700000000 ] - [ 0.0007653000000000, 0.0000857400000000, -0.0003189400000000 ] - [ -0.0041359500000000, -0.0001932300000000, -0.0030864200000000 ] - [ 0.0010512200000000, 0.0001617800000000, -0.0002453000000000 ] - [ -0.0014352900000000, 0.0003616200000000, -0.0005418200000000 ] - [ 0.0003056700000000, 0.0002880900000000, -0.0002820700000000 ] - [ -0.0029120200000000, 0.0003713300000000, -0.0015243900000000 ] - [ 0.0010485700000000, -0.0002274900000000, -0.0003838000000000 ] - [ -0.0013640100000000, -0.0000205600000000, 0.0003718500000000 ] - [ 0.0005806800000000, 0.0002358300000000, 0.0003222800000000 ] - [ 0.0044110200000000, -0.0025095100000000, 0.0000197300000000 ] - [ 0.0052506000000000, 0.0032380700000000, 0.0017227500000000 ] - [ 0.0000642300000000, 0.0033619000000000, 0.0005303300000000 ] - [ 0.0000015000000000, -0.0003809900000000, 0.0002346500000000 ] - [ 0.0117815700000000, -0.0099127300000000, 0.0044443100000000 ] - [ 0.0000680300000000, 0.0019033100000000, -0.0006893900000000 ] - [ 0.0000356200000000, 0.0016341100000000, 0.0013034800000000 ] - [ 0.0014106700000000, -0.0015551600000000, 0.0002765000000000 ] - [ 0.0052245800000000, -0.0020910700000000, 0.0014457900000000 ] - [ 0.0086937900000000, 0.0014232200000000, -0.0047871900000000 ] - [ -0.0003636000000000, -0.0002964900000000, 0.0003552700000000 ] - [ 0.0002120800000000, -0.0004018100000000, -0.0001428900000000 ]- atom: 49 displacement: [ -0.0099999989355329, 0.0000000000000000, -0.0000046140372839 ] forces: - [ -0.0093066200000000, -0.0020287600000000, -0.0000312000000000 ] - [ 0.0045591700000000, 0.0011489100000000, 0.0010206900000000 ] - [ -0.0024009000000000, 0.0000788800000000, 0.0006302200000000 ] - [ 0.0038788600000000, -0.0015048100000000, 0.0010661200000000 ] - [ -0.0097271400000000, 0.0006595600000000, 0.0020933100000000 ] - [ 0.0047110800000000, -0.0009946200000000, -0.0014746900000000 ] - [ -0.0021706000000000, -0.0011743800000000, -0.0007850600000000 ] - [ 0.0023078100000000, 0.0008087600000000, -0.0006037700000000 ] - [ -0.0281759600000000, -0.0121595000000000, 0.0072657000000000 ] - [ 0.0053254000000000, -0.0025931600000000, 0.0015666900000000 ] - [ -0.0029913700000000, -0.0023479900000000, -0.0023264900000000 ] - [ 0.0018385400000000, 0.0017591100000000, 0.0002574900000000 ] - [ -0.0024852200000000, -0.0002946100000000, 0.0039165000000000 ] - [ 0.0028816800000000, 0.0009167600000000, -0.0013367300000000 ] - [ -0.0014798700000000, 0.0002266200000000, 0.0003410900000000 ] - [ 0.0020288300000000, -0.0008416800000000, -0.0000256200000000 ] - [ -0.0024162500000000, 0.0006072500000000, 0.0021057100000000 ] - [ 0.0002813600000000, 0.0004645300000000, -0.0023918100000000 ] - [ -0.0009067400000000, 0.0017976400000000, -0.0000208700000000 ] - [ 0.0004264700000000, -0.0003130800000000, 0.0000403200000000 ] - [ -0.1012822100000000, 0.0355374000000000, -0.0182606900000000 ] - [ 0.0013590700000000, -0.0000541900000000, -0.0003294100000000 ] - [ -0.0009585400000000, 0.0000963000000000, -0.0002861100000000 ] - [ 0.0001082300000000, 0.0000080400000000, -0.0005306700000000 ] - [ -0.0010539300000000, 0.0001014700000000, -0.0009838500000000 ] - [ 0.0012042000000000, -0.0000368900000000, 0.0006495700000000 ] - [ 0.0000077100000000, 0.0007053300000000, 0.0007474500000000 ] - [ 0.0006545600000000, 0.0002198500000000, 0.0006563600000000 ] - [ -0.0076672000000000, 0.0241652500000000, -0.0150128000000000 ] - [ 0.0036991100000000, 0.0046680300000000, -0.0012360900000000 ] - [ -0.0011105100000000, 0.0009009300000000, 0.0005087200000000 ] - [ 0.0006745400000000, -0.0011325300000000, 0.0001700900000000 ] - [ 0.0001435200000000, -0.0000769700000000, -0.0001360000000000 ] - [ -0.0004022900000000, 0.0003084300000000, 0.0003589600000000 ] - [ 0.0000734700000000, -0.0003555000000000, -0.0000538100000000 ] - [ -0.0002940800000000, 0.0001987100000000, -0.0000294300000000 ] - [ -0.0005054200000000, 0.0021379500000000, 0.0018334900000000 ] - [ -0.0002246000000000, -0.0005640700000000, 0.0005469600000000 ] - [ -0.0005710800000000, -0.0025035600000000, -0.0028787900000000 ] - [ -0.0005093000000000, 0.0001233500000000, -0.0003280200000000 ] - [ -0.0008890200000000, 0.0027171200000000, -0.0050941200000000 ] - [ -0.0045532900000000, 0.0004864600000000, 0.0034866300000000 ] - [ 0.0002721300000000, -0.0013059700000000, 0.0000209000000000 ] - [ -0.0002372900000000, 0.0002993900000000, 0.0001187700000000 ] - [ 0.0183092800000000, -0.0064200300000000, 0.0038197100000000 ] - [ -0.0016250500000000, -0.0002041100000000, 0.0001900800000000 ] - [ 0.0016753300000000, 0.0006833300000000, -0.0002056300000000 ] - [ -0.0004684400000000, 0.0001601700000000, 0.0001339300000000 ] - [ 0.1450689600000000, -0.0435424700000000, 0.0183968900000000 ] - [ -0.0016782000000000, -0.0002435300000000, 0.0002553900000000 ] - [ 0.0014055700000000, 0.0001741000000000, 0.0002527500000000 ] - [ -0.0005488800000000, -0.0000961200000000, 0.0004879600000000 ] - [ 0.0174999600000000, -0.0073529900000000, 0.0035559200000000 ] - [ -0.0016400900000000, -0.0001797000000000, 0.0003351300000000 ] - [ 0.0056346400000000, 0.0016259400000000, 0.0004467400000000 ] - [ -0.0007222700000000, 0.0003252200000000, 0.0004424500000000 ] - [ 0.0018288500000000, -0.0008263800000000, 0.0016139100000000 ] - [ -0.0016674500000000, 0.0000568200000000, -0.0004770200000000 ] - [ 0.0018206400000000, -0.0009111000000000, -0.0006610300000000 ] - [ -0.0016682200000000, -0.0004449300000000, -0.0003126500000000 ] - [ 0.0032446100000000, 0.0005848400000000, 0.0024327900000000 ] - [ -0.0019546000000000, 0.0002007500000000, -0.0003867800000000 ] - [ 0.0005358000000000, -0.0000100600000000, -0.0000895400000000 ] - [ -0.0012090000000000, 0.0000737600000000, -0.0003521600000000 ] - [ 0.0019325000000000, -0.0003512000000000, 0.0011368100000000 ] - [ -0.0020291100000000, 0.0002259500000000, -0.0000170100000000 ] - [ 0.0003920500000000, 0.0000004800000000, -0.0007578900000000 ] - [ -0.0015608000000000, -0.0002354200000000, -0.0007209800000000 ] - [ -0.0048858700000000, 0.0026363500000000, 0.0002460200000000 ] - [ -0.0055319000000000, -0.0031869500000000, -0.0013769700000000 ] - [ -0.0004234100000000, -0.0034121900000000, -0.0002310300000000 ] - [ -0.0003555800000000, 0.0003778800000000, 0.0000713300000000 ] - [ -0.0116259500000000, 0.0101809700000000, -0.0045897100000000 ] - [ 0.0001190400000000, -0.0016541700000000, 0.0005518100000000 ] - [ 0.0001782700000000, -0.0014142900000000, -0.0014465600000000 ] - [ -0.0012096900000000, 0.0017911700000000, -0.0004133800000000 ] - [ -0.0051502900000000, 0.0019699900000000, -0.0016597200000000 ] - [ -0.0083654800000000, -0.0016514400000000, 0.0045713900000000 ] - [ 0.0005731600000000, 0.0000508100000000, -0.0004938400000000 ] - [ -0.0000147100000000, 0.0001588300000000, 0.0000052300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004113600000000, 0.0093812400000000, -0.0019254500000000 ] - [ -0.0010946300000000, 0.0009683000000000, -0.0001415700000000 ] - [ -0.0045588100000000, -0.0088269800000000, 0.0052162700000000 ] - [ 0.0018273300000000, -0.0021754000000000, 