├── LICENSE ├── README.md ├── dataset_3BPA.tar.gz ├── dataset_3BPA ├── README.md ├── iso_atoms.xyz ├── test_1200K.xyz ├── test_300K.xyz ├── test_600K.xyz ├── test_dih.xyz ├── train_300K.xyz └── train_mixedT.xyz ├── dataset_acac.tar.gz ├── dataset_acac ├── README.md ├── isolated_atoms.xyz ├── test_H_transfer.xyz ├── test_MD_300K.xyz ├── test_MD_600K.xyz ├── test_dihedral.xyz ├── train_300K.xyz └── train_600K.xyz ├── dataset_ethanol.tar.gz └── dataset_ethanol ├── README.md ├── isolated_atoms.xyz ├── test_H_removal.xyz ├── test_MD.xyz ├── test_dimers.xyz ├── test_eth_meth.xyz ├── test_norm_mode_3005.xyz ├── test_norm_mode_874.xyz ├── train.xyz └── train_eth_meth.xyz /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2022 davkovacs 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # BOTNet-datasets 2 | 3 | This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials. 4 | 5 | If you use them please cite https://arxiv.org/abs/2205.06643 6 | -------------------------------------------------------------------------------- /dataset_3BPA.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/29e6d467317e4b5967b7ea5cbee54de953fa0d45/dataset_3BPA.tar.gz -------------------------------------------------------------------------------- /dataset_3BPA/README.md: -------------------------------------------------------------------------------- 1 | # 3BPA benchmark dataset 2 | 3 | units: distance Angstrom, energy eV, forces eV / A 4 | 5 | energy key : `energy` 6 | 7 | forces key : `forces` 8 | 9 | ## Files: 10 | 11 | `train_300K.xyz` : Training data of 500 configs sampled form 300 K MD 12 | 13 | `train_mixedT.xyz` : Training data of 500 configs sampled from 300 K, 600 K, 1200 K MD 14 | 15 | `test_300K.xyz` : Test set sampled from 300 K MD 16 | 17 | `test_600K.xyz` : Test set sampled from 600 K MD 18 | 19 | `test_1200K.xyz` : Test set sampled from 1200 K MD 20 | 21 | `test_dih_beta.xyz` : DFT optimized dihedral scan with beta fixed to 120, 150 or 180 degrees. 22 | 23 | `iso_atoms.xyz` : DFT energy of the isolated atoms, can be used as the reference potential 24 | 25 | ## Tasks: 26 | 27 | ### Train-test at different temperatures 28 | 29 | Train two models using the two training sets and test them on the three MD test sets and the dihedral test set. 30 | 31 | ### Dihedral scan 32 | 33 | Optimize the geometry using the foce field for different combinations of dihedral angles 34 | to test the shape and smoothness of the potential energy landscape. 35 | 36 | An example code for the geometry optimization is as follows: 37 | 38 | ``` 39 | import numpy as np 40 | 41 | from ase.io import read, write 42 | 43 | from ase.constraints import FixAtoms 44 | 45 | from ase.optimize import BFGS 46 | 47 | from ase.optimize import FIRE 48 | 49 | calculator = # ASE calculator object 50 | 51 | init_confs = read("dih_scan_beta180.xyz", index=":") 52 | 53 | eners = [] 54 | 55 | # fix the three dihedrals and the amino group (necessary to avoid artiefects from geometry optimization) 56 | 57 | c1 = FixAtoms(indices=[1,5,13,14]) 58 | 59 | c2 = FixAtoms(indices=[13,5,1,4]) 60 | 61 | c3 = FixAtoms(indices=[5,13,14,18]) 62 | 63 | c4 = FixAtoms(indices=[1,4,6,8]) 64 | 65 | for at in init_confs: 66 | 67 | at.set_calculator(calculator) 68 | 69 | at.set_constraint([c1,c2,c3,c4]) 70 | 71 | # now optimize the geometry with multiple optimizers to ensure convergence 72 | 73 | try: 74 | 75 | opt = BFGS(at) 76 | 77 | opt.run(fmax=5e-3, steps=250) 78 | 79 | opt2 = FIRE(at) 80 | 81 | opt2.run(fmax=5e-3, steps=100) 82 | 83 | opt3 = BFGS(at) 84 | 85 | opt3.run(fmax=5e-3, steps=100) 86 | 87 | eners.append(at.get_potential_energy()) 88 | 89 | write("NEW_DIH180.xyz", at, append=True) 90 | 91 | except RuntimeError: 92 | 93 | pass 94 | 95 | # save energies separately as well for plotting 96 | 97 | np.save("energy_MODEL_180.npy", eners) 98 | 99 | 100 | ``` 101 | 102 | It is also possible to simply re-evaluate the DFT optimized landscape using the parametrized force field model. 103 | -------------------------------------------------------------------------------- /dataset_3BPA/iso_atoms.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | Properties=species:S:1:pos:R:3 energy=-1029.4889999855063 pbc="F F F" 3 | C 0.00000000 0.00000000 0.00000000 4 | 1 5 | Properties=species:S:1:pos:R:3 energy=-13.587222780835477 pbc="F F F" 6 | H 0.00000000 0.00000000 0.00000000 7 | 1 8 | Properties=species:S:1:pos:R:3 energy=-1484.9814568572233 pbc="F F F" 9 | N 0.00000000 0.00000000 0.00000000 10 | 1 11 | Properties=species:S:1:pos:R:3 energy=-2041.9816003861047 pbc="F F F" 12 | O 0.00000000 0.00000000 0.00000000 13 | -------------------------------------------------------------------------------- /dataset_acac.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/29e6d467317e4b5967b7ea5cbee54de953fa0d45/dataset_acac.tar.gz -------------------------------------------------------------------------------- /dataset_acac/README.md: -------------------------------------------------------------------------------- 1 | # Acetylacetone dataset 2 | 3 | units: Angstrom, eV, eV / A 4 | 5 | QM method: ORCA 5.0, UHF PBE + D3, def2-SVP basis set, VeryTight SCF convergence settings, and basin-hopping 6 | 7 | `isolated_atoms.xyz` : Energies of the isolated atoms evalauted at the reference DFT settings 8 | 9 | `train_300K.xyz` : 500 decorrelated geometries sampled from 300 K xTB MD run 10 | 11 | `train_600K.xyz` : 500 decorrelated geometries sampled from 600 K xTB MD run 12 | 13 | `test_MD_300K.xyz` : test set of decorrelated geometries sampled from 300 K xTB MD 14 | 15 | `test_MD_600K.xyz` : test set of decorrelated geometries sampled from 600 K xTB MD 16 | 17 | `test_H_transfer.xyz` : NEB path of proton transfer reaction between the two forms of the molecule 18 | 19 | `test_dihedral.xyz` : Dihedral scan about one of the C-C bonds of the conjugated system 20 | -------------------------------------------------------------------------------- /dataset_acac/isolated_atoms.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | Properties=species:S:1:pos:R:3 config_type=isolated_atom energy=-13.568422178253735 pbc="F F F" 3 | H 0.00000000 0.00000000 0.00000000 4 | 1 5 | Properties=species:S:1:pos:R:3 config_type=isolated_atom energy=-1026.8538996116154 pbc="F F F" 6 | C 0.00000000 0.00000000 0.00000000 7 | 1 8 | Properties=species:S:1:pos:R:3 config_type=isolated_atom energy=-2037.796869412825 pbc="F F F" 9 | O 0.00000000 0.00000000 0.00000000 10 | -------------------------------------------------------------------------------- /dataset_acac/test_H_transfer.xyz: -------------------------------------------------------------------------------- 1 | 15 2 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.075934260127 pbc="F F F" 3 | C -0.83274110 0.89857939 0.32417431 4 | C 0.04976831 0.07137395 1.02509728 5 | C 1.02751258 -0.67043070 0.28339542 6 | O 1.09305793 -0.58127990 -0.98213225 7 | C 2.00779194 -1.57700904 0.98800451 8 | O -0.76728689 0.99257047 -0.98214496 9 | C -1.89645336 1.72355848 0.98218594 10 | H -0.00900287 -0.00413440 2.11796787 11 | H 1.91482890 -2.60376638 0.57954973 12 | H 1.85996099 -1.60156571 2.08328117 13 | H 3.04096662 -1.24128049 0.76414748 14 | H 0.04811016 0.33138676 -1.23578576 15 | H -1.74710832 2.79396448 0.73149011 16 | H -1.89689895 1.60067942 2.08003656 17 | H -2.89084862 1.44051113 0.57966185 18 | 15 19 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.075718502923 pbc="F F F" 20 | C -0.82677192 0.89461216 0.32134268 21 | C 0.05263057 0.06784024 1.02840656 22 | C 1.03137789 -0.67352473 0.28999464 23 | O 1.09988835 -0.58411320 -0.97648353 24 | C 2.01093585 -1.58100406 0.99206410 25 | O -0.75485645 0.98569767 -0.98367964 26 | C -1.89214676 1.72014106 0.97558695 27 | H -0.01007497 -0.00655647 2.12132957 28 | H 1.91357941 -2.60689768 0.58284774 29 | H 1.86746241 -1.60532266 2.08776275 30 | H 3.04336062 -1.24744209 0.76258230 31 | H 0.06619703 0.31952281 -1.23118199 32 | H -1.74247944 2.79014682 0.72407382 33 | H -1.89436973 1.59759287 2.07340321 34 | H -2.88539186 1.43674437 0.57088061 35 | 15 36 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.074767662265 pbc="F F F" 37 | C -0.82233824 0.89174307 0.31842016 38 | C 0.05450614 0.06533746 1.03184589 39 | C 1.03325118 -0.67505738 0.29611459 40 | O 1.10360154 -0.58502899 -0.97195917 41 | C 2.01280389 -1.58338915 0.99407153 42 | O -0.74344813 0.97869869 -0.98456206 43 | C -1.88910894 1.71771606 0.97029659 44 | H -0.01118414 -0.00818024 2.12477364 45 | H 1.91167015 -2.60835214 0.58374045 46 | H 1.87317706 -1.60784055 2.09008364 47 | H 3.04434897 -1.25117515 0.75949348 48 | H 0.08654469 0.30452599 -1.22476313 49 | H -1.73957574 2.78760141 0.71865490 50 | H -1.89234825 1.59522926 2.06817099 51 | H -2.88178304 1.43419218 0.56454869 52 | 15 53 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.072536174786 pbc="F F F" 54 | C -0.82049589 0.89080776 0.31569092 55 | C 0.05493979 0.06433231 1.03495676 56 | C 1.03230162 -0.67441479 0.30103887 57 | O 1.10270779 -0.58303987 -0.96957539 58 | C 2.01282149 -1.58362966 0.99325527 59 | O -0.73526126 0.97311225 -0.98431688 60 | C -1.88805910 1.71689358 0.96758623 61 | H -0.01216429 -0.00886048 2.12783103 62 | H 1.90935126 -2.60779871 0.58168279 63 | H 1.87607323 -1.60882601 2.08944911 64 | H 3.04364283 -1.25186231 0.75528284 65 | H 0.10836369 0.28685610 -1.21749244 66 | H -1.73883581 2.78680589 0.71625204 67 | H -1.89171039 1.59430688 2.06562742 68 | H -2.88059394 1.43345020 0.56166186 69 | 15 70 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.069178567714 pbc="F F F" 71 | C -0.82126778 0.89178793 0.31341225 72 | C 0.05422335 0.06465127 1.03709723 73 | C 1.02920507 -0.67211430 0.30430590 74 | O 1.09811157 -0.57889504 -0.96952254 75 | C 2.01137440 -1.58213495 0.99041627 76 | O -0.73201188 0.97041603 -0.98305807 77 | C -1.88886569 1.71752544 0.96769777 78 | H -0.01281451 -0.00871241 2.12988630 79 | H 1.90722118 -2.60583258 0.57786873 80 | H 1.87638074 -1.60854970 2.08672302 81 | H 3.04180727 -1.25015208 0.75112743 82 | H 0.12884043 0.26915250 -1.21159253 83 | H -1.73991904 2.78744990 0.71664066 84 | H -1.89252109 1.59484963 2.06593171 85 | H -2.88144675 1.43426163 0.56199633 86 | 15 87 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.065603154504 pbc="F F F" 88 | C -0.82330800 0.89370939 0.31130373 89 | C 0.05320079 0.06544185 1.03827787 90 | C 1.02552917 -0.66936744 0.30663981 91 | O 1.09229933 -0.57411114 -0.97076295 92 | C 2.00950747 -1.58012051 0.98717388 93 | O -0.73232916 0.97019596 -0.98142126 94 | C -1.89043900 1.71872580 0.96925105 95 | H -0.01321138 -0.00824981 2.13098658 96 | H 1.90552199 -2.60365513 0.57411382 97 | H 1.87561854 -1.60782085 2.08362487 98 | H 3.03984143 -1.24778609 0.74780898 99 | H 0.14793611 0.25228412 -1.20777468 100 | H -1.74167475 2.78861221 0.71831769 101 | H -1.89379792 1.59587253 2.06758807 102 | H -2.88307480 1.43563842 0.56380297 103 | 15 104 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.06291704142 pbc="F F F" 105 | C -0.82570042 0.89591482 0.30915733 106 | C 0.05230097 0.06620632 1.03888023 107 | C 1.02207409 -0.66679627 0.30874286 108 | O 1.08673386 -0.56954421 -0.97241364 109 | C 2.00777818 -1.57824523 0.98426148 110 | O -0.73460948 0.97157804 -0.97970329 111 | C -1.89211189 1.71996692 0.97123007 112 | H -0.01347551 -0.00779813 2.13152512 113 | H 1.90417307 -2.60182054 0.57107758 114 | H 1.87473458 -1.60707640 2.08089015 115 | H 3.03818708 -1.24568041 0.74528793 116 | H 0.16667212 0.23585349 -1.20560541 117 | H -1.74338673 2.78975129 0.72021025 118 | H -1.89494545 1.59677414 2.06955000 119 | H -2.88470174 1.43696642 0.56583971 120 | 15 121 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.06194256302 pbc="F F F" 122 | C -0.82828859 0.89828307 0.30702271 123 | C 0.05151021 0.06691373 1.03914264 124 | C 1.01892074 -0.66447559 0.31089036 125 | O 1.08200490 -0.56564668 -0.97413652 126 | C 2.00622760 -1.57656630 0.98170571 127 | O -0.73825788 0.97413510 -0.97792819 128 | C -1.89382710 1.72121010 0.97343417 129 | H -0.01368017 -0.00738924 2.13176896 130 | H 1.90299636 -2.60024609 0.56851172 131 | H 1.87388931 -1.60637440 2.07849866 132 | H 3.03676181 -1.24382145 0.74319551 133 | H 0.18543355 0.21959637 -1.20479098 134 | H -1.74498951 2.79082876 0.72210597 135 | H -1.89595486 1.59752927 2.07164505 136 | H -2.88625349 1.43819005 0.56786455 137 | 15 138 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.062943594317 pbc="F F F" 139 | C -0.83118067 0.90090194 0.30485491 140 | C 0.05075026 0.06765634 1.03888785 141 | C 1.01607539 -0.66240373 0.31300743 142 | O 1.07858864 -0.56283891 -0.97596226 143 | C 2.00478387 -1.57501525 0.97950587 144 | O -0.74320239 0.97779167 -0.97626558 145 | C -1.89569112 1.72253256 0.97599196 146 | H -0.01385671 -0.00694887 2.13156137 147 | H 1.90190197 -2.59881841 0.56633488 148 | H 1.87291602 -1.60559615 2.07638913 149 | H 3.03545283 -1.24207190 0.74149607 150 | H 0.20429170 0.20344992 -1.20556657 151 | H -1.74672104 2.79199942 0.72439469 152 | H -1.89687012 1.59816868 2.07402239 153 | H -2.88796941 1.43947059 0.57027813 154 | 15 155 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.065651648923 pbc="F F F" 156 | C -0.83438198 0.90376589 0.30272797 157 | C 0.04992045 0.06850342 1.03829347 158 | C 1.01342267 -0.66049656 0.31513597 159 | O 1.07653327 -0.56121381 -0.97772866 160 | C 2.00335580 -1.57349453 0.97753092 161 | O -0.74897521 0.98212467 -0.97468214 162 | C -1.89777818 1.72400381 0.97890841 163 | H -0.01405688 -0.00642474 2.13106273 164 | H 1.90072395 -2.59731824 0.56412839 165 | H 1.87176609 -1.60471458 2.07441008 166 | H 3.03406904 -1.24019042 0.73981772 167 | H 0.22328747 0.18731435 -1.20770028 168 | H -1.74870619 2.79336232 0.72713366 169 | H -1.89784599 1.59883104 2.07674330 170 | H -2.88997113 1.44091379 0.57314865 171 | 15 172 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.06924179103 pbc="F F F" 173 | C -0.83778175 0.90683201 0.30037308 174 | C 0.04903896 0.06945589 1.03711689 175 | C 1.01113026 -0.65886546 0.31722943 176 | O 1.07643891 -0.56119692 -0.97940070 177 | C 2.00197657 -1.57207380 0.97598102 178 | O -0.75495269 0.98672048 -0.97350484 179 | C -1.90004149 1.72557127 0.98215254 180 | H -0.01431765 -0.00580963 2.12999632 181 | H 1.89942895 -2.59583750 0.56217240 182 | H 1.87048268 -1.60371313 2.07273709 183 | H 3.03265794 -1.23833399 0.73832264 184 | H 0.24283383 0.17095938 -1.21147014 185 | H -1.75107809 2.79497770 0.73063491 186 | H -1.89878065 1.59938616 2.07983115 187 | H -2.89237584 1.44256486 0.57675839 188 | 15 189 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.072608213039 pbc="F F F" 190 | C -0.84050984 0.90955450 0.29710221 191 | C 0.04859319 0.07007231 1.03496206 192 | C 1.01010376 -0.65817961 0.31951253 193 | O 1.07988390 -0.56369616 -0.98061915 194 | C 2.00118421 -1.57143437 0.97586016 195 | O -0.75959102 0.99081210 -0.97355109 196 | C -1.90182469 1.72668425 0.98497758 197 | H -0.01469987 -0.00536498 2.12791354 198 | H 1.89817638 -2.59519949 0.56192812 199 | H 1.86985840 -1.60295194 2.07243657 200 | H 3.03185075 -1.23767417 0.73778374 201 | H 0.26399723 0.15403800 -1.21723364 202 | H -1.75343319 2.79645484 0.73462432 203 | H -1.89896743 1.59909854 2.08256736 204 | H -2.89469553 1.44396824 0.58066592 205 | 15 206 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.074844657236 pbc="F F F" 207 | C -0.84092135 0.91079266 0.29221202 208 | C 0.04943485 0.06952340 1.03180604 209 | C 1.01168883 -0.65943927 0.32227724 210 | O 1.08816281 -0.56921066 -0.98064714 211 | C 2.00188534 -1.57267072 0.97853289 212 | O -0.76030286 0.99298472 -0.97575944 213 | C -1.90187432 1.72636004 0.98574353 214 | H -0.01525650 -0.00558283 2.12468432 215 | H 1.89730654 -2.59673198 0.56546616 216 | H 1.87117394 -1.60305421 2.07503428 217 | H 3.03270729 -1.24000725 0.73926297 218 | H 0.28665349 0.13731440 -1.22418568 219 | H -1.75471800 2.79694784 0.73786003 220 | H -1.89716589 1.59679848 2.08326100 221 | H -2.89576856 1.44417230 0.58338224 222 | 15 223 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.07579767067 pbc="F F F" 224 | C -0.83839021 0.90997732 0.28617090 225 | C 0.05179477 0.06754676 1.02828815 226 | C 1.01587849 -0.66262123 0.32528150 227 | O 1.09953629 -0.57629262 -0.97938255 228 | C 2.00423982 -1.57590551 0.98375585 229 | O -0.75619317 0.99247482 -0.97994186 230 | C -1.89970624 1.72429534 0.98365075 231 | H -0.01585883 -0.00665469 2.12092850 232 | H 1.89713658 -2.60077242 0.57301092 233 | H 1.87438643 -1.60397811 2.08036613 234 | H 3.03556654 -1.24562198 0.74299534 235 | H 0.30772781 0.12312966 -1.23012107 236 | H -1.75418742 2.79602215 0.73916087 237 | H -1.89304648 1.59231860 2.08105066 238 | H -2.89489797 1.44268911 0.58371676 239 | 15 240 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 config_type=H_transfer energy=-9392.076011342118 pbc="F F F" 241 | C -0.83391816 0.90755856 0.27964646 242 | C 0.05490458 0.06430782 1.02481919 243 | C 1.02144636 -0.66707773 0.32823259 244 | O 1.11165525 -0.58362138 -0.97733908 245 | C 2.00777171 -1.58022669 0.99031295 246 | O -0.74893741 0.99005094 -0.98516167 247 | C -1.89587549 1.72106728 0.97946434 248 | H -0.01671549 -0.00873587 2.11706575 249 | H 1.89792856 -2.60663693 0.58366354 250 | H 1.87885581 -1.60471460 2.08717876 251 | H 3.03993048 -1.25313707 0.74813745 252 | H 0.32609735 0.11152921 -1.23417421 253 | H -1.75188602 2.79394317 0.73840325 254 | H -1.88715374 1.58657718 2.07668436 255 | H -2.89238901 1.43996517 0.58199771 256 | -------------------------------------------------------------------------------- /dataset_acac/test_dihedral.xyz: -------------------------------------------------------------------------------- 1 | 15 2 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=1.0 config_type=dihedral_scan energy=-9391.927102388827 pbc="F F F" 3 | C -0.84906545 -0.50687163 0.50512793 4 | C -0.18745894 -0.01325738 -0.57662391 5 | C 1.00725402 0.77478043 -0.42030601 6 | O 1.49552572 1.02403078 0.68442132 7 | C 1.64271522 1.28306806 -1.68817505 8 | O -0.43148660 -0.30024574 1.74265629 9 | C -2.09706909 -1.32177779 0.39879463 10 | H -0.55815657 -0.20048888 -1.56926757 11 | H 1.90940351 0.44329429 -2.32672032 12 | H 2.53306029 1.85985850 -1.45313064 13 | H 0.93450285 1.90812859 -2.22838854 14 | H 0.40287724 0.25021548 1.68548532 15 | H -1.93761257 -2.28931802 0.87155053 16 | H -2.38691832 -1.46385011 -0.63686421 17 | H -2.90010303 -0.82376734 0.93940172 18 | 15 19 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=5.0 config_type=dihedral_scan energy=-9391.922470593256 pbc="F F F" 20 | C -0.84906545 -0.50687163 0.50512793 21 | C -0.18745894 -0.01325738 -0.57662391 22 | C 1.00725402 0.77478043 -0.42030601 23 | O 1.53596616 0.96405582 0.67769024 24 | C 1.59570937 1.35244454 -1.68114233 25 | O -0.40987550 -0.33246741 1.74034322 26 | C -2.11873350 -1.28778414 0.40165935 27 | H -0.57932950 -0.16804911 -1.56675356 28 | H 1.84677677 0.54848900 -2.37012022 29 | H 2.48936339 1.92440512 -1.44689964 30 | H 0.86519599 1.99773126 -2.16494853 31 | H 0.43900735 0.19469597 1.68124519 32 | H -1.98183262 -2.26296964 0.86556645 33 | H -2.41985768 -1.41333430 -0.63291429 34 | H -2.90436138 -0.77288589 0.95201937 35 | 15 36 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=9.0 config_type=dihedral_scan energy=-9391.91145193515 pbc="F F F" 37 | C -0.84906545 -0.50687163 0.50512793 38 | C -0.18745894 -0.01325738 -0.57662391 39 | C 1.00725402 0.77478043 -0.42030601 40 | O 1.57650534 0.90492287 0.66595977 41 | C 1.54945676 1.41943980 -1.66939274 42 | O -0.38920321 -0.36398294 1.73734481 43 | C -2.13854513 -1.25481889 0.40563142 44 | H -0.59949693 -0.13640132 -1.56314400 45 | H 1.78416847 0.65248412 -2.40476979 46 | H 2.44600014 1.98726984 -1.43613341 47 | H 0.79867319 2.08082979 -2.09716492 48 | H 0.47299899 0.13950721 1.67580305 49 | H -2.02300978 -2.23672532 0.86100350 50 | H -2.45058952 -1.36420887 -0.62755179 51 | H -2.90677110 -0.72440196 0.96580952 52 | 15 53 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=13.0 config_type=dihedral_scan energy=-9391.894071813233 pbc="F F F" 54 | C -0.84906545 -0.50687163 0.50512793 55 | C -0.18745894 -0.01325738 -0.57662391 56 | C 1.00725402 0.77478043 -0.42030601 57 | O 1.61694574 0.84692004 0.64928707 58 | C 1.50309962 1.48519790 -1.65293705 59 | O -0.36917040 -0.39484669 1.73368570 60 | C -2.15686062 -1.22254774 0.41119527 61 | H -0.61845763 -0.10617908 -1.55856554 62 | H 1.72134933 0.75701626 -2.43154766 63 | H 2.40164993 2.05021324 -1.42058175 64 | H 0.73323130 2.15848818 -2.02450851 65 | H 0.50528965 0.08442371 1.66909369 66 | H -2.06148190 -2.21036738 0.85829252 67 | H -2.48004949 -1.31605883 -0.62011559 68 | H -2.90748703 -0.67784389 0.98152848 69 | 15 70 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=17.0 config_type=dihedral_scan energy=-9391.870424218327 pbc="F F F" 71 | C -0.84906545 -0.50687163 0.50512793 72 | C -0.18745894 -0.01325738 -0.57662391 73 | C 1.00725402 0.77478043 -0.42030601 74 | O 1.65709034 0.79032990 0.62775336 75 | C 1.45716084 1.54915661 -1.63199126 76 | O -0.35007957 -0.42426610 1.72943894 77 | C -2.17318765 -1.19197834 0.41749247 78 | H -0.63677857 -0.07584174 -1.55302739 79 | H 1.65710163 0.86124965 -2.45112463 80 | H 2.35784205 2.11128993 -1.40075878 81 | H 0.67008897 2.23146616 -1.94670104 82 | H 0.53515646 0.03127889 1.66100473 83 | H -2.09685194 -2.18493544 0.85675412 84 | H -2.50687391 -1.27025109 -0.61176843 85 | H -2.90640102 -0.63418093 0.99780864 86 | 15 87 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=21.0 config_type=dihedral_scan energy=-9391.8403289818 pbc="F F F" 88 | C -0.84906545 -0.50687163 0.50512793 89 | C -0.18745894 -0.01325738 -0.57662391 90 | C 1.00725402 0.77478043 -0.42030601 91 | O 1.69674356 0.73542815 0.60146355 92 | C 1.41007482 1.61279183 -1.60599521 93 | O -0.33161797 -0.45275517 1.72470968 94 | C -2.18814182 -1.16241977 0.42610836 95 | H -0.65404901 -0.04706587 -1.54671599 96 | H 1.59481701 0.96725710 -2.46237812 97 | H 2.31005389 2.17590879 -1.37453640 98 | H 0.60508473 2.29764480 -1.86480107 99 | H 0.56328714 -0.02105360 1.65205326 100 | H -2.12898645 -2.15996378 0.85750069 101 | H -2.53404435 -1.22540943 -0.60015829 102 | H -2.90308529 -0.59321343 1.01809617 103 | 15 104 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=25.0 config_type=dihedral_scan energy=-9391.803346027955 pbc="F F F" 105 | C -0.84906545 -0.50687163 0.50512793 106 | C -0.18745894 -0.01325738 -0.57662391 107 | C 1.00725402 0.77478043 -0.42030601 108 | O 1.73571222 0.68248228 0.57054573 109 | C 1.36411767 1.67385586 -1.57576517 110 | O -0.31504227 -0.47943268 1.72001071 111 | C -2.20088170 -1.13569353 0.43417851 112 | H -0.66991086 -0.01990543 -1.53983494 113 | H 1.53230760 1.07162525 -2.46646950 114 | H 2.26365219 2.23743884 -1.34374863 115 | H 0.54347629 2.35880157 -1.77913910 116 | H 0.58820232 -0.07110050 1.64317711 117 | H -2.15701033 -2.13760080 0.85717336 118 | H -2.55756609 -1.18356922 -0.58920490 119 | H -2.89905296 -0.55735695 1.03730142 120 | 15 121 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=29.0 config_type=dihedral_scan energy=-9391.759553940601 pbc="F F F" 122 | C -0.84906545 -0.50687163 0.50512793 123 | C -0.18745894 -0.01325738 -0.57662391 124 | C 1.00725402 0.77478043 -0.42030601 125 | O 1.77380646 0.63175022 0.53515052 126 | C 1.31848446 1.73321994 -1.54089560 127 | O -0.30035786 -0.50419913 1.71552408 128 | C -2.21172242 -1.11168297 0.44199651 129 | H -0.68432883 0.00531468 -1.53273562 130 | H 1.46905724 1.17592712 -2.46347688 131 | H 2.21734696 2.29742082 -1.30779169 132 | H 0.48361573 2.41518716 -1.68856147 133 | H 0.61004036 -0.11868670 1.63487254 134 | H -2.18136112 -2.11757356 0.85661254 135 | H -2.57843924 -1.14497115 -0.57841797 136 | H -2.89429344 -0.52614513 1.05597201 137 | 15 138 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=33.0 config_type=dihedral_scan energy=-9391.70937390084 pbc="F F F" 139 | C -0.84906545 -0.50687163 0.50512793 140 | C -0.18745894 -0.01325738 -0.57662391 141 | C 1.00725402 0.77478043 -0.42030601 142 | O 1.81084070 0.58347914 0.49545037 143 | C 1.27382847 1.79067490 -1.50134670 144 | O -0.28812473 -0.52694341 1.71158344 145 | C -2.22082219 -1.09053454 0.44819714 146 | H -0.69725330 0.02854824 -1.52560430 147 | H 1.40246702 1.28036867 -2.45397898 148 | H 2.17378358 2.35297389 -1.26779171 149 | H 0.42791821 2.46909190 -1.59088301 150 | H 0.62828074 -0.16332295 1.62805846 151 | H -2.20306226 -2.09961128 0.85569634 152 | H -2.59485005 -1.11100488 -0.56992052 153 | H -2.89024816 -0.49876956 1.07065378 154 | 15 155 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=37.0 config_type=dihedral_scan energy=-9391.65329556556 pbc="F F F" 156 | C -0.84906545 -0.50687163 0.50512793 157 | C -0.18745894 -0.01325738 -0.57662391 158 | C 1.00725402 0.77478043 -0.42030601 159 | O 1.84663450 0.53790421 0.45163868 160 | C 1.22849446 1.84668689 -1.45682063 161 | O -0.27776804 -0.54692790 1.70827536 