0.0004768400000000 ] - [ 0.0023059000000000, 0.0175317300000000, 0.0019302000000000 ] - [ 0.0007682400000000, 0.0023204200000000, -0.0008178300000000 ] - [ 0.0008825700000000, -0.0061790800000000, 0.0018675800000000 ] - [ -0.0007940800000000, -0.0023172600000000, 0.0002682000000000 ] - [ 0.0061649800000000, 0.0160507000000000, 0.0014168200000000 ] - [ 0.0030875800000000, 0.0012893700000000, 0.0001172500000000 ] - [ 0.0071780200000000, -0.0068937800000000, -0.0043680800000000 ] - [ -0.0016538500000000, -0.0017898500000000, 0.0001915000000000 ] - [ 0.0042746500000000, 0.0047336300000000, 0.0038467500000000 ] - [ -0.0012697400000000, 0.0025451900000000, -0.0000504300000000 ] - [ -0.0005325200000000, -0.0033067500000000, -0.0005941300000000 ] - [ 0.0008760800000000, -0.0025639500000000, -0.0001297300000000 ] - [ -0.0013097600000000, 0.0033970000000000, 0.0025355700000000 ] - [ 0.0004930700000000, 0.0004606800000000, 0.0034119600000000 ] - [ 0.0001328200000000, -0.0024315600000000, 0.0001333100000000 ] - [ -0.0001683000000000, -0.0009482400000000, -0.0002686500000000 ] - [ -0.0445466600000000, 0.1226951500000000, -0.0301991000000000 ] - [ -0.0004938000000000, 0.0007425600000000, -0.0005679700000000 ] - [ -0.0017397800000000, -0.0076655300000000, -0.0043461900000000 ] - [ -0.0002185900000000, -0.0006220400000000, -0.0004001600000000 ] - [ 0.0000361200000000, 0.0014203300000000, 0.0007687400000000 ] - [ -0.0000134900000000, 0.0004511800000000, -0.0001251700000000 ] - [ 0.0002914900000000, -0.0021129200000000, 0.0010145600000000 ] - [ 0.0005384900000000, -0.0004402100000000, 0.0007171200000000 ] - [ -0.0018129400000000, 0.0192510000000000, -0.0083603300000000 ] - [ -0.0010900200000000, 0.0032680000000000, 0.0014055600000000 ] - [ -0.0009477600000000, -0.0025115300000000, -0.0008847800000000 ] - [ 0.0004323600000000, -0.0027236900000000, -0.0002624400000000 ] - [ -0.0005127800000000, -0.0040735000000000, 0.0011609400000000 ] - [ -0.0008879100000000, -0.0017848700000000, -0.0007841100000000 ] - [ 0.0006483100000000, 0.0030416100000000, -0.0007615600000000 ] - [ 0.0001581700000000, 0.0011944500000000, 0.0001258800000000 ] - [ -0.0012009900000000, 0.0021669100000000, 0.0025109900000000 ] - [ -0.0000016800000000, 0.0002058100000000, -0.0003790100000000 ] - [ 0.0012092100000000, 0.0018038200000000, 0.0016329300000000 ] - [ -0.0008505000000000, 0.0003526300000000, -0.0003243400000000 ] - [ -0.0034710100000000, 0.0005716500000000, -0.0071769600000000 ] - [ 0.0051352300000000, -0.0013657400000000, -0.0052669000000000 ] - [ 0.0009010700000000, 0.0018412100000000, 0.0002285800000000 ] - [ -0.0011558200000000, 0.0003620000000000, 0.0007674100000000 ] - [ -0.0008464400000000, 0.0044514500000000, -0.0382019800000000 ] - [ 0.0005708300000000, -0.0007338800000000, 0.0001066600000000 ] - [ 0.0005337500000000, 0.0030987200000000, 0.0016321300000000 ] - [ 0.0003233400000000, 0.0007032300000000, 0.0002677700000000 ] - [ 0.0457917900000000, -0.2783549100000000, 0.0795151000000000 ] - [ 0.0005131600000000, -0.0013135000000000, 0.0004317000000000 ] - [ 0.0000766200000000, 0.0099306000000000, 0.0002209400000000 ] - [ 0.0003641200000000, 0.0008366200000000, 0.0003812100000000 ] - [ -0.0069553200000000, 0.0790805400000000, -0.0046779500000000 ] - [ 0.0000861300000000, -0.0003533500000000, 0.0003438900000000 ] - [ 0.0018991500000000, 0.0254905200000000, 0.0023845600000000 ] - [ 0.0005954700000000, 0.0007604400000000, 0.0005302200000000 ] - [ -0.0011761000000000, 0.0007927000000000, -0.0023952700000000 ] - [ -0.0007165500000000, -0.0001088100000000, -0.0004956300000000 ] - [ -0.0010932300000000, 0.0007817100000000, 0.0012220400000000 ] - [ -0.0002125700000000, -0.0001130000000000, -0.0002187600000000 ] - [ -0.0008304800000000, -0.0052758100000000, -0.0035487200000000 ] - [ -0.0004709700000000, -0.0007977700000000, -0.0004417400000000 ] - [ -0.0002642000000000, 0.0025740800000000, -0.0003550700000000 ] - [ -0.0003440700000000, 0.0010638400000000, -0.0003201200000000 ] - [ 0.0014293600000000, -0.0014971100000000, 0.0005224800000000 ] - [ -0.0001700200000000, -0.0003272800000000, -0.0004786800000000 ] - [ -0.0011864200000000, 0.0020851400000000, -0.0009229800000000 ] - [ -0.0006833400000000, 0.0003075400000000, -0.0004363100000000 ] - [ -0.0027466200000000, -0.0038540900000000, 0.0003948700000000 ] - [ 0.0030288500000000, -0.0012980700000000, -0.0003103700000000 ] - [ 0.0003032000000000, 0.0036775000000000, 0.0002634300000000 ] - [ -0.0007463800000000, 0.0012257300000000, 0.0000978200000000 ] - [ -0.0092076300000000, 0.0035758800000000, -0.0028322200000000 ] - [ 0.0022404200000000, -0.0009537100000000, -0.0002319200000000 ] - [ 0.0012910500000000, 0.0019990700000000, 0.0014223100000000 ] - [ -0.0019324700000000, 0.0023606300000000, -0.0005164900000000 ] - [ 0.0025393500000000, -0.0077662700000000, 0.0022302100000000 ] - [ -0.0017262200000000, -0.0043080600000000, 0.0001880500000000 ] - [ 0.0011426400000000, 0.0029423900000000, 0.0002464300000000 ] - [ 0.0011521600000000, 0.0020036000000000, 0.0003723400000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002168400000000, -0.0096407700000000, 0.0016747900000000 ] - [ 0.0011345300000000, -0.0009850700000000, 0.0002579300000000 ] - [ 0.0045793400000000, 0.0088510600000000, -0.0050404000000000 ] - [ -0.0017945100000000, 0.0021879600000000, -0.0003645400000000 ] - [ -0.0020746700000000, -0.0173385100000000, -0.0019604700000000 ] - [ -0.0006918200000000, -0.0023278900000000, 0.0004758500000000 ] - [ -0.0008141900000000, 0.0061865000000000, -0.0022440700000000 ] - [ 0.0008829100000000, 0.0023245400000000, -0.0006190000000000 ] - [ -0.0068002300000000, -0.0164457700000000, -0.0008872600000000 ] - [ -0.0031626600000000, -0.0013132900000000, 0.0002315900000000 ] - [ -0.0072104000000000, 0.0069028500000000, 0.0046839700000000 ] - [ 0.0015727200000000, 0.0018056300000000, 0.0001535600000000 ] - [ -0.0043454800000000, -0.0047429000000000, -0.0039700700000000 ] - [ 0.0012434400000000, -0.0025471400000000, -0.0000726900000000 ] - [ 0.0005026500000000, 0.0033127400000000, 0.0004883700000000 ] - [ -0.0009153600000000, 0.0025673500000000, 0.0000193200000000 ] - [ 0.0010952700000000, -0.0034038700000000, -0.0020543800000000 ] - [ -0.0007227800000000, -0.0004677400000000, -0.0029678800000000 ] - [ -0.0003554300000000, 0.0024524100000000, 0.0003320900000000 ] - [ -0.0000553200000000, 0.0009532900000000, 0.0007271200000000 ] - [ 0.0399772400000000, -0.1141377100000000, 0.0242097700000000 ] - [ -0.0003234000000000, -0.0007446700000000, -0.0001310900000000 ] - [ 0.0009206700000000, 0.0076537600000000, 0.0036807000000000 ] - [ -0.0006044200000000, 0.0006224000000000, -0.0003005800000000 ] - [ 0.0008019800000000, -0.0014678300000000, -0.0000607400000000 ] - [ 0.0008380400000000, -0.0004548200000000, 0.0008291000000000 ] - [ 0.0005311900000000, 0.0021197600000000, -0.0003234300000000 ] - [ 0.0002847300000000, 0.0004434900000000, -0.0000164000000000 ] - [ 0.0017419400000000, -0.0192741700000000, 0.0078338600000000 ] - [ 0.0013305800000000, -0.0032462600000000, -0.0018742400000000 ] - [ 0.0011882500000000, 0.0025188400000000, 0.0004159200000000 ] - [ -0.0002132600000000, 0.0027285600000000, -0.0002009900000000 ] - [ 0.0003080600000000, 0.0043216900000000, -0.0010294400000000 ] - [ 0.0006879200000000, 0.0020296700000000, 0.0009214000000000 ] - [ -0.0008545400000000, -0.0028149600000000, 0.0008875100000000 ] - [ -0.0003675700000000, -0.0009655800000000, 0.0000072500000000 ] - [ 0.0009944800000000, -0.0024075300000000, -0.0023976800000000 ] - [ -0.0002070300000000, -0.0004391500000000, 0.0005109600000000 ] - [ -0.0014209500000000, -0.0020572200000000, -0.0015254400000000 ] - [ 0.0006476100000000, -0.0005924600000000, 0.0004557700000000 ] - [ 0.0038655400000000, -0.0005707700000000, 0.0069150100000000 ] - [ -0.0048302100000000, 0.0013794200000000, 0.0050084200000000 ] - [ -0.0005508600000000, -0.0018660600000000, -0.0005318300000000 ] - [ 0.0014989100000000, -0.0003667000000000, -0.0010665000000000 ] - [ 0.0018175100000000, -0.0045888500000000, 0.0384066000000000 ] - [ 0.0004036000000000, 0.0007331400000000, 0.0002949400000000 ] - [ 0.0004471900000000, -0.0031035900000000, -0.0012487700000000 ] - [ 0.0006548800000000, -0.0007041100000000, 0.0001316700000000 ] - [ -0.0404588900000000, 0.2684368500000000, -0.0732065200000000 ] - [ 0.0003861500000000, 0.0009547000000000, 0.0002026800000000 ] - [ 0.0008242100000000, -0.0103110300000000, 0.0004102900000000 ] - [ 0.0005369700000000, -0.0012031200000000, 0.0002549300000000 ] - [ 0.0076878100000000, -0.0765016100000000, 0.0050816900000000 ] - [ 0.0008145700000000, 0.0007124300000000, 0.0002899300000000 ] - [ -0.0010085400000000, -0.0256534200000000, -0.0017486300000000 ] - [ 0.0003036400000000, -0.0003974200000000, 0.0001031200000000 ] - [ 0.0002799500000000, -0.0011465400000000, 0.0017730700000000 ] - [ -0.0001863500000000, -0.0002508100000000, -0.0001385100000000 ] - [ 0.0001981300000000, -0.0011579200000000, -0.0018488900000000 ] - [ -0.0006915900000000, -0.0002549300000000, -0.0004157800000000 ] - [ -0.0000556900000000, 0.0056781300000000, 0.0028352900000000 ] - [ -0.0004319700000000, 0.0011662400000000, -0.0001949300000000 ] - [ -0.0006357800000000, -0.0022207600000000, -0.0002708200000000 ] - [ -0.0005580500000000, -0.0007058300000000, -0.0003158600000000 ] - [ -0.0024183300000000, 0.0015198100000000, -0.0009442300000000 ] - [ -0.0008123700000000, 0.0003304100000000, 0.0000818100000000 ] - [ 0.0002052900000000, -0.0021048500000000, 0.0005346100000000 ] - [ -0.0002965500000000, -0.0003111100000000, 0.0000368400000000 ] - [ 0.0024567400000000, 0.0038274900000000, -0.0001334900000000 ] - [ -0.0033973900000000, 0.0012797600000000, 0.0006132900000000 ] - [ -0.0006564600000000, -0.0036594200000000, 0.0000502500000000 ] - [ 0.0004001000000000, -0.0012283500000000, 0.0002120600000000 ] - [ 0.0093890800000000, -0.0033441300000000, 0.0026788300000000 ] - [ -0.0020310000000000, 0.0011746800000000, 0.0001049600000000 ] - [ -0.0010947600000000, -0.0017684800000000, -0.0015606900000000 ] - [ 0.0021490900000000, -0.0021315700000000, 0.0003887300000000 ] - [ -0.0023201400000000, 0.0075333300000000, -0.0023578300000000 ] - [ 0.0018919400000000, 0.0040861700000000, -0.0002916600000000 ] - [ -0.0009459600000000, -0.0031854800000000, -0.0003825400000000 ] - [ -0.0009430800000000, -0.0022429100000000, -0.0005075500000000 ]- atom: 49 displacement: [ 0.0000264085578766, 0.0000000000000000, 0.0099999651293427 ] forces: - [ -0.0022813400000000, -0.0003467400000000, 0.0134743900000000 ] - [ -0.0007078500000000, -0.0009762700000000, -0.0001948100000000 ] - [ 0.0034494100000000, 0.0050699500000000, 0.0008969900000000 ] - [ -0.0009627800000000, 0.0008123100000000, -0.0002129300000000 ] - [ 0.0013335200000000, 0.0013760400000000, 0.0080751700000000 ] - [ 0.0009989300000000, -0.0005620700000000, -0.0007216300000000 ] - [ -0.0001774000000000, 0.0009066700000000, -0.0000992800000000 ] - [ 0.0007437600000000, 0.0006502800000000, -0.0003262500000000 ] - [ -0.0064796800000000, -0.0025129000000000, 0.0096076100000000 ] - [ -0.0021959000000000, 0.0008829500000000, 0.0023550300000000 ] - [ 0.0001243600000000, -0.0000739800000000, 0.0019748800000000 ] - [ -0.0008923200000000, -0.0007874300000000, 0.0012061100000000 ] - [ -0.0060448500000000, -0.0023242200000000, -0.0093587900000000 ] - [ -0.0003086300000000, 0.0007899700000000, -0.0020079600000000 ] - [ -0.0005958100000000, 0.0005078300000000, -0.0011285000000000 ] - [ 0.0003834400000000, -0.0005516500000000, -0.0008549600000000 ] - [ -0.0001647600000000, 0.0014092800000000, -0.0048260200000000 ] - [ -0.0000937700000000, -0.0002076500000000, -0.0018322200000000 ] - [ 0.0003332700000000, -0.0021704000000000, -0.0000842700000000 ] - [ -0.0000584100000000, 0.0004373800000000, -0.0003160200000000 ] - [ 0.0212568600000000, -0.0247234500000000, 0.0834471000000000 ] - [ -0.0004377300000000, -0.0002047600000000, -0.0003040900000000 ] - [ -0.0005666700000000, -0.0000886400000000, 0.0014384200000000 ] - [ -0.0000698100000000, 0.0002260100000000, -0.0002274200000000 ] - [ -0.0009636900000000, 0.0053419300000000, -0.0052532000000000 ] - [ 0.0005286700000000, 0.0002360100000000, 0.0000514000000000 ] - [ 0.0007329100000000, -0.0012270100000000, -0.0026004900000000 ] - [ 0.0002852900000000, -0.0002040900000000, 0.0000824100000000 ] - [ 0.0018595400000000, -0.0072240700000000, 0.0080150300000000 ] - [ 0.0006345400000000, 0.0016161300000000, 0.0040036600000000 ] - [ -0.0000796500000000, 0.0003753400000000, 0.0011817900000000 ] - [ -0.0001547100000000, -0.0011770900000000, 0.0009905300000000 ] - [ 0.0000253500000000, -0.0008156700000000, 0.0040834200000000 ] - [ 0.0006084300000000, 0.0014143400000000, 0.0013422900000000 ] - [ 0.0001026700000000, 0.0013662400000000, 0.0004863100000000 ] - [ -0.0000243500000000, -0.0000730800000000, 0.0003360300000000 ] - [ -0.0001693000000000, 0.0000335600000000, 0.0061578400000000 ] - [ 0.0000223100000000, -0.0002770600000000, 0.0006188100000000 ] - [ 0.0003566000000000, 0.0029457400000000, 0.0067403400000000 ] - [ 0.0005606500000000, -0.0007691900000000, 0.0007950600000000 ] - [ 0.0039990400000000, -0.0046889100000000, 0.0070209400000000 ] - [ -0.0022159400000000, 0.0001163400000000, 0.0026677400000000 ] - [ 0.0005436800000000, 0.0021141100000000, -0.0001113600000000 ] - [ 0.0000432200000000, 0.0000122500000000, 0.0000750800000000 ] - [ 0.0095436100000000, -0.0465213700000000, 0.0583645300000000 ] - [ 0.0009942000000000, -0.0000398900000000, 0.0000395000000000 ] - [ 0.0016292400000000, 0.0008993400000000, -0.0004929500000000 ] - [ 0.0004623000000000, -0.0000565400000000, 0.0001427100000000 ] - [ -0.0175974200000000, 0.0745239500000000, -0.1792980700000000 ] - [ 0.0005210600000000, -0.0000651200000000, -0.0002410500000000 ] - [ 0.0005143900000000, -0.0002845800000000, -0.0001141700000000 ] - [ 0.0002858700000000, -0.0001200200000000, -0.0000458600000000 ] - [ -0.0027446400000000, 0.0048468800000000, -0.0179024000000000 ] - [ 0.0004407200000000, 0.0001557000000000, -0.0002399400000000 ] - [ 0.0002759100000000, -0.0018488400000000, -0.0055106500000000 ] - [ 0.0003297300000000, -0.0000331400000000, -0.0001079200000000 ] - [ -0.0001215500000000, -0.0017230100000000, 0.0015811600000000 ] - [ -0.0004487600000000, -0.0002805700000000, -0.0000443500000000 ] - [ -0.0023882700000000, 0.0019161100000000, 0.0015895300000000 ] - [ -0.0002839000000000, -0.0000026400000000, -0.0000449600000000 ] - [ -0.0032684900000000, -0.0030395000000000, 0.0140108200000000 ] - [ -0.0003735200000000, 0.0000588100000000, 0.0000036000000000 ] - [ -0.0006840000000000, 0.0001407100000000, 0.0004356700000000 ] - [ -0.0004120200000000, 0.0001788700000000, -0.0001149700000000 ] - [ 0.0008911400000000, -0.0003316900000000, 0.0062239100000000 ] - [ -0.0007153600000000, -0.0000745500000000, 0.0004786000000000 ] - [ -0.0002731800000000, -0.0021663200000000, 0.0024784100000000 ] - [ -0.0001898900000000, 0.0001112700000000, 0.0002032400000000 ] - [ -0.0041204200000000, 0.0038481800000000, -0.0048746700000000 ] - [ 0.0037267900000000, 0.0007381400000000, -0.0030894600000000 ] - [ -0.0002178700000000, -0.0021935300000000, -0.0006272000000000 ] - [ 0.0001641000000000, 0.0000787700000000, -0.0008230700000000 ] - [ 0.0046014800000000, -0.0030209300000000, -0.0005670600000000 ] - [ -0.0007835800000000, -0.0000741200000000, -0.0008585900000000 ] - [ 0.0000290600000000, 0.0001265500000000, -0.0012896500000000 ] - [ -0.0018391500000000, 0.0021546600000000, -0.0016074700000000 ] - [ 0.0039977500000000, -0.0021690800000000, -0.0021373900000000 ] - [ -0.0047780500000000, -0.0014744900000000, -0.0010839400000000 ] - [ -0.0000738000000000, -0.0007751400000000, -0.0006283100000000 ] - [ -0.0003746400000000, -0.0001372200000000, -0.0004717300000000 ]- atom: 49 displacement: [ -0.0000264085578766, 0.0000000000000000, -0.0099999651293427 ] forces: - [ 0.0027787200000000, -0.0002375200000000, -0.0141601100000000 ] - [ 0.0007290400000000, 0.0009640500000000, 0.0002999500000000 ] - [ -0.0033897700000000, -0.0050469500000000, -0.0008599600000000 ] - [ 0.0009713100000000, -0.0007951200000000, 0.0003146800000000 ] - [ -0.0007710300000000, -0.0007902800000000, -0.0074660800000000 ] - [ -0.0009265900000000, 0.0005614100000000, 0.0003853500000000 ] - [ 0.0002705900000000, -0.0008895700000000, -0.0002253300000000 ] - [ -0.0006683200000000, -0.0006467800000000, -0.0000199900000000 ] - [ 0.0062456100000000, 0.0023999100000000, -0.0092467200000000 ] - [ 0.0021012400000000, -0.0008910600000000, -0.0019937300000000 ] - [ -0.0002440800000000, 0.0001013100000000, -0.0015664400000000 ] - [ 0.0008011900000000, 0.0007911200000000, -0.0008482800000000 ] - [ 0.0060352200000000, 0.0023080900000000, 0.0091759100000000 ] - [ 0.0002497700000000, -0.0007877600000000, 0.0018696300000000 ] - [ 0.0005742600000000, -0.0004966900000000, 0.0010057400000000 ] - [ -0.0004323400000000, 0.0005591400000000, 0.0007387000000000 ] - [ -0.0000515000000000, -0.0014048300000000, 0.0052783100000000 ] - [ -0.0001276800000000, 0.0002091200000000, 0.0023045100000000 ] - [ -0.0005503600000000, 0.0021336200000000, 0.0005516600000000 ] - [ -0.0001642900000000, -0.0004358700000000, 0.0007863100000000 ] - [ -0.0231336800000000, 0.0275366000000000, -0.0856262800000000 ] - [ -0.0003855100000000, 0.0002034600000000, -0.0003974700000000 ] - [ -0.0002733100000000, 0.0000900100000000, -0.0021847700000000 ] - [ -0.0007549100000000, -0.0002250100000000, -0.0004722200000000 ] - [ 0.0017691400000000, -0.0052797900000000, 0.0059394200000000 ] - [ 0.0002909800000000, -0.0002362400000000, 0.0006443900000000 ] - [ 0.0000937400000000, 0.0012091700000000, 