162 | C -2.22813170 -1.07284558 0.45554215 163 | H -0.70876882 0.04933709 -1.51860019 164 | H 1.34150888 1.38444064 -2.43566188 165 | H 2.12518627 2.41245571 -1.21924588 166 | H 0.36945794 2.51339015 -1.49288206 167 | H 0.64364671 -0.20427901 1.62239992 168 | H -2.21929965 -2.08539521 0.85463152 169 | H -2.61136416 -1.08022526 -0.55930095 170 | H -2.88458342 -0.47791753 1.08872883 171 | 15 172 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=41.0 config_type=dihedral_scan energy=-9391.591573671925 pbc="F F F" 173 | C -0.84906545 -0.50687163 0.50512793 174 | C -0.18745894 -0.01325738 -0.57662391 175 | C 1.00725402 0.77478043 -0.42030601 176 | O 1.88101348 0.49524747 0.40392891 177 | C 1.18516051 1.90018998 -1.40754304 178 | O -0.27045598 -0.56415389 1.70615257 179 | C -2.23374228 -1.05889685 0.46033564 180 | H -0.71859519 0.06720044 -1.51206089 181 | H 1.27592805 1.48823254 -2.41088135 182 | H 2.08192081 2.46474313 -1.16733148 183 | H 0.31761732 2.55635429 -1.38644895 184 | H 0.65504692 -0.24105238 1.61961947 185 | H -2.23280805 -2.07407243 0.85279609 186 | H -2.62260920 -1.05580457 -0.55237178 187 | H -2.88076477 -0.46158710 1.10096364 188 | 15 189 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=45.0 config_type=dihedral_scan energy=-9391.524558718093 pbc="F F F" 190 | C -0.84906545 -0.50687163 0.50512793 191 | C -0.18745894 -0.01325738 -0.57662391 192 | C 1.00725402 0.77478043 -0.42030601 193 | O 1.91381015 0.45571674 0.35255350 194 | C 1.14285589 1.95046405 -1.35471724 195 | O -0.26634628 -0.57684012 1.70563886 196 | C -2.23696797 -1.05071089 0.46350850 197 | H -0.72622645 0.08162744 -1.50661894 198 | H 1.22086871 1.58796174 -2.37810547 199 | H 2.03459971 2.51944971 -1.10643490 200 | H 0.26404515 2.58793538 -1.28555810 201 | H 0.66237515 -0.27143656 1.61997327 202 | H -2.23895527 -2.07004799 0.84508049 203 | H -2.63221238 -1.03506845 -0.54659911 204 | H -2.87673791 -0.45677564 1.11442273 205 | 15 206 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=49.0 config_type=dihedral_scan energy=-9391.454594548773 pbc="F F F" 207 | C -0.84906545 -0.50687163 0.50512793 208 | C -0.18745894 -0.01325738 -0.57662391 209 | C 1.00725402 0.77478043 -0.42030601 210 | O 1.94486473 0.41950460 0.29776273 211 | C 1.10100962 1.99922145 -1.29582182 212 | O -0.26482440 -0.58642879 1.70640915 213 | C -2.23915499 -1.04522673 0.46515871 214 | H -0.73256292 0.09331692 -1.50189483 215 | H 1.14475244 1.69126397 -2.33891687 216 | H 1.99732293 2.56202056 -1.04997812 217 | H 0.22084667 2.62446057 -1.16226397 218 | H 0.66637536 -0.29651684 1.62340376 219 | H -2.24446816 -2.06536289 0.84449809 220 | H -2.63607740 -1.02589366 -0.54419486 221 | H -2.87555197 -0.45016952 1.11833398 222 | 15 223 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=53.0 config_type=dihedral_scan energy=-9391.382667430993 pbc="F F F" 224 | C -0.84906545 -0.50687163 0.50512793 225 | C -0.18745894 -0.01325738 -0.57662391 226 | C 1.00725402 0.77478043 -0.42030601 227 | O 1.97402592 0.38678749 0.23982355 228 | C 1.06049339 2.04546356 -1.23140744 229 | O -0.26555688 -0.59302586 1.70833435 230 | C -2.24056161 -1.04212421 0.46554686 231 | H -0.73724900 0.10238672 -1.49815267 232 | H 1.07396793 1.79337998 -2.29022306 233 | H 1.95895930 2.60439792 -0.98459371 234 | H 0.17886215 2.65246899 -1.03725981 235 | H 0.66763840 -0.31678981 1.62935913 236 | H -2.24783660 -2.06332846 0.84197257 237 | H -2.63875721 -1.01899601 -0.54321546 238 | H -2.87483985 -0.44736659 1.12105881 239 | 15 240 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=57.0 config_type=dihedral_scan energy=-9391.309131304964 pbc="F F F" 241 | C -0.84906545 -0.50687163 0.50512793 242 | C -0.18745894 -0.01325738 -0.57662391 243 | C 1.00725402 0.77478043 -0.42030601 244 | O 2.00115166 0.35772478 0.17901823 245 | C 1.02206780 2.08816978 -1.16254439 246 | O -0.26861563 -0.59412365 1.71189331 247 | C -2.23922332 -1.04611148 0.46495114 248 | H -0.73968619 0.10718152 -1.49612073 249 | H 1.01443580 1.89230663 -2.23329583 250 | H 1.91847965 2.64681908 -0.90773304 251 | H 0.13643213 2.66991642 -0.91654504 252 | H 0.66583525 -0.32838812 1.63822274 253 | H -2.24251826 -2.06924967 0.83623257 254 | H -2.63886869 -1.01971807 -0.54311996 255 | H -2.87449955 -0.45670042 1.12429082 256 | 15 257 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=61.0 config_type=dihedral_scan energy=-9391.236699226773 pbc="F F F" 258 | C -0.84906545 -0.50687163 0.50512793 259 | C -0.18745894 -0.01325738 -0.57662391 260 | C 1.00725402 0.77478043 -0.42030601 261 | O 2.02610979 0.33245808 0.11564300 262 | C 0.98418779 2.12868567 -1.08608050 263 | O -0.27256296 -0.59473326 1.71575034 264 | C -2.23855552 -1.04855944 0.46318714 265 | H -0.74091877 0.11061141 -1.49489683 266 | H 0.93693492 1.99411169 -2.16520013 267 | H 1.88550947 2.68057426 -0.83389186 268 | H 0.10407303 2.68668565 -0.77404080 269 | H 0.66298904 -0.33818154 1.64790719 270 | H -2.24100050 -2.07200861 0.83357770 271 | H -2.63696674 -1.02207709 -0.54534419 272 | H -2.87562620 -0.46040589 1.12192922 273 | 15 274 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=65.0 config_type=dihedral_scan energy=-9391.164823935962 pbc="F F F" 275 | C -0.84906545 -0.50687163 0.50512793 276 | C -0.18745894 -0.01325738 -0.57662391 277 | C 1.00725402 0.77478043 -0.42030601 278 | O 2.04877871 0.31111048 0.05000662 279 | C 0.95024898 2.16427199 -1.00662245 280 | O -0.27991512 -0.58631341 1.72185058 281 | C -2.23403965 -1.06048817 0.45939850 282 | H -0.73849897 0.10666274 -1.49664954 283 | H 0.86268002 2.09043755 -2.08907796 284 | H 1.85707598 2.70873357 -0.75797777 285 | H 0.07885140 2.69596679 -0.63070540 286 | H 0.65556535 -0.33366349 1.66183901 287 | H -2.22836293 -2.08455155 0.82800126 288 | H -2.63033021 -1.03624649 -0.54998832 289 | H -2.87781319 -0.47908076 1.11750274 290 | 15 291 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=69.0 config_type=dihedral_scan energy=-9391.096599202194 pbc="F F F" 292 | C -0.84906545 -0.50687163 0.50512793 293 | C -0.18745894 -0.01325738 -0.57662391 294 | C 1.00725402 0.77478043 -0.42030601 295 | O 2.06904799 0.29378599 -0.01757112 296 | C 0.91794555 2.19612553 -0.92040987 297 | O -0.28730378 -0.57571919 1.72801419 298 | C -2.22870012 -1.07427804 0.45611381 299 | H -0.73415574 0.09973262 -1.49983505 300 | H 0.78367948 2.18543846 -2.00051844 301 | H 1.83158202 2.73249040 -0.67911706 302 | H 0.06028236 2.69728439 -0.47690518 303 | H 0.64768065 -0.32465743 1.67533370 304 | H -2.21348591 -2.09894165 0.82283939 305 | H -2.62325792 -1.05262428 -0.55398743 306 | H -2.87953345 -0.50046972 1.11389043 307 | 15 308 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=73.0 config_type=dihedral_scan energy=-9391.033535205202 pbc="F F F" 309 | C -0.84906545 -0.50687163 0.50512793 310 | C -0.18745894 -0.01325738 -0.57662391 311 | C 1.00725402 0.77478043 -0.42030601 312 | O 2.08681887 0.28056900 -0.08676101 313 | C 0.88851767 2.22350978 -0.82733732 314 | O -0.29649767 -0.55884344 1.73516202 315 | C -2.22108345 -1.09296905 0.45254539 316 | H -0.72545569 0.08502553 -1.50615429 317 | H 0.66813176 2.27916861 -1.89165189 318 | H 1.82044726 2.74437088 -0.62515035 319 | H 0.07076352 2.69657336 -0.28759706 320 | H 0.63714828 -0.30564174 1.69019764 321 | H -2.19170815 -2.12024436 0.81116125 322 | H -2.61634916 -1.06955765 -0.55719968 323 | H -2.87933054 -0.53306320 1.11480764 324 | 15 325 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=77.0 config_type=dihedral_scan energy=-9390.976088420804 pbc="F F F" 326 | C -0.84906545 -0.50687163 0.50512793 327 | C -0.18745894 -0.01325738 -0.57662391 328 | C 1.00725402 0.77478043 -0.42030601 329 | O 2.10200478 0.27152391 -0.15722596 330 | C 0.86007843 2.24633818 -0.72247301 331 | O -0.30714650 -0.53617763 1.74292128 332 | C -2.21090984 -1.11654127 0.44919084 333 | H -0.71210004 0.06199235 -1.51536740 334 | H 0.54254689 2.37235151 -1.75556838 335 | H 1.80733599 2.75606135 -0.56890564 336 | H 0.09535212 2.67940147 -0.08048767 337 | H 0.62432573 -0.27736962 1.70568790 338 | H -2.16437883 -2.14408219 0.80531529 339 | H -2.60464543 -1.09825232 -0.56122050 340 | H -2.87980225 -0.56957542 1.11152229 341 | 15 342 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=81.0 config_type=dihedral_scan energy=-9390.92467052206 pbc="F F F" 343 | C -0.84906545 -0.50687163 0.50512793 344 | C -0.18745894 -0.01325738 -0.57662391 345 | C 1.00725402 0.77478043 -0.42030601 346 | O 2.11453174 0.26669479 -0.22862266 347 | C 0.83597625 2.26230344 -0.61004703 348 | O -0.32213360 -0.50354572 1.75205698 349 | C -2.19678795 -1.14724441 0.44496690 350 | H -0.69096124 0.02597520 -1.52840185 351 | H 0.42500182 2.45695540 -1.59838040 352 | H 1.79220725 2.76753570 -0.50471202 353 | H 0.13111837 2.64416547 0.12648756 354 | H 0.60524172 -0.23219061 1.72398907 355 | H -2.12847089 -2.17367527 0.80086913 356 | H -2.58719494 -1.13819374 -0.56683425 357 | H -2.87998875 -0.61545725 1.10494533 358 | 15 359 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=85.0 config_type=dihedral_scan energy=-9390.880610463126 pbc="F F F" 360 | C -0.84906545 -0.50687163 0.50512793 361 | C -0.18745894 -0.01325738 -0.57662391 362 | C 1.00725402 0.77478043 -0.42030601 363 | O 2.12433870 0.26610515 -0.30060327 364 | C 0.81598765 2.27021533 -0.48938807 365 | O -0.34427110 -0.45810857 1.76247828 366 | C -2.17655612 -1.18820638 0.43942785 367 | H -0.65851499 -0.02894600 -1.54477815 368 | H 0.35267308 2.53162532 -1.43848893 369 | H 1.77127877 2.77923909 -0.39385147 370 | H 0.14457584 2.58688127 0.30712738 371 | H 0.57577397 -0.16440978 1.74611767 372 | H -2.07910825 -2.21184147 0.79678590 373 | H -2.56134572 -1.19282031 -0.57455785 374 | H -2.87904215 -0.67639475 1.09483363 375 | 15 376 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=89.0 config_type=dihedral_scan energy=-9390.848420014721 pbc="F F F" 377 | C -0.84906545 -0.50687163 0.50512793 378 | C -0.18745894 -0.01325738 -0.57662391 379 | C 1.00725402 0.77478043 -0.42030601 380 | O 2.13137791 0.26975789 -0.37281713 381 | C 0.80129972 2.26838012 -0.35329128 382 | O -0.37951622 -0.39279594 1.77384388 383 | C -2.14587763 -1.24449430 0.43341950 384 | H -0.60681366 -0.11562347 -1.56241886 385 | H 0.30555655 2.60238524 -1.26262720 386 | H 1.75347292 2.78055684 -0.24398059 387 | H 0.14975574 2.50807979 0.48563802 388 | H 0.52675434 -0.06052863 1.77264585 389 | H -2.00760514 -2.26217571 0.79446909 390 | H -2.52291711 -1.26934580 -0.58313686 391 | H -2.87366966 -0.76079924 1.08236393 392 | 15 393 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=93.0 config_type=dihedral_scan energy=-9390.832673462268 pbc="F F F" 394 | C -0.84906545 -0.50687163 0.50512793 395 | C -0.18745894 -0.01325738 -0.57662391 396 | C 1.00725402 0.77478043 -0.42030601 397 | O 2.13561505 0.27763519 -0.44491240 398 | C 0.79553054 2.25578226 -0.21577339 399 | O -0.43165705 -0.31436432 1.78320324 400 | C -2.10356911 -1.31374563 0.42573271 401 | H -0.53647990 -0.22901067 -1.57130370 402 | H 0.35424123 2.67221533 -1.11983750 403 | H 1.73958525 2.75392517 -0.01131295 404 | H 0.09393563 2.42331625 0.59956713 405 | H 0.44927134 0.07865272 1.80093596 406 | H -1.91531532 -2.31954469 0.79756589 407 | H -2.46640480 -1.36848548 -0.59479853 408 | H -2.86342700 -0.86398762 1.06205114 409 | 15 410 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=97.0 config_type=dihedral_scan energy=-9390.835667150819 pbc="F F F" 411 | C -0.84906545 -0.50687163 0.50512793 412 | C -0.18745894 -0.01325738 -0.57662391 413 | C 1.00725402 0.77478043 -0.42030601 414 | O 2.13702949 0.28969869 -0.51653785 415 | C 0.79778553 2.23661184 -0.09903757 416 | O -0.47554098 -0.26233615 1.78702492 417 | C -2.06799309 -1.36611423 0.41894476 418 | H -0.48117761 -0.31330627 -1.56761935 419 | H 0.43619947 2.73128624 -0.99977970 420 | H 1.73108716 2.70098333 0.20898284 421 | H 0.03642292 2.35724872 0.66896659 422 | H 0.37824695 0.18545734 1.81888302 423 | H -1.84067267 -2.36176783 0.79644549 424 | H -2.41967689 -1.44070629 -0.60422196 425 | H -2.85090005 -0.94621904 1.04758192 426 | 15 427 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=101.0 config_type=dihedral_scan energy=-9390.850443568817 pbc="F F F" 428 | C -0.84906545 -0.50687163 0.50512793 429 | C -0.18745894 -0.01325738 -0.57662391 430 | C 1.00725402 0.77478043 -0.42030601 431 | O 2.13561433 0.30588960 -0.58734453 432 | C 0.80683953 2.21470403 -0.00213393 433 | O -0.50406062 -0.23539968 1.78820307 434 | C -2.04302850 -1.40022633 0.41409546 435 | H -0.44689598 -0.36311735 -1.56116665 436 | H 0.53378300 2.77974455 -0.89317710 437 | H 1.72665933 2.63066561 0.40154453 438 | H -0.00911225 2.31164431 0.71046311 439 | H 0.32736777 0.25204299 1.82892198 440 | H -1.78821511 -2.38958377 0.79080988 441 | H -2.38968673 -1.48387035 -0.61006442 442 | H -2.83895548 -1.00398262 1.04166443 443 | 15 444 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=105.0 config_type=dihedral_scan energy=-9390.870444591652 pbc="F F F" 445 | C -0.84906545 -0.50687163 0.50512793 446 | C -0.18745894 -0.01325738 -0.57662391 447 | C 1.00725402 0.77478043 -0.42030601 448 | O 2.13137648 0.32612906 -0.65698747 449 | C 0.81946269 2.18815283 0.08974067 450 | O -0.52014394 -0.22566866 1.78874784 451 | C -2.02923507 -1.41814086 0.40870057 452 | H -0.42775153 -0.39022560 -1.55621998 453 | H 0.64996667 2.82366762 -0.77962811 454 | H 1.71718808 2.53962016 0.59301968 455 | H -0.05072371 2.27461396 0.73580786 456 | H 0.29537990 0.28761377 1.83558642 457 | H -1.76010889 -2.40530233 0.78127205 458 | H -2.37345322 -1.50268054 -0.61621083 459 | H -2.83153735 -1.03681243 1.03736304 460 | 15 461 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=109.0 config_type=dihedral_scan energy=-9390.893095005236 pbc="F F F" 462 | C -0.84906545 -0.50687163 0.50512793 463 | C -0.18745894 -0.01325738 -0.57662391 464 | C 1.00725402 0.77478043 -0.42030601 465 | O 2.12433658 0.35031845 -0.72512737 466 | C 0.83688054 2.15804400 0.17612514 467 | O -0.53235011 -0.22039961 1.78893686 468 | C -2.01780888 -1.43259108 0.40405759 469 | H -0.41466936 -0.40774537 -1.55254462 470 | H 0.78585864 2.85962207 -0.65681487 471 | H 1.70165021 2.42776727 0.77874459 472 | H -0.08371019 2.25109138 0.74649965 473 | H 0.26897410 0.31457203 1.84070222 474 | H -1.73619502 -2.41847776 0.77088782 475 | H -2.36164864 -1.51601253 -0.62106033 476 | H -2.82418368 -1.06490720 1.03557518 477 | 15 478 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=113.0 config_type=dihedral_scan energy=-9390.917462220375 pbc="F F F" 479 | C -0.84906545 -0.50687163 0.50512793 480 | C -0.18745894 -0.01325738 -0.57662391 481 | C 1.00725402 0.77478043 -0.42030601 482 | O 2.11452891 0.37833993 -0.79143228 483 | C 0.85904523 2.12330329 0.26045556 484 | O -0.54602789 -0.21430414 1.78897946 485 | C -2.00545956 -1.44787326 0.39896105 486 | H -0.40348991 -0.42171444 -1.54939837 487 | H 0.94964659 2.88369322 -0.51524072 488 | H 1.67102458 2.28943223 0.96630081 489 | H -0.10854142 2.24374894 0.74043148 490 | H 0.23971297 0.34302862 1.84570260 491 | H -1.71059376 -2.43125383 0.76221526 492 | H -2.34680432 -1.53244205 -0.62688746 493 | H -2.81745891 -1.09412628 1.03119604 494 | 15 495 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=117.0 config_type=dihedral_scan energy=-9390.94428558605 pbc="F F F" 496 | C -0.84906545 -0.50687163 0.50512793 497 | C -0.18745894 -0.01325738 -0.57662391 498 | C 1.00725402 0.77478043 -0.42030601 499 | O 2.10200128 0.41005697 -0.85557915 500 | C 0.88337198 2.08531157 0.33869947 501 | O -0.55402544 -0.21606788 1.78938099 502 | C -1.99955187 -1.45503879 0.39341341 503 | H -0.39892783 -0.42619077 -1.54837422 504 | H 1.09414275 2.88753161 -0.36799200 505 | H 1.64030403 2.14911857 1.11950039 506 | H -0.11203808 2.23991948 0.74648800 507 | H 0.22270092 0.35335734 1.85129929 508 | H -1.69875488 -2.43805983 0.75284253 509 | H -2.33919281 -1.53770942 -0.63313853 510 | H -2.81449524 -1.10943950 1.02633797 511 | 15 512 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=121.0 config_type=dihedral_scan energy=-9390.972710890237 pbc="F F F" 513 | C -0.84906545 -0.50687163 0.50512793 514 | C -0.18745894 -0.01325738 -0.57662391 515 | C 1.00725402 0.77478043 -0.42030601 516 | O 2.08681471 0.44531506 -0.91725547 517 | C 0.90860122 2.04720504 0.40659725 518 | O -0.55616474 -0.22593162 1.79034156 519 | C -2.00031958 -1.45407033 0.38700581 520 | H -0.40003238 -0.42277264 -1.54933131 521 | H 1.19389451 2.87591891 -0.24052908 522 | H 1.63016467 2.02963271 1.22322850 523 | H -0.09612347 2.22858035 0.77904969 524 | H 0.21865006 0.34549900 1.85825575 525 | H -1.70024209 -2.43949257 0.74040436 526 | H -2.33967241 -1.53038365 -0.64012486 527 | H -2.81532437 -1.11216272 1.02185596 528 | 15 529 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=125.0 config_type=dihedral_scan energy=-9390.999582079785 pbc="F F F" 530 | C -0.84906545 -0.50687163 0.50512793 531 | C -0.18745894 -0.01325738 -0.57662391 532 | C 1.00725402 0.77478043 -0.42030601 533 | O 2.06904318 0.48394243 -0.97616076 534 | C 0.93457792 2.00825137 0.46773939 535 | O -0.55139612 -0.24328726 1.79148139 536 | C -2.00711843 -1.44579642 0.38178539 537 | H -0.40669464 -0.41253606 -1.55171376 538 | H 1.26565910 2.85663005 -0.12998407 539 | H 1.63691792 1.92413502 1.29738597 540 | H -0.07080793 2.20808622 0.82885986 541 | H 0.22837871 0.32070432 1.86507057 542 | H -1.71351586 -2.43571016 0.72805521 543 | H -2.34864603 -1.51258019 -0.64524903 544 | H -2.81885481 -1.10288482 1.02029553 545 | 15 546 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=129.0 config_type=dihedral_scan energy=-9391.024894243286 pbc="F F F" 547 | C -0.84906545 -0.50687163 0.50512793 548 | C -0.18745894 -0.01325738 -0.57662391 549 | C 1.00725402 0.77478043 -0.42030601 550 | O 2.04877328 0.52575088 -1.03200804 551 | C 0.96265055 1.96872368 0.52340028 552 | O -0.54703528 -0.26120769 1.79250828 553 | C -2.01447634 -1.43664217 0.37593177 554 | H -0.41421424 -0.40060317 -1.55444233 555 | H 1.32995783 2.83145622 -0.03091876 556 | H 1.65184748 1.82471220 1.35625445 557 | H -0.03994770 2.18564148 0.88249126 558 | H 0.23795872 0.29471981 1.87205760 559 | H -1.72759872 -2.43146320 0.71370357 560 | H -2.35866770 -1.49272896 -0.65083318 561 | H -2.82241247 -1.09302691 1.01883869 562 | 15 563 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=133.0 config_type=dihedral_scan energy=-9391.047708507209 pbc="F F F" 564 | C -0.84906545 -0.50687163 0.50512793 565 | C -0.18745894 -0.01325738 -0.57662391 566 | C 1.00725402 0.77478043 -0.42030601 567 | O 2.02610377 0.57053672 -1.08452523 568 | C 0.99235887 1.92746296 0.57547129 569 | O -0.54095766 -0.28165911 1.79345938 570 | C -2.02403055 -1.42458342 0.37025261 571 | H -0.42369033 -0.38588582 -1.55752378 572 | H 1.38907779 2.80142193 0.06049302 573 | H 1.67323681 1.72755103 1.40393035 574 | H -0.00494877 2.15944952 0.94003549 575 | H 0.25106465 0.26333184 1.87900020 576 | H -1.74605443 -2.42511317 0.69854730 577 | H -2.37132350 -1.46809520 -0.65604022 578 | H -2.82723452 -1.07923914 1.01814861 579 | 15 580 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=137.0 config_type=dihedral_scan energy=-9391.067390515293 pbc="F F F" 581 | C -0.84906545 -0.50687163 0.50512793 582 | C -0.18745894 -0.01325738 -0.57662391 583 | C 1.00725402 0.77478043 -0.42030601 584 | O 2.00114508 0.61808178 -1.13345646 585 | C 1.02443016 1.88339338 0.62536683 586 | O -0.53342389 -0.30493694 1.79417597 587 | C -2.03570964 -1.40945331 0.36439810 588 | H -0.43499972 -0.36867458 -1.56071656 589 | H 1.44734459 2.76625815 0.14784487 590 | H 1.69920113 1.62910522 1.44415096 591 | H 0.03421742 2.12916308 1.00024293 592 | H 0.26781644 0.22542531 1.88561104 593 | H -1.76862841 -2.41668864 0.68106923 594 | H -2.38727558 -1.43787557 -0.66094276 595 | H -2.83252390 -1.06173641 1.01886868 596 | 15 597 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=141.0 config_type=dihedral_scan energy=-9391.083607456445 pbc="F F F" 598 | C -0.84906545 -0.50687163 0.50512793 599 | C -0.18745894 -0.01325738 -0.57662391 600 | C 1.00725402 0.77478043 -0.42030601 601 | O 1.97401881 0.66815440 -1.17856336 602 | C 1.05879077 1.83654499 0.67277789 603 | O -0.52406129 -0.33111574 1.79446704 604 | C -2.04990766 -1.39052757 0.35893764 605 | H -0.44816379 -0.34878272 -1.56390175 606 | H 1.50444956 2.72651721 0.23044884 607 | H 1.73011450 1.52972382 1.47650091 608 | H 0.07751686 2.09413583 1.06302423 609 | H 0.28844178 0.18083248 1.89120614 610 | H -1.79617394 -2.40561123 0.66122274 611 | H -2.40745574 -1.40053319 -0.66465601 612 | H -2.83808309 -1.03980905 1.02219885 613 | 15 614 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=145.0 config_type=dihedral_scan energy=-9391.096728199022 pbc="F F F" 615 | C -0.84906545 -0.50687163 0.50512793 616 | C -0.18745894 -0.01325738 -0.57662391 617 | C 1.00725402 0.77478043 -0.42030601 618 | O 1.94485712 0.72051064 -1.21962615 619 | C 1.09533665 1.78729733 0.71720610 620 | O -0.51427930 -0.35846666 1.79427702 621 | C -2.06532319 -1.36928245 0.35398378 622 | H -0.46216065 -0.32735099 -1.56679816 623 | H 1.56220721 2.68226032 0.30802831 624 | H 1.76426039 1.42953313 1.50184701 625 | H 0.12456004 2.05574319 1.12606399 626 | H 0.31033599 0.13276735 1.89564217 627 | H -1.82653404 -2.39247839 0.64072883 628 | H -2.42942499 -1.35927480 -0.66727518 629 | H -2.84364795 -1.01511037 1.02695915 630 | 15 631 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=149.0 config_type=dihedral_scan energy=-9391.106896074041 pbc="F F F" 632 | C -0.84906545 -0.50687163 0.50512793 633 | C -0.18745894 -0.01325738 -0.57662391 634 | C 1.00725402 0.77478043 -0.42030601 635 | O 1.91380208 0.77489543 -1.25644480 636 | C 1.13424258 1.73473019 0.75920374 637 | O -0.50411898 -0.38745494 1.79353136 638 | C -2.08139137 -1.34631346 0.34947525 639 | H -0.47801197 -0.30333842 -1.56926862 640 | H 1.62273551 2.63227873 0.38221974 641 | H 1.80043902 1.32616418 1.52119241 642 | H 0.17552391 2.01399997 1.18898099 643 | H 0.33232637 0.08239967 1.89902127 644 | H -1.85859535 -2.37752882 0.61991123 645 | H -2.45211004 -1.31534079 -0.66895675 646 | H -2.84905010 -0.98870469 1.03279794 647 | 15 648 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=153.0 config_type=dihedral_scan energy=-9391.114611656776 pbc="F F F" 649 | C -0.84906545 -0.50687163 0.50512793 650 | C -0.18745894 -0.01325738 -0.57662391 651 | C 1.00725402 0.77478043 -0.42030601 652 | O 1.88100499 0.83104382 -1.28883992 653 | C 1.17633521 1.67865652 0.79828608 654 | O -0.49468917 -0.41662408 1.79238220 655 | C -2.09754373 -1.32236376 0.34540388 656 | H -0.49396687 -0.27864675 -1.57107432 657 | H 1.68799547 2.57602177 0.45279234 658 | H 1.83819047 1.21849203 1.53434716 659 | H 0.23135761 1.96932133 1.25050426 660 | H 0.35345979 0.03077967 1.90166087 661 | H -1.89152098 -2.36121438 0.59946943 662 | H -2.47444779 -1.27001303 -0.66984817 663 | H -2.85432603 -0.96137147 1.03900183 664 | 15 665 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=157.0 config_type=dihedral_scan energy=-9391.11999298706 pbc="F F F" 666 | C -0.84906545 -0.50687163 0.50512793 667 | C -0.18745894 -0.01325738 -0.57662391 668 | C 1.00725402 0.77478043 -0.42030601 669 | O 1.84662563 0.88868224 -1.31665368 670 | C 1.22028698 1.62000625 0.83369491 671 | O -0.48539009 -0.44590323 1.79060895 672 | C -2.11424559 -1.29658561 0.34235063 673 | H -0.50996450 -0.25303607 -1.57227702 674 | H 1.75498349 2.51473995 0.51741000 675 | H 1.87706233 1.10983824 1.54087592 676 | H 0.29085767 1.92167810 1.31051673 677 | H 0.37479572 -0.02286536 1.90248653 678 | H -1.92565878 -2.34321000 0.57738274 679 | H -2.49897186 -1.22039523 -0.66842945 680 | H -2.85813930 -0.93326190 1.04854264 681 | 15 682 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=161.0 config_type=dihedral_scan energy=-9391.125449015757 pbc="F F F" 683 | C -0.84906545 -0.50687163 0.50512793 684 | C -0.18745894 -0.01325738 -0.57662391 685 | C 1.00725402 0.77478043 -0.42030601 686 | O 1.81083149 0.94752989 -1.33975059 687 | C 1.27061348 1.55393166 0.86715199 688 | O -0.48080688 -0.47232502 1.78927710 689 | C -2.12791116 -1.27454326 0.33757907 690 | H -0.52537559 -0.22819672 -1.57261407 691 | H 1.83703202 2.43934586 0.58124387 692 | H 1.91509776 0.98759215 1.54230814 693 | H 0.36028201 1.87312726 1.36910336 694 | H 0.38867273 -0.07023512 1.90588164 695 | H -1.95524852 -2.32663123 0.56021824 696 | H -2.51516540 -1.18085763 -0.67073214 697 | H -2.86353454 -0.90752124 1.05044634 698 | 15 699 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=165.0 config_type=dihedral_scan energy=-9391.129125749392 pbc="F F F" 700 | C -0.84906545 -0.50687163 0.50512793 701 | C -0.18745894 -0.01325738 -0.57662391 702 | C 1.00725402 0.77478043 -0.42030601 703 | O 1.77379697 1.00730008 -1.35801811 704 | C 1.32340955 1.48445951 0.89565397 705 | O -0.47654848 -0.49801580 1.78762700 706 | C -2.14192366 -1.25116086 0.33392719 707 | H -0.54093150 -0.20271793 -1.57222836 708 | H 1.92209079 2.35706141 0.63718226 709 | H 1.95323990 0.86317129 1.53544982 710 | H 0.43490500 1.82129582 1.42482717 711 | H 0.40178173 -0.11706441 1.90822133 712 | H -1.98624239 -2.30840017 0.54439279 713 | H -2.53180134 -1.13988713 -0.67154969 714 | H -2.86846219 -0.87974487 1.05379596 715 | 15 716 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=169.0 config_type=dihedral_scan energy=-9391.132345690416 pbc="F F F" 717 | C -0.84906545 -0.50687163 0.50512793 718 | C -0.18745894 -0.01325738 -0.57662391 719 | C 1.00725402 0.77478043 -0.42030601 720 | O 1.73570248 1.06770161 -1.37136725 721 | C 1.37971717 1.41045240 0.91899334 722 | O -0.47503584 -0.52014501 1.78630621 723 | C -2.15425530 -1.22979366 0.33021965 724 | H -0.55557318 -0.17840200 -1.57110547 725 | H 2.01449411 2.26433585 0.68504246 726 | H 1.98906550 0.73357271 1.52111637 727 | H 0.51684590 1.76838316 1.47643935 728 | H 0.41032459 -0.15763491 1.91162528 729 | H -2.01420777 -2.29122500 0.53034431 730 | H -2.54551734 -1.10313690 -0.67285553 731 | H -2.87302245 -0.85423297 1.05570332 732 | 15 733 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=173.0 config_type=dihedral_scan energy=-9391.135973194108 pbc="F F F" 734 | C -0.84906545 -0.50687163 0.50512793 735 | C -0.18745894 -0.01325738 -0.57662391 736 | C 1.00725402 0.77478043 -0.42030601 737 | O 1.69673363 1.12844020 -1.37973298 738 | C 1.44040952 1.33061282 0.93651014 739 | O -0.47649083 -0.53777809 1.78563757 740 | C -2.16478029 -1.21093616 0.32630903 741 | H -0.56920877 -0.15533303 -1.56940747 742 | H 2.11590065 2.15847163 0.72352927 743 | H 2.02170608 0.59696260 1.49844445 744 | H 0.60851756 1.71406954 1.52380429 745 | H 0.41391434 -0.19021203 1.91672979 746 | H -2.03888400 -2.27564944 0.51823732 747 | H -2.55594596 -1.07148287 -0.67505552 748 | H -2.87743692 -0.83130490 1.05569347 749 | 15 750 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 dihedral_angle=177.0 config_type=dihedral_scan energy=-9391.143382199763 pbc="F F F" 751 | C -0.84906545 -0.50687163 0.50512793 752 | C -0.18745894 -0.01325738 -0.57662391 753 | C 1.00725402 0.77478043 -0.42030601 754 | O 1.65708026 1.18921995 -1.38307453 755 | C 1.50996528 1.24034299 0.94686814 756 | O -0.48860368 -0.53957787 1.78808025 757 | C -2.16664604 -1.20748846 0.31947023 758 | H -0.57833780 -0.13956249 -1.56786591 759 | H 2.24129747 2.02332549 0.74857797 760 | H 2.04311246 0.44367116 1.46909575 761 | H 0.72085918 1.66743145 1.56328784 762 | H 0.39856295 -0.18875898 1.93100386 763 | H -2.04343096 -2.27269274 0.51052366 764 | H -2.55411300 -1.06625445 -0.68303070 765 | H -2.88129493 -0.82750115 1.04666466 766 | -------------------------------------------------------------------------------- /dataset_ethanol.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/29e6d467317e4b5967b7ea5cbee54de953fa0d45/dataset_ethanol.tar.gz -------------------------------------------------------------------------------- /dataset_ethanol/README.md: -------------------------------------------------------------------------------- 1 | # Ethanol dataset 2 | 3 | units: Å, eV, eV / Å 4 | 5 | ## QM method: 6 | Orca 4.2, density functional theory, PBE exchange correlation functional, def2-SVP basis set, VeryTightSCF, Grid 7, NoFinalGrid 7 | 8 | For the dissociation curve the DFT calculation uses open shell UHF-PBE and basin hopping to find the lowest energy dissociation curve. 9 | 10 | ## Data description 11 | 12 | In the training, MD test, and the H-removal test sets, the `OH_dist` field contains the distance between the O atom (index 2) and the neighboring H atom (index 8) in ethanol's hydroxyl group. 13 | For the normal modes, the displacement field contains xyz along the normal mode for each frame. 14 | 15 | `isolated_atoms.xyz` : energies of the isolated atoms evalauted at the reference DFT settings 16 | 17 | `train.xyz` : 1000 ethanol configurations taken from the rMD17 dataset of Christensen et al. 18 | 19 | `test.xyz` : different 1000 ethanol configurations taken from the rMD17 dataset of Christensen et al. 20 | 21 | `train_eth_meth.xyz` : 300 methanol configurations added to the ethanol training set sample from 500 K Ab Initio MD simulations 22 | 23 | `test_eth_meth.xyz` : 145 methanol configurations added to the ethanol test set sampled from 500 K Ab Initio MD simulation 24 | 25 | `test_H_removal.xyz` : configuration path for removing the H atom from the ethanol's hydroxyl group starting from the equilibrium geometry while all other atoms are kept fixed 26 | 27 | `test_norm_mode_874.xyz` : configurations along a vibrational mode with a wavenumber of 874 cm^-1 28 | 29 | `test_norm_mode_3005.xyz` : configurations along a vibrational mode with a wavenumber of 3005 cm^-1 30 | 31 | `test_dimers.xyz` : dissociation curves for the dimers HH, HC, HO, CC, CO, and OO; the interatomic distance is stored in the separation field. 32 | 33 | ## References 34 | 35 | Christensen, A. S.; Lilienfeld, O. A. von. On the Role of Gradients for Machine Learning of Molecular Energies and Forces. Mach. Learn.: Sci. Technol. *2020*, 1 (4), 045018. https://doi.org/10.1088/2632-2153/abba6f. 36 | 37 | -------------------------------------------------------------------------------- /dataset_ethanol/isolated_atoms.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | Properties=species:S:1:pos:R:3 config_type=isolated_atom energy=-13.568422383046626 pbc="F F F" 3 | H 0.00000000 0.00000000 0.00000000 4 | 1 5 | Properties=species:S:1:pos:R:3 config_type=isolated_atom energy=-1025.2770951782686 pbc="F F F" 6 | C 0.00000000 0.00000000 0.00000000 7 | 1 8 | Properties=species:S:1:pos:R:3 config_type=isolated_atom energy=-2035.5709809589698 pbc="F F F" 9 | O 0.00000000 0.00000000 0.00000000 10 | 1 11 | Properties=species:S:1:pos:R:3 config_type=isolated_atom energy=-1479.0665594928669 pbc="F F F" 12 | N 0.00000000 0.00000000 0.00000000 13 | -------------------------------------------------------------------------------- /dataset_ethanol/test_H_removal.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=0.675 config_type=H-removal energy=-4205.403516430553 pbc="F F F" 3 | C 0.00700414 -0.08135543 -0.48935262 4 | C 0.50173305 1.19401925 0.18829424 5 | O -0.84217078 -0.86006116 0.33580640 6 | H -0.59700655 0.17727740 -1.38520966 7 | H 0.88116310 -0.67226924 -0.86469230 8 | H 1.13826756 0.95929258 1.06896997 9 | H 1.11202464 1.81063027 -0.50377328 10 | H -0.35319035 1.80534065 0.54161945 11 | H -0.48306801 -1.03393863 0.88020514 12 | 9 13 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=0.775 config_type=H-removal energy=-4208.635283153543 pbc="F F F" 14 | C 0.00700414 -0.08135543 -0.48935262 15 | C 0.50173305 1.19401925 0.18829424 16 | O -0.84217078 -0.86006116 0.33580640 17 | H -0.59700655 0.17727740 -1.38520966 18 | H 0.88116310 -0.67226924 -0.86469230 19 | H 1.13826756 0.95929258 1.06896997 20 | H 1.11202464 1.81063027 -0.50377328 21 | H -0.35319035 1.80534065 0.54161945 22 | H -0.42986370 -1.05970015 0.96086272 23 | 9 24 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=0.875 config_type=H-removal energy=-4209.928868197442 pbc="F F F" 25 | C 0.00700414 -0.08135543 -0.48935262 26 | C 0.50173305 1.19401925 0.18829424 27 | O -0.84217078 -0.86006116 0.33580640 28 | H -0.59700655 0.17727740 -1.38520966 29 | H 0.88116310 -0.67226924 -0.86469230 30 | H 1.13826756 0.95929258 1.06896997 31 | H 1.11202464 1.81063027 -0.50377328 32 | H -0.35319035 1.80534065 0.54161945 33 | H -0.37665938 -1.08546166 1.04152030 34 | 9 35 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=0.975 config_type=H-removal energy=-4210.234021692358 pbc="F F F" 36 | C 0.00700414 -0.08135543 -0.48935262 37 | C 0.50173305 1.19401925 0.18829424 38 | O -0.84217078 -0.86006116 0.33580640 39 | H -0.59700655 0.17727740 -1.38520966 40 | H 0.88116310 -0.67226924 -0.86469230 41 | H 1.13826756 0.95929258 1.06896997 42 | H 1.11202464 1.81063027 -0.50377328 43 | H -0.35319035 1.80534065 0.54161945 44 | H -0.32345507 -1.11122318 1.12217788 45 | 9 46 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.075 config_type=H-removal energy=-4210.044387917211 pbc="F F F" 47 | C 0.00700414 -0.08135543 -0.48935262 48 | C 0.50173305 1.19401925 0.18829424 49 | O -0.84217078 -0.86006116 0.33580640 50 | H -0.59700655 0.17727740 -1.38520966 51 | H 0.88116310 -0.67226924 -0.86469230 52 | H 1.13826756 0.95929258 1.06896997 53 | H 1.11202464 1.81063027 -0.50377328 54 | H -0.35319035 1.80534065 0.54161945 55 | H -0.27025076 -1.13698470 1.20283546 56 | 9 57 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.175 config_type=H-removal energy=-4209.621436163267 pbc="F F F" 58 | C 0.00700414 -0.08135543 -0.48935262 59 | C 0.50173305 1.19401925 0.18829424 60 | O -0.84217078 -0.86006116 0.33580640 61 | H -0.59700655 0.17727740 -1.38520966 62 | H 0.88116310 -0.67226924 -0.86469230 63 | H 1.13826756 0.95929258 1.06896997 64 | H 1.11202464 1.81063027 -0.50377328 65 | H -0.35319035 1.80534065 0.54161945 66 | H -0.21704644 -1.16274621 1.28349304 67 | 9 68 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.275 config_type=H-removal energy=-4209.104511406901 pbc="F F F" 69 | C 0.00700414 -0.08135543 -0.48935262 70 | C 0.50173305 1.19401925 0.18829424 71 | O -0.84217078 -0.86006116 0.33580640 72 | H -0.59700655 0.17727740 -1.38520966 73 | H 0.88116310 -0.67226924 -0.86469230 74 | H 1.13826756 0.95929258 1.06896997 75 | H 1.11202464 1.81063027 -0.50377328 76 | H -0.35319035 1.80534065 0.54161945 77 | H -0.16384213 -1.18850773 1.36415062 78 | 9 79 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.375 config_type=H-removal energy=-4208.5679555925335 pbc="F F F" 80 | C 0.00700414 -0.08135543 -0.48935262 81 | C 0.50173305 1.19401925 0.18829424 82 | O -0.84217078 -0.86006116 0.33580640 83 | H -0.59700655 0.17727740 -1.38520966 84 | H 0.88116310 -0.67226924 -0.86469230 85 | H 1.13826756 0.95929258 1.06896997 86 | H 1.11202464 1.81063027 -0.50377328 87 | H -0.35319035 1.80534065 0.54161945 88 | H -0.11063782 -1.21426924 1.44480820 89 | 9 90 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.475 config_type=H-removal energy=-4208.050535258024 pbc="F F F" 91 | C 0.00700414 -0.08135543 -0.48935262 92 | C 0.50173305 1.19401925 0.18829424 93 | O -0.84217078 -0.86006116 0.33580640 94 | H -0.59700655 0.17727740 -1.38520966 95 | H 0.88116310 -0.67226924 -0.86469230 96 | H 1.13826756 0.95929258 1.06896997 97 | H 1.11202464 1.81063027 -0.50377328 98 | H -0.35319035 1.80534065 0.54161945 99 | H -0.05743350 -1.24003076 1.52546579 100 | 9 101 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.575 config_type=H-removal energy=-4207.570662541949 pbc="F F F" 102 | C 0.00700414 -0.08135543 -0.48935262 103 | C 0.50173305 1.19401925 0.18829424 104 | O -0.84217078 -0.86006116 0.33580640 105 | H -0.59700655 0.17727740 -1.38520966 106 | H 0.88116310 -0.67226924 -0.86469230 107 | H 1.13826756 0.95929258 1.06896997 108 | H 1.11202464 1.81063027 -0.50377328 109 | H -0.35319035 1.80534065 0.54161945 110 | H -0.00422919 -1.26579227 1.60612337 111 | 9 112 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.675 config_type=H-removal energy=-4207.1350622645305 pbc="F F F" 113 | C 0.00700414 -0.08135543 -0.48935262 114 | C 0.50173305 1.19401925 0.18829424 115 | O -0.84217078 -0.86006116 0.33580640 116 | H -0.59700655 0.17727740 -1.38520966 117 | H 0.88116310 -0.67226924 -0.86469230 118 | H 1.13826756 0.95929258 1.06896997 119 | H 1.11202464 1.81063027 -0.50377328 120 | H -0.35319035 1.80534065 0.54161945 121 | H 0.04897512 -1.29155379 1.68678095 122 | 9 123 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.775 config_type=H-removal energy=-4206.744514618848 pbc="F F F" 124 | C 0.00700414 -0.08135543 -0.48935262 125 | C 0.50173305 1.19401925 0.18829424 126 | O -0.84217078 -0.86006116 0.33580640 127 | H -0.59700655 0.17727740 -1.38520966 128 | H 0.88116310 -0.67226924 -0.86469230 129 | H 1.13826756 0.95929258 1.06896997 130 | H 1.11202464 1.81063027 -0.50377328 131 | H -0.35319035 1.80534065 0.54161945 132 | H 0.10217943 -1.31731530 1.76743853 133 | 9 134 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.875 config_type=H-removal energy=-4206.438349450344 pbc="F F F" 135 | C 0.00700414 -0.08135543 -0.48935262 136 | C 0.50173305 1.19401925 0.18829424 137 | O -0.84217078 -0.86006116 0.33580640 138 | H -0.59700655 0.17727740 -1.38520966 139 | H 0.88116310 -0.67226924 -0.86469230 140 | H 1.13826756 0.95929258 1.06896997 141 | H 1.11202464 1.81063027 -0.50377328 142 | H -0.35319035 1.80534065 0.54161945 