0.0032918100000000 ] - [ 0.0005352800000000, 0.0002038200000000, 0.0006119200000000 ] - [ -0.0017625000000000, 0.0070981900000000, -0.0083219300000000 ] - [ -0.0003912300000000, -0.0016114500000000, -0.0044536700000000 ] - [ 0.0003029700000000, -0.0003681800000000, -0.0016433900000000 ] - [ 0.0003779900000000, 0.0011898300000000, -0.0014544500000000 ] - [ -0.0002291800000000, 0.0010471600000000, -0.0039345700000000 ] - [ -0.0008235200000000, -0.0011832500000000, -0.0012075700000000 ] - [ -0.0003086900000000, -0.0011237800000000, -0.0003493100000000 ] - [ -0.0001846100000000, 0.0003039600000000, -0.0002035000000000 ] - [ -0.0000309900000000, -0.0002862100000000, -0.0060351700000000 ] - [ -0.0002319000000000, 0.0000434100000000, -0.0004909600000000 ] - [ -0.0005475800000000, -0.0031278000000000, -0.0065403500000000 ] - [ -0.0007708300000000, 0.0005380100000000, -0.0006632100000000 ] - [ -0.0035646600000000, 0.0046174500000000, -0.0072464500000000 ] - [ 0.0025882400000000, -0.0001215700000000, -0.0029807600000000 ] - [ -0.0001857500000000, -0.0020812400000000, -0.0002119700000000 ] - [ 0.0003194800000000, -0.0000124100000000, -0.0003961600000000 ] - [ -0.0086832600000000, 0.0477296800000000, -0.0591106500000000 ] - [ -0.0000067500000000, 0.0000417600000000, 0.0003624600000000 ] - [ -0.0006580400000000, -0.0009077500000000, 0.0009030300000000 ] - [ 0.0005218200000000, 0.0000543100000000, 0.0002568900000000 ] - [ 0.0188769900000000, -0.0783097400000000, 0.1819532600000000 ] - [ 0.0003846400000000, -0.0002947100000000, 0.0008731000000000 ] - [ 0.0003852400000000, -0.0000944800000000, 0.0007579500000000 ] - [ 0.0006210000000000, -0.0002461300000000, 0.0006793200000000 ] - [ 0.0037658800000000, -0.0049496900000000, 0.0185494200000000 ] - [ 0.0004665800000000, 0.0002078000000000, 0.0008696000000000 ] - [ 0.0006094900000000, 0.0022909200000000, 0.0061207400000000 ] - [ 0.0005756100000000, 0.0003949000000000, 0.0007395300000000 ] - [ -0.0007901500000000, 0.0013442700000000, -0.0022249000000000 ] - [ -0.0004487300000000, -0.0000825200000000, -0.0005908500000000 ] - [ 0.0014618500000000, -0.0022561800000000, -0.0022285300000000 ] - [ -0.0006133200000000, -0.0003612400000000, -0.0005906700000000 ] - [ 0.0022837100000000, 0.0033471200000000, -0.0144128900000000 ] - [ -0.0005229400000000, 0.0003057900000000, -0.0006415100000000 ] - [ -0.0002260100000000, 0.0002240800000000, -0.0010799100000000 ] - [ -0.0004862000000000, 0.0001825200000000, -0.0005226000000000 ] - [ -0.0018806100000000, 0.0003179000000000, -0.0065965400000000 ] - [ -0.0002569800000000, 0.0000748400000000, -0.0008752700000000 ] - [ -0.0007132600000000, 0.0021782400000000, -0.0028689100000000 ] - [ -0.0007806300000000, -0.0001110600000000, -0.0005980000000000 ] - [ 0.0037160100000000, -0.0038125400000000, 0.0051662300000000 ] - [ -0.0040694200000000, -0.0007439700000000, 0.0033508900000000 ] - [ -0.0001327000000000, 0.0021816000000000, 0.0009355400000000 ] - [ -0.0005139600000000, -0.0000823300000000, 0.0011290300000000 ] - [ -0.0043019700000000, 0.0032059400000000, 0.0004821200000000 ] - [ 0.0009816800000000, 0.0003059700000000, 0.0007302800000000 ] - [ 0.0001767800000000, 0.0001066300000000, 0.0011594200000000 ] - [ 0.0020634600000000, -0.0019371700000000, 0.0014913200000000 ] - [ -0.0037733300000000, 0.0019857200000000, 0.0020228700000000 ] - [ 0.0049747400000000, 0.0012500100000000, 0.0009740300000000 ] - [ 0.0002799100000000, 0.0005324500000000, 0.0004977800000000 ] - [ 0.0005829300000000, -0.0001024600000000, 0.0003389600000000 ]