143 | H 0.15538375 -1.34307682 1.84809611 144 | 9 145 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=1.975 config_type=H-removal energy=-4206.219717998228 pbc="F F F" 146 | C 0.00700414 -0.08135543 -0.48935262 147 | C 0.50173305 1.19401925 0.18829424 148 | O -0.84217078 -0.86006116 0.33580640 149 | H -0.59700655 0.17727740 -1.38520966 150 | H 0.88116310 -0.67226924 -0.86469230 151 | H 1.13826756 0.95929258 1.06896997 152 | H 1.11202464 1.81063027 -0.50377328 153 | H -0.35319035 1.80534065 0.54161945 154 | H 0.20858806 -1.36883833 1.92875369 155 | 9 156 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.075 config_type=H-removal energy=-4206.062894042522 pbc="F F F" 157 | C 0.00700414 -0.08135543 -0.48935262 158 | C 0.50173305 1.19401925 0.18829424 159 | O -0.84217078 -0.86006116 0.33580640 160 | H -0.59700655 0.17727740 -1.38520966 161 | H 0.88116310 -0.67226924 -0.86469230 162 | H 1.13826756 0.95929258 1.06896997 163 | H 1.11202464 1.81063027 -0.50377328 164 | H -0.35319035 1.80534065 0.54161945 165 | H 0.26179237 -1.39459985 2.00941127 166 | 9 167 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.175 config_type=H-removal energy=-4205.949905865724 pbc="F F F" 168 | C 0.00700414 -0.08135543 -0.48935262 169 | C 0.50173305 1.19401925 0.18829424 170 | O -0.84217078 -0.86006116 0.33580640 171 | H -0.59700655 0.17727740 -1.38520966 172 | H 0.88116310 -0.67226924 -0.86469230 173 | H 1.13826756 0.95929258 1.06896997 174 | H 1.11202464 1.81063027 -0.50377328 175 | H -0.35319035 1.80534065 0.54161945 176 | H 0.31499669 -1.42036136 2.09006885 177 | 9 178 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.275 config_type=H-removal energy=-4205.867812707951 pbc="F F F" 179 | C 0.00700414 -0.08135543 -0.48935262 180 | C 0.50173305 1.19401925 0.18829424 181 | O -0.84217078 -0.86006116 0.33580640 182 | H -0.59700655 0.17727740 -1.38520966 183 | H 0.88116310 -0.67226924 -0.86469230 184 | H 1.13826756 0.95929258 1.06896997 185 | H 1.11202464 1.81063027 -0.50377328 186 | H -0.35319035 1.80534065 0.54161945 187 | H 0.36820100 -1.44612288 2.17072643 188 | 9 189 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.375 config_type=H-removal energy=-4205.807503036024 pbc="F F F" 190 | C 0.00700414 -0.08135543 -0.48935262 191 | C 0.50173305 1.19401925 0.18829424 192 | O -0.84217078 -0.86006116 0.33580640 193 | H -0.59700655 0.17727740 -1.38520966 194 | H 0.88116310 -0.67226924 -0.86469230 195 | H 1.13826756 0.95929258 1.06896997 196 | H 1.11202464 1.81063027 -0.50377328 197 | H -0.35319035 1.80534065 0.54161945 198 | H 0.42140531 -1.47188440 2.25138402 199 | 9 200 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.475 config_type=H-removal energy=-4205.7626890740485 pbc="F F F" 201 | C 0.00700414 -0.08135543 -0.48935262 202 | C 0.50173305 1.19401925 0.18829424 203 | O -0.84217078 -0.86006116 0.33580640 204 | H -0.59700655 0.17727740 -1.38520966 205 | H 0.88116310 -0.67226924 -0.86469230 206 | H 1.13826756 0.95929258 1.06896997 207 | H 1.11202464 1.81063027 -0.50377328 208 | H -0.35319035 1.80534065 0.54161945 209 | H 0.47460963 -1.49764591 2.33204160 210 | 9 211 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.575 config_type=H-removal energy=-4205.729075473693 pbc="F F F" 212 | C 0.00700414 -0.08135543 -0.48935262 213 | C 0.50173305 1.19401925 0.18829424 214 | O -0.84217078 -0.86006116 0.33580640 215 | H -0.59700655 0.17727740 -1.38520966 216 | H 0.88116310 -0.67226924 -0.86469230 217 | H 1.13826756 0.95929258 1.06896997 218 | H 1.11202464 1.81063027 -0.50377328 219 | H -0.35319035 1.80534065 0.54161945 220 | H 0.52781394 -1.52340743 2.41269918 221 | 9 222 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.675 config_type=H-removal energy=-4205.703713590474 pbc="F F F" 223 | C 0.00700414 -0.08135543 -0.48935262 224 | C 0.50173305 1.19401925 0.18829424 225 | O -0.84217078 -0.86006116 0.33580640 226 | H -0.59700655 0.17727740 -1.38520966 227 | H 0.88116310 -0.67226924 -0.86469230 228 | H 1.13826756 0.95929258 1.06896997 229 | H 1.11202464 1.81063027 -0.50377328 230 | H -0.35319035 1.80534065 0.54161945 231 | H 0.58101825 -1.54916894 2.49335676 232 | 9 233 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.775 config_type=H-removal energy=-4205.684490703264 pbc="F F F" 234 | C 0.00700414 -0.08135543 -0.48935262 235 | C 0.50173305 1.19401925 0.18829424 236 | O -0.84217078 -0.86006116 0.33580640 237 | H -0.59700655 0.17727740 -1.38520966 238 | H 0.88116310 -0.67226924 -0.86469230 239 | H 1.13826756 0.95929258 1.06896997 240 | H 1.11202464 1.81063027 -0.50377328 241 | H -0.35319035 1.80534065 0.54161945 242 | H 0.63422257 -1.57493046 2.57401434 243 | 9 244 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.875 config_type=H-removal energy=-4205.669900973253 pbc="F F F" 245 | C 0.00700414 -0.08135543 -0.48935262 246 | C 0.50173305 1.19401925 0.18829424 247 | O -0.84217078 -0.86006116 0.33580640 248 | H -0.59700655 0.17727740 -1.38520966 249 | H 0.88116310 -0.67226924 -0.86469230 250 | H 1.13826756 0.95929258 1.06896997 251 | H 1.11202464 1.81063027 -0.50377328 252 | H -0.35319035 1.80534065 0.54161945 253 | H 0.68742688 -1.60069197 2.65467192 254 | 9 255 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=2.975 config_type=H-removal energy=-4205.658846257992 pbc="F F F" 256 | C 0.00700414 -0.08135543 -0.48935262 257 | C 0.50173305 1.19401925 0.18829424 258 | O -0.84217078 -0.86006116 0.33580640 259 | H -0.59700655 0.17727740 -1.38520966 260 | H 0.88116310 -0.67226924 -0.86469230 261 | H 1.13826756 0.95929258 1.06896997 262 | H 1.11202464 1.81063027 -0.50377328 263 | H -0.35319035 1.80534065 0.54161945 264 | H 0.74063119 -1.62645349 2.73532950 265 | 9 266 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.075 config_type=H-removal energy=-4205.650356911414 pbc="F F F" 267 | C 0.00700414 -0.08135543 -0.48935262 268 | C 0.50173305 1.19401925 0.18829424 269 | O -0.84217078 -0.86006116 0.33580640 270 | H -0.59700655 0.17727740 -1.38520966 271 | H 0.88116310 -0.67226924 -0.86469230 272 | H 1.13826756 0.95929258 1.06896997 273 | H 1.11202464 1.81063027 -0.50377328 274 | H -0.35319035 1.80534065 0.54161945 275 | H 0.79383551 -1.65221500 2.81598708 276 | 9 277 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.175 config_type=H-removal energy=-4205.643723143317 pbc="F F F" 278 | C 0.00700414 -0.08135543 -0.48935262 279 | C 0.50173305 1.19401925 0.18829424 280 | O -0.84217078 -0.86006116 0.33580640 281 | H -0.59700655 0.17727740 -1.38520966 282 | H 0.88116310 -0.67226924 -0.86469230 283 | H 1.13826756 0.95929258 1.06896997 284 | H 1.11202464 1.81063027 -0.50377328 285 | H -0.35319035 1.80534065 0.54161945 286 | H 0.84703982 -1.67797652 2.89664466 287 | 9 288 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.275 config_type=H-removal energy=-4205.638602615472 pbc="F F F" 289 | C 0.00700414 -0.08135543 -0.48935262 290 | C 0.50173305 1.19401925 0.18829424 291 | O -0.84217078 -0.86006116 0.33580640 292 | H -0.59700655 0.17727740 -1.38520966 293 | H 0.88116310 -0.67226924 -0.86469230 294 | H 1.13826756 0.95929258 1.06896997 295 | H 1.11202464 1.81063027 -0.50377328 296 | H -0.35319035 1.80534065 0.54161945 297 | H 0.90024413 -1.70373803 2.97730225 298 | 9 299 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.375 config_type=H-removal energy=-4205.634606317307 pbc="F F F" 300 | C 0.00700414 -0.08135543 -0.48935262 301 | C 0.50173305 1.19401925 0.18829424 302 | O -0.84217078 -0.86006116 0.33580640 303 | H -0.59700655 0.17727740 -1.38520966 304 | H 0.88116310 -0.67226924 -0.86469230 305 | H 1.13826756 0.95929258 1.06896997 306 | H 1.11202464 1.81063027 -0.50377328 307 | H -0.35319035 1.80534065 0.54161945 308 | H 0.95344844 -1.72949955 3.05795983 309 | 9 310 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.475 config_type=H-removal energy=-4205.631345717874 pbc="F F F" 311 | C 0.00700414 -0.08135543 -0.48935262 312 | C 0.50173305 1.19401925 0.18829424 313 | O -0.84217078 -0.86006116 0.33580640 314 | H -0.59700655 0.17727740 -1.38520966 315 | H 0.88116310 -0.67226924 -0.86469230 316 | H 1.13826756 0.95929258 1.06896997 317 | H 1.11202464 1.81063027 -0.50377328 318 | H -0.35319035 1.80534065 0.54161945 319 | H 1.00665276 -1.75526107 3.13861741 320 | 9 321 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.575 config_type=H-removal energy=-4205.628655102474 pbc="F F F" 322 | C 0.00700414 -0.08135543 -0.48935262 323 | C 0.50173305 1.19401925 0.18829424 324 | O -0.84217078 -0.86006116 0.33580640 325 | H -0.59700655 0.17727740 -1.38520966 326 | H 0.88116310 -0.67226924 -0.86469230 327 | H 1.13826756 0.95929258 1.06896997 328 | H 1.11202464 1.81063027 -0.50377328 329 | H -0.35319035 1.80534065 0.54161945 330 | H 1.05985707 -1.78102258 3.21927499 331 | 9 332 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.675 config_type=H-removal energy=-4205.626468025174 pbc="F F F" 333 | C 0.00700414 -0.08135543 -0.48935262 334 | C 0.50173305 1.19401925 0.18829424 335 | O -0.84217078 -0.86006116 0.33580640 336 | H -0.59700655 0.17727740 -1.38520966 337 | H 0.88116310 -0.67226924 -0.86469230 338 | H 1.13826756 0.95929258 1.06896997 339 | H 1.11202464 1.81063027 -0.50377328 340 | H -0.35319035 1.80534065 0.54161945 341 | H 1.11306138 -1.80678410 3.29993257 342 | 9 343 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.775 config_type=H-removal energy=-4205.62470923215 pbc="F F F" 344 | C 0.00700414 -0.08135543 -0.48935262 345 | C 0.50173305 1.19401925 0.18829424 346 | O -0.84217078 -0.86006116 0.33580640 347 | H -0.59700655 0.17727740 -1.38520966 348 | H 0.88116310 -0.67226924 -0.86469230 349 | H 1.13826756 0.95929258 1.06896997 350 | H 1.11202464 1.81063027 -0.50377328 351 | H -0.35319035 1.80534065 0.54161945 352 | H 1.16626570 -1.83254561 3.38059015 353 | 9 354 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.875 config_type=H-removal energy=-4205.6232654812875 pbc="F F F" 355 | C 0.00700414 -0.08135543 -0.48935262 356 | C 0.50173305 1.19401925 0.18829424 357 | O -0.84217078 -0.86006116 0.33580640 358 | H -0.59700655 0.17727740 -1.38520966 359 | H 0.88116310 -0.67226924 -0.86469230 360 | H 1.13826756 0.95929258 1.06896997 361 | H 1.11202464 1.81063027 -0.50377328 362 | H -0.35319035 1.80534065 0.54161945 363 | H 1.21947001 -1.85830713 3.46124773 364 | 9 365 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=3.975 config_type=H-removal energy=-4205.622022375703 pbc="F F F" 366 | C 0.00700414 -0.08135543 -0.48935262 367 | C 0.50173305 1.19401925 0.18829424 368 | O -0.84217078 -0.86006116 0.33580640 369 | H -0.59700655 0.17727740 -1.38520966 370 | H 0.88116310 -0.67226924 -0.86469230 371 | H 1.13826756 0.95929258 1.06896997 372 | H 1.11202464 1.81063027 -0.50377328 373 | H -0.35319035 1.80534065 0.54161945 374 | H 1.27267432 -1.88406864 3.54190531 375 | 9 376 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.075 config_type=H-removal energy=-4205.620956832059 pbc="F F F" 377 | C 0.00700414 -0.08135543 -0.48935262 378 | C 0.50173305 1.19401925 0.18829424 379 | O -0.84217078 -0.86006116 0.33580640 380 | H -0.59700655 0.17727740 -1.38520966 381 | H 0.88116310 -0.67226924 -0.86469230 382 | H 1.13826756 0.95929258 1.06896997 383 | H 1.11202464 1.81063027 -0.50377328 384 | H -0.35319035 1.80534065 0.54161945 385 | H 1.32587864 -1.90983016 3.62256289 386 | 9 387 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.175 config_type=H-removal energy=-4205.620127448442 pbc="F F F" 388 | C 0.00700414 -0.08135543 -0.48935262 389 | C 0.50173305 1.19401925 0.18829424 390 | O -0.84217078 -0.86006116 0.33580640 391 | H -0.59700655 0.17727740 -1.38520966 392 | H 0.88116310 -0.67226924 -0.86469230 393 | H 1.13826756 0.95929258 1.06896997 394 | H 1.11202464 1.81063027 -0.50377328 395 | H -0.35319035 1.80534065 0.54161945 396 | H 1.37908295 -1.93559167 3.70322048 397 | 9 398 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.275 config_type=H-removal energy=-4205.619469154264 pbc="F F F" 399 | C 0.00700414 -0.08135543 -0.48935262 400 | C 0.50173305 1.19401925 0.18829424 401 | O -0.84217078 -0.86006116 0.33580640 402 | H -0.59700655 0.17727740 -1.38520966 403 | H 0.88116310 -0.67226924 -0.86469230 404 | H 1.13826756 0.95929258 1.06896997 405 | H 1.11202464 1.81063027 -0.50377328 406 | H -0.35319035 1.80534065 0.54161945 407 | H 1.43228726 -1.96135319 3.78387806 408 | 9 409 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.375 config_type=H-removal energy=-4205.618901653516 pbc="F F F" 410 | C 0.00700414 -0.08135543 -0.48935262 411 | C 0.50173305 1.19401925 0.18829424 412 | O -0.84217078 -0.86006116 0.33580640 413 | H -0.59700655 0.17727740 -1.38520966 414 | H 0.88116310 -0.67226924 -0.86469230 415 | H 1.13826756 0.95929258 1.06896997 416 | H 1.11202464 1.81063027 -0.50377328 417 | H -0.35319035 1.80534065 0.54161945 418 | H 1.48549158 -1.98711470 3.86453564 419 | 9 420 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.475 config_type=H-removal energy=-4205.618418769049 pbc="F F F" 421 | C 0.00700414 -0.08135543 -0.48935262 422 | C 0.50173305 1.19401925 0.18829424 423 | O -0.84217078 -0.86006116 0.33580640 424 | H -0.59700655 0.17727740 -1.38520966 425 | H 0.88116310 -0.67226924 -0.86469230 426 | H 1.13826756 0.95929258 1.06896997 427 | H 1.11202464 1.81063027 -0.50377328 428 | H -0.35319035 1.80534065 0.54161945 429 | H 1.53869589 -2.01287622 3.94519322 430 | 9 431 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.575 config_type=H-removal energy=-4205.61801592818 pbc="F F F" 432 | C 0.00700414 -0.08135543 -0.48935262 433 | C 0.50173305 1.19401925 0.18829424 434 | O -0.84217078 -0.86006116 0.33580640 435 | H -0.59700655 0.17727740 -1.38520966 436 | H 0.88116310 -0.67226924 -0.86469230 437 | H 1.13826756 0.95929258 1.06896997 438 | H 1.11202464 1.81063027 -0.50377328 439 | H -0.35319035 1.80534065 0.54161945 440 | H 1.59190020 -2.03863773 4.02585080 441 | 9 442 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.675 config_type=H-removal energy=-4205.617694818614 pbc="F F F" 443 | C 0.00700414 -0.08135543 -0.48935262 444 | C 0.50173305 1.19401925 0.18829424 445 | O -0.84217078 -0.86006116 0.33580640 446 | H -0.59700655 0.17727740 -1.38520966 447 | H 0.88116310 -0.67226924 -0.86469230 448 | H 1.13826756 0.95929258 1.06896997 449 | H 1.11202464 1.81063027 -0.50377328 450 | H -0.35319035 1.80534065 0.54161945 451 | H 1.64510452 -2.06439925 4.10650838 452 | 9 453 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.775 config_type=H-removal energy=-4205.617438583549 pbc="F F F" 454 | C 0.00700414 -0.08135543 -0.48935262 455 | C 0.50173305 1.19401925 0.18829424 456 | O -0.84217078 -0.86006116 0.33580640 457 | H -0.59700655 0.17727740 -1.38520966 458 | H 0.88116310 -0.67226924 -0.86469230 459 | H 1.13826756 0.95929258 1.06896997 460 | H 1.11202464 1.81063027 -0.50377328 461 | H -0.35319035 1.80534065 0.54161945 462 | H 1.69830883 -2.09016077 4.18716596 463 | 9 464 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.875 config_type=H-removal energy=-4205.617225950051 pbc="F F F" 465 | C 0.00700414 -0.08135543 -0.48935262 466 | C 0.50173305 1.19401925 0.18829424 467 | O -0.84217078 -0.86006116 0.33580640 468 | H -0.59700655 0.17727740 -1.38520966 469 | H 0.88116310 -0.67226924 -0.86469230 470 | H 1.13826756 0.95929258 1.06896997 471 | H 1.11202464 1.81063027 -0.50377328 472 | H -0.35319035 1.80534065 0.54161945 473 | H 1.75151314 -2.11592228 4.26782354 474 | 9 475 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=4.975 config_type=H-removal energy=-4205.617045437743 pbc="F F F" 476 | C 0.00700414 -0.08135543 -0.48935262 477 | C 0.50173305 1.19401925 0.18829424 478 | O -0.84217078 -0.86006116 0.33580640 479 | H -0.59700655 0.17727740 -1.38520966 480 | H 0.88116310 -0.67226924 -0.86469230 481 | H 1.13826756 0.95929258 1.06896997 482 | H 1.11202464 1.81063027 -0.50377328 483 | H -0.35319035 1.80534065 0.54161945 484 | H 1.80471745 -2.14168380 4.34848112 485 | 9 486 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.075 config_type=H-removal energy=-4205.616886098943 pbc="F F F" 487 | C 0.00700414 -0.08135543 -0.48935262 488 | C 0.50173305 1.19401925 0.18829424 489 | O -0.84217078 -0.86006116 0.33580640 490 | H -0.59700655 0.17727740 -1.38520966 491 | H 0.88116310 -0.67226924 -0.86469230 492 | H 1.13826756 0.95929258 1.06896997 493 | H 1.11202464 1.81063027 -0.50377328 494 | H -0.35319035 1.80534065 0.54161945 495 | H 1.85792177 -2.16744531 4.42913871 496 | 9 497 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.175 config_type=H-removal energy=-4205.616759929623 pbc="F F F" 498 | C 0.00700414 -0.08135543 -0.48935262 499 | C 0.50173305 1.19401925 0.18829424 500 | O -0.84217078 -0.86006116 0.33580640 501 | H -0.59700655 0.17727740 -1.38520966 502 | H 0.88116310 -0.67226924 -0.86469230 503 | H 1.13826756 0.95929258 1.06896997 504 | H 1.11202464 1.81063027 -0.50377328 505 | H -0.35319035 1.80534065 0.54161945 506 | H 1.91112608 -2.19320683 4.50979629 507 | 9 508 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.275 config_type=H-removal energy=-4205.616663754626 pbc="F F F" 509 | C 0.00700414 -0.08135543 -0.48935262 510 | C 0.50173305 1.19401925 0.18829424 511 | O -0.84217078 -0.86006116 0.33580640 512 | H -0.59700655 0.17727740 -1.38520966 513 | H 0.88116310 -0.67226924 -0.86469230 514 | H 1.13826756 0.95929258 1.06896997 515 | H 1.11202464 1.81063027 -0.50377328 516 | H -0.35319035 1.80534065 0.54161945 517 | H 1.96433039 -2.21896834 4.59045387 518 | 9 519 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.375 config_type=H-removal energy=-4205.616584389434 pbc="F F F" 520 | C 0.00700414 -0.08135543 -0.48935262 521 | C 0.50173305 1.19401925 0.18829424 522 | O -0.84217078 -0.86006116 0.33580640 523 | H -0.59700655 0.17727740 -1.38520966 524 | H 0.88116310 -0.67226924 -0.86469230 525 | H 1.13826756 0.95929258 1.06896997 526 | H 1.11202464 1.81063027 -0.50377328 527 | H -0.35319035 1.80534065 0.54161945 528 | H 2.01753471 -2.24472986 4.67111145 529 | 9 530 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.475 config_type=H-removal energy=-4205.616517160086 pbc="F F F" 531 | C 0.00700414 -0.08135543 -0.48935262 532 | C 0.50173305 1.19401925 0.18829424 533 | O -0.84217078 -0.86006116 0.33580640 534 | H -0.59700655 0.17727740 -1.38520966 535 | H 0.88116310 -0.67226924 -0.86469230 536 | H 1.13826756 0.95929258 1.06896997 537 | H 1.11202464 1.81063027 -0.50377328 538 | H -0.35319035 1.80534065 0.54161945 539 | H 2.07073902 -2.27049137 4.75176903 540 | 9 541 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.575 config_type=H-removal energy=-4205.616461924864 pbc="F F F" 542 | C 0.00700414 -0.08135543 -0.48935262 543 | C 0.50173305 1.19401925 0.18829424 544 | O -0.84217078 -0.86006116 0.33580640 545 | H -0.59700655 0.17727740 -1.38520966 546 | H 0.88116310 -0.67226924 -0.86469230 547 | H 1.13826756 0.95929258 1.06896997 548 | H 1.11202464 1.81063027 -0.50377328 549 | H -0.35319035 1.80534065 0.54161945 550 | H 2.12394333 -2.29625289 4.83242661 551 | 9 552 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.675 config_type=H-removal energy=-4205.6164162336 pbc="F F F" 553 | C 0.00700414 -0.08135543 -0.48935262 554 | C 0.50173305 1.19401925 0.18829424 555 | O -0.84217078 -0.86006116 0.33580640 556 | H -0.59700655 0.17727740 -1.38520966 557 | H 0.88116310 -0.67226924 -0.86469230 558 | H 1.13826756 0.95929258 1.06896997 559 | H 1.11202464 1.81063027 -0.50377328 560 | H -0.35319035 1.80534065 0.54161945 561 | H 2.17714765 -2.32201440 4.91308419 562 | 9 563 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.775 config_type=H-removal energy=-4205.61638314567 pbc="F F F" 564 | C 0.00700414 -0.08135543 -0.48935262 565 | C 0.50173305 1.19401925 0.18829424 566 | O -0.84217078 -0.86006116 0.33580640 567 | H -0.59700655 0.17727740 -1.38520966 568 | H 0.88116310 -0.67226924 -0.86469230 569 | H 1.13826756 0.95929258 1.06896997 570 | H 1.11202464 1.81063027 -0.50377328 571 | H -0.35319035 1.80534065 0.54161945 572 | H 2.23035196 -2.34777592 4.99374177 573 | 9 574 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.875 config_type=H-removal energy=-4205.6163586140065 pbc="F F F" 575 | C 0.00700414 -0.08135543 -0.48935262 576 | C 0.50173305 1.19401925 0.18829424 577 | O -0.84217078 -0.86006116 0.33580640 578 | H -0.59700655 0.17727740 -1.38520966 579 | H 0.88116310 -0.67226924 -0.86469230 580 | H 1.13826756 0.95929258 1.06896997 581 | H 1.11202464 1.81063027 -0.50377328 582 | H -0.35319035 1.80534065 0.54161945 583 | H 2.28355627 -2.37353743 5.07439935 584 | 9 585 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=5.975 config_type=H-removal energy=-4205.616337815909 pbc="F F F" 586 | C 0.00700414 -0.08135543 -0.48935262 587 | C 0.50173305 1.19401925 0.18829424 588 | O -0.84217078 -0.86006116 0.33580640 589 | H -0.59700655 0.17727740 -1.38520966 590 | H 0.88116310 -0.67226924 -0.86469230 591 | H 1.13826756 0.95929258 1.06896997 592 | H 1.11202464 1.81063027 -0.50377328 593 | H -0.35319035 1.80534065 0.54161945 594 | H 2.33676059 -2.39929895 5.15505694 595 | 9 596 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=6.075 config_type=H-removal energy=-4205.616320947952 pbc="F F F" 597 | C 0.00700414 -0.08135543 -0.48935262 598 | C 0.50173305 1.19401925 0.18829424 599 | O -0.84217078 -0.86006116 0.33580640 600 | H -0.59700655 0.17727740 -1.38520966 601 | H 0.88116310 -0.67226924 -0.86469230 602 | H 1.13826756 0.95929258 1.06896997 603 | H 1.11202464 1.81063027 -0.50377328 604 | H -0.35319035 1.80534065 0.54161945 605 | H 2.38996490 -2.42506047 5.23571452 606 | 9 607 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=6.175 config_type=H-removal energy=-4205.61630805751 pbc="F F F" 608 | C 0.00700414 -0.08135543 -0.48935262 609 | C 0.50173305 1.19401925 0.18829424 610 | O -0.84217078 -0.86006116 0.33580640 611 | H -0.59700655 0.17727740 -1.38520966 612 | H 0.88116310 -0.67226924 -0.86469230 613 | H 1.13826756 0.95929258 1.06896997 614 | H 1.11202464 1.81063027 -0.50377328 615 | H -0.35319035 1.80534065 0.54161945 616 | H 2.44316921 -2.45082198 5.31637210 617 | 9 618 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=6.275 config_type=H-removal energy=-4205.616298613336 pbc="F F F" 619 | C 0.00700414 -0.08135543 -0.48935262 620 | C 0.50173305 1.19401925 0.18829424 621 | O -0.84217078 -0.86006116 0.33580640 622 | H -0.59700655 0.17727740 -1.38520966 623 | H 0.88116310 -0.67226924 -0.86469230 624 | H 1.13826756 0.95929258 1.06896997 625 | H 1.11202464 1.81063027 -0.50377328 626 | H -0.35319035 1.80534065 0.54161945 627 | H 2.49637353 -2.47658350 5.39702968 628 | 9 629 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=6.375 config_type=H-removal energy=-4205.616292486121 pbc="F F F" 630 | C 0.00700414 -0.08135543 -0.48935262 631 | C 0.50173305 1.19401925 0.18829424 632 | O -0.84217078 -0.86006116 0.33580640 633 | H -0.59700655 0.17727740 -1.38520966 634 | H 0.88116310 -0.67226924 -0.86469230 635 | H 1.13826756 0.95929258 1.06896997 636 | H 1.11202464 1.81063027 -0.50377328 637 | H -0.35319035 1.80534065 0.54161945 638 | H 2.54957784 -2.50234501 5.47768726 639 | 9 640 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=6.475 config_type=H-removal energy=-4205.616287949221 pbc="F F F" 641 | C 0.00700414 -0.08135543 -0.48935262 642 | C 0.50173305 1.19401925 0.18829424 643 | O -0.84217078 -0.86006116 0.33580640 644 | H -0.59700655 0.17727740 -1.38520966 645 | H 0.88116310 -0.67226924 -0.86469230 646 | H 1.13826756 0.95929258 1.06896997 647 | H 1.11202464 1.81063027 -0.50377328 648 | H -0.35319035 1.80534065 0.54161945 649 | H 2.60278215 -2.52810653 5.55834484 650 | 9 651 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 OH_dist=6.575 config_type=H-removal energy=-4205.616283745715 pbc="F F F" 652 | C 0.00700414 -0.08135543 -0.48935262 653 | C 0.50173305 1.19401925 0.18829424 654 | O -0.84217078 -0.86006116 0.33580640 655 | H -0.59700655 0.17727740 -1.38520966 656 | H 0.88116310 -0.67226924 -0.86469230 657 | H 1.13826756 0.95929258 1.06896997 658 | H 1.11202464 1.81063027 -0.50377328 659 | H -0.35319035 1.80534065 0.54161945 660 | H 2.65598646 -2.55386804 5.63900242 661 | -------------------------------------------------------------------------------- /dataset_ethanol/test_norm_mode_3005.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.3 config_type=Normal_mode_slice energy=-4202.711345779505 pbc="F F F" 3 | C 0.07565482 -0.11348099 -0.41527015 4 | C 0.48950742 1.21370722 0.17053576 5 | O -0.84144294 -0.86200402 0.33520950 6 | H -1.24814638 0.45411796 -2.33008107 7 | H 0.74380727 -0.56621798 -0.79281191 8 | H 1.24919079 0.91878465 1.21486861 9 | H 1.00363597 1.71807373 -0.38951988 10 | H -0.21011743 1.70467260 0.47946149 11 | H -0.30215663 -1.11693359 1.13431751 12 | 9 13 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.2 config_type=Normal_mode_slice energy=-4203.522778194655 pbc="F F F" 14 | C 0.07047563 -0.11105026 -0.42095414 15 | C 0.49043847 1.21220906 0.17186193 16 | O -0.84128398 -0.86199129 0.33528199 17 | H -1.19799206 0.43278118 -2.25734026 18 | H 0.75447509 -0.57435532 -0.79836829 19 | H 1.24083407 0.92202072 1.20348270 20 | H 1.01168398 1.72540856 -0.39841129 21 | H -0.22123065 1.71216756 0.48438197 22 | H -0.30346587 -1.11683924 1.13326688 23 | 9 24 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.1 config_type=Normal_mode_slice energy=-4204.2866475089295 pbc="F F F" 25 | C 0.06529644 -0.10861953 -0.42663812 26 | C 0.49136951 1.21071090 0.17318810 27 | O -0.84112502 -0.86197856 0.33535449 28 | H -1.14783774 0.41144440 -2.18459945 29 | H 0.76514290 -0.58249266 -0.80392467 30 | H 1.23247735 0.92525679 1.19209678 31 | H 1.01973200 1.73274340 -0.40730270 32 | H -0.23234387 1.71966251 0.48930245 33 | H -0.30477511 -1.11674488 1.13221625 34 | 9 35 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.0 config_type=Normal_mode_slice energy=-4205.010044576239 pbc="F F F" 36 | C 0.06011726 -0.10618880 -0.43232211 37 | C 0.49230056 1.20921274 0.17451427 38 | O -0.84096606 -0.86196582 0.33542698 39 | H -1.09768342 0.39010761 -2.11185864 40 | H 0.77581072 -0.59063000 -0.80948105 41 | H 1.22412062 0.92849286 1.18071087 42 | H 1.02778002 1.74007823 -0.41619411 43 | H -0.24345709 1.72715746 0.49422293 44 | H -0.30608436 -1.11665053 1.13116562 45 | 9 46 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.9 config_type=Normal_mode_slice energy=-4205.699538060269 pbc="F F F" 47 | C 0.05493807 -0.10375807 -0.43800610 48 | C 0.49323161 1.20771458 0.17584044 49 | O -0.84080710 -0.86195309 0.33549947 50 | H -1.04752910 0.36877083 -2.03911783 51 | H 0.78647853 -0.59876733 -0.81503743 52 | H 1.21576390 0.93172893 1.16932496 53 | H 1.03582804 1.74741306 -0.42508552 54 | H -0.25457031 1.73465242 0.49914341 55 | H -0.30739360 -1.11655618 1.13011500 56 | 9 57 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.8 config_type=Normal_mode_slice energy=-4206.360907140409 pbc="F F F" 58 | C 0.04975888 -0.10132734 -0.44369008 59 | C 0.49416265 1.20621642 0.17716661 60 | O -0.84064814 -0.86194036 0.33557197 61 | H -0.99737478 0.34743405 -1.96637702 62 | H 0.79714635 -0.60690467 -0.82059381 63 | H 1.20740718 0.93496499 1.15793905 64 | H 1.04387606 1.75474789 -0.43397694 65 | H -0.26568353 1.74214737 0.50406389 66 | H -0.30870284 -1.11646183 1.12906437 67 | 9 68 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.7 config_type=Normal_mode_slice energy=-4206.998635656491 pbc="F F F" 69 | C 0.04457970 -0.09889661 -0.44937407 70 | C 0.49509370 1.20471826 0.17849278 71 | O -0.84048918 -0.86192762 0.33564446 72 | H -0.94722046 0.32609727 -1.89363621 73 | H 0.80781416 -0.61504201 -0.82615019 74 | H 1.19905045 0.93820106 1.14655314 75 | H 1.05192408 1.76208272 -0.44286835 76 | H -0.27679675 1.74964233 0.50898437 77 | H -0.31001208 -1.11636747 1.12801374 78 | 9 79 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.6 config_type=Normal_mode_slice energy=-4207.615093194298 pbc="F F F" 80 | C 0.03940051 -0.09646588 -0.45505805 81 | C 0.49602475 1.20322010 0.17981895 82 | O -0.84033022 -0.86191489 0.33571696 83 | H -0.89706614 0.30476049 -1.82089539 84 | H 0.81848197 -0.62317935 -0.83170656 85 | H 1.19069373 0.94143713 1.13516723 86 | H 1.05997209 1.76941755 -0.45175976 87 | H -0.28790997 1.75713728 0.51390485 88 | H -0.31132133 -1.11627312 1.12696311 89 | 9 90 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.5 config_type=Normal_mode_slice energy=-4208.209360088631 pbc="F F F" 91 | C 0.03422132 -0.09403515 -0.46074204 92 | C 0.49695579 1.20172193 0.18114512 93 | O -0.84017126 -0.86190216 0.33578945 94 | H -0.84691182 0.28342370 -1.74815458 95 | H 0.82914979 -0.63131669 -0.83726294 96 | H 1.18233701 0.94467320 1.12378132 97 | H 1.06802011 1.77675239 -0.46065117 98 | H -0.29902319 1.76463223 0.51882533 99 | H -0.31263057 -1.11617877 1.12591248 100 | 9 101 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.4 config_type=Normal_mode_slice energy=-4208.775485842818 pbc="F F F" 102 | C 0.02904214 -0.09160442 -0.46642603 103 | C 0.49788684 1.20022377 0.18247129 104 | O -0.84001230 -0.86188943 0.33586194 105 | H -0.79675750 0.26208692 -1.67541377 106 | H 0.83981760 -0.63945402 -0.84281932 107 | H 1.17398028 0.94790927 1.11239540 108 | H 1.07606813 1.78408722 -0.46954258 109 | H -0.31013641 1.77212719 0.52374580 110 | H -0.31393981 -1.11608441 1.12486185 111 | 9 112 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.3 config_type=Normal_mode_slice energy=-4209.299636941988 pbc="F F F" 113 | C 0.02386295 -0.08917369 -0.47211001 114 | C 0.49881789 1.19872561 0.18379746 115 | O -0.83985334 -0.86187669 0.33593444 116 | H -0.74660318 0.24075014 -1.60267296 117 | H 0.85048542 -0.64759136 -0.84837570 118 | H 1.16562356 0.95114533 1.10100949 119 | H 1.08411615 1.79142205 -0.47843400 120 | H -0.32124963 1.77962214 0.52866628 121 | H -0.31524905 -1.11599006 1.12381122 122 | 9 123 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.2 config_type=Normal_mode_slice energy=-4209.7551827438565 pbc="F F F" 124 | C 0.01868376 -0.08674296 -0.47779400 125 | C 0.49974893 1.19722745 0.18512363 126 | O -0.83969438 -0.86186396 0.33600693 127 | H -0.69644886 0.21941336 -1.52993215 128 | H 0.86115323 -0.65572870 -0.85393208 129 | H 1.15726684 0.95438140 1.08962358 130 | H 1.09216417 1.79875688 -0.48732541 131 | H -0.33236285 1.78711710 0.53358676 132 | H -0.31655830 -1.11589571 1.12276060 133 | 9 134 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.1 config_type=Normal_mode_slice energy=-4210.094302785934 pbc="F F F" 135 | C 0.01350458 -0.08431223 -0.48347799 136 | C 0.50067998 1.19572929 0.18644980 137 | O -0.83953542 -0.86185123 0.33607942 138 | H -0.64629454 0.19807658 -1.45719134 139 | H 0.87182105 -0.66386604 -0.85948846 140 | H 1.14891012 0.95761747 1.07823767 141 | H 1.10021219 1.80609171 -0.49621682 142 | H -0.34347607 1.79461205 0.53850724 143 | H -0.31786754 -1.11580135 1.12170997 144 | 9 145 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.0 config_type=Normal_mode_slice energy=-4210.234014658785 pbc="F F F" 146 | C 0.00832539 -0.08188150 -0.48916197 147 | C 0.50161103 1.19423113 0.18777597 148 | O -0.83937646 -0.86183849 0.33615192 149 | H -0.59614022 0.17673980 -1.38445053 150 | H 0.88248886 -0.67200338 -0.86504484 151 | H 1.14055339 0.96085354 1.06685176 152 | H 1.10826020 1.81342654 -0.50510823 153 | H -0.35458929 1.80210700 0.54342772 154 | H -0.31917678 -1.11570700 1.12065934 155 | 9 156 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.1 config_type=Normal_mode_slice energy=-4210.033376929504 pbc="F F F" 157 | C 0.00314620 -0.07945077 -0.49484596 158 | C 0.50254207 1.19273297 0.18910214 159 | O -0.83921750 -0.86182576 0.33622441 160 | H -0.54598590 0.15540301 -1.31170972 161 | H 0.89315668 -0.68014071 -0.87060122 162 | H 1.13219667 0.96408960 1.05546585 163 | H 1.11630822 1.82076137 -0.51399965 164 | H -0.36570251 1.80960196 0.54834820 165 | H -0.32048603 -1.11561265 1.11960871 166 | 9 167 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.2 config_type=Normal_mode_slice energy=-4209.256121293663 pbc="F F F" 168 | C -0.00203298 -0.07702004 -0.50052995 169 | C 0.50347312 1.19123481 0.19042831 170 | O -0.83905854 -0.86181303 0.33629690 171 | H -0.49583158 0.13406623 -1.23896891 172 | H 0.90382449 -0.68827805 -0.87615760 173 | H 1.12383995 0.96732567 1.04407993 174 | H 1.12435624 1.82809621 -0.52289106 175 | H -0.37681573 1.81709691 0.55326868 176 | H -0.32179527 -1.11551829 1.11855808 177 | 9 178 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.3 config_type=Normal_mode_slice energy=-4207.506502293128 pbc="F F F" 179 | C -0.00721217 -0.07458931 -0.50621393 180 | C 0.50440417 1.18973665 0.19175448 181 | O -0.83889958 -0.86180029 0.33636940 182 | H -0.44567727 0.11272945 -1.16622810 183 | H 0.91449231 -0.69641539 -0.88171397 184 | H 1.11548322 0.97056174 1.03269402 185 | H 1.13240426 1.83543104 -0.53178247 186 | H -0.38792895 1.82459187 0.55818916 187 | H -0.32310451 -1.11542394 1.11750745 188 | 9 189 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.4 config_type=Normal_mode_slice energy=-4204.109403707703 pbc="F F F" 190 | C -0.01239136 -0.07215858 -0.51189792 191 | C 0.50533521 1.18823849 0.19308065 192 | O -0.83874062 -0.86178756 0.33644189 193 | H -0.39552295 0.09139267 -1.09348729 194 | H 0.92516012 -0.70455273 -0.88727035 195 | H 1.10712650 0.97379781 1.02130811 196 | H 1.14045228 1.84276587 -0.54067388 197 | H -0.39904217 1.83208682 0.56310964 198 | H -0.32441375 -1.11532959 1.11645683 199 | -------------------------------------------------------------------------------- /dataset_ethanol/test_norm_mode_874.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.5 config_type=Normal_mode_slice energy=-4205.103658966119 pbc="F F F" 3 | C -0.00531626 -0.02973317 -0.36364759 4 | C 0.37419964 1.00630602 0.20854101 5 | O -0.74792188 -0.75722969 0.26626194 6 | H -0.51354191 0.36033215 -1.29113289 7 | H 0.97987802 -0.44857859 -0.79007103 8 | H 1.30391975 1.02876891 0.93959505 9 | H 0.89700739 1.11428227 -1.01497923 10 | H -0.27288006 1.97327251 0.43490901 11 | H -0.30398552 -1.10500416 1.06410429 12 | 9 13 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.4 config_type=Normal_mode_slice energy=-4205.901198937693 pbc="F F F" 14 | C -0.00440682 -0.03320972 -0.37201521 15 | C 0.38269373 1.01883436 0.20715667 16 | O -0.75401885 -0.76420361 0.27092127 17 | H -0.51904847 0.34809266 -1.29735407 18 | H 0.97338541 -0.46347358 -0.79506928 19 | H 1.29302866 1.02424121 0.94807883 20 | H 0.91109091 1.16089189 -0.98098783 21 | H -0.27832735 1.96186147 0.44214359 22 | H -0.30499827 -1.10571768 1.06787462 23 | 9 24 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.3 config_type=Normal_mode_slice energy=-4206.615483074737 pbc="F F F" 25 | C -0.00349738 -0.03668628 -0.38038284 26 | C 0.39118782 1.03136270 0.20577234 27 | O -0.76011582 -0.77117753 0.27558060 28 | H -0.52455502 0.33585317 -1.30357524 29 | H 0.96689280 -0.47836856 -0.80006754 30 | H 1.28213757 1.01971352 0.95656261 31 | H 0.92517443 1.20750151 -0.94699643 32 | H -0.28377463 1.95045044 0.44937817 33 | H -0.30601102 -1.10643121 1.07164496 34 | 9 35 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.2 config_type=Normal_mode_slice energy=-4207.250193382278 pbc="F F F" 36 | C -0.00258793 -0.04016283 -0.38875046 37 | C 0.39968192 1.04389104 0.20438800 38 | O -0.76621279 -0.77815145 0.28023994 39 | H -0.53006158 0.32361368 -1.30979642 40 | H 0.96040019 -0.49326355 -0.80506579 41 | H 1.27124648 1.01518583 0.96504639 42 | H 0.93925795 1.25411112 -0.91300503 43 | H -0.28922191 1.93903941 0.45661275 44 | H -0.30702377 -1.10714473 1.07541530 45 | 9 46 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.1 config_type=Normal_mode_slice energy=-4207.8093616832175 pbc="F F F" 47 | C -0.00167849 -0.04363939 -0.39711809 48 | C 0.40817601 1.05641938 0.20300367 49 | O -0.77230976 -0.78512537 0.28489927 50 | H -0.53556813 0.31137419 -1.31601759 51 | H 0.95390758 -0.50815854 -0.81006405 52 | H 1.26035539 1.01065814 0.97353017 53 | H 0.95334147 1.30072074 -0.87901363 54 | H -0.29466919 1.92762837 0.46384733 55 | H -0.30803652 -1.10785825 1.07918564 56 | 9 57 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-1.0 config_type=Normal_mode_slice energy=-4208.297281916964 pbc="F F F" 58 | C -0.00076905 -0.04711594 -0.40548571 59 | C 0.41667010 1.06894773 0.20161933 60 | O -0.77840674 -0.79209929 0.28955860 61 | H -0.54107468 0.29913470 -1.32223877 62 | H 0.94741497 -0.52305352 -0.81506230 63 | H 1.24946430 1.00613045 0.98201395 64 | H 0.96742500 1.34733036 -0.84502223 65 | H -0.30011647 1.91621734 0.47108191 66 | H -0.30904927 -1.10857177 1.08295597 67 | 9 68 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.9 config_type=Normal_mode_slice energy=-4208.718420886547 pbc="F F F" 69 | C 0.00014040 -0.05059250 -0.41385334 70 | C 0.42516419 1.08147607 0.20023499 71 | O -0.78450371 -0.79907321 0.29421793 72 | H -0.54658124 0.28689521 -1.32845995 73 | H 0.94092236 -0.53794851 -0.82006055 74 | H 1.23857321 1.00160276 0.99049773 75 | H 0.98150852 1.39393998 -0.81103083 76 | H -0.30556375 1.90480631 0.47831649 77 | H -0.31006203 -1.10928530 1.08672631 78 | 9 79 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.8 config_type=Normal_mode_slice energy=-4209.077337521596 pbc="F F F" 80 | C 0.00104984 -0.05406905 -0.42222097 81 | C 0.43365829 1.09400441 0.19885066 82 | O -0.79060068 -0.80604713 0.29887726 83 | H -0.55208779 0.27465572 -1.33468112 84 | H 0.93442975 -0.55284349 -0.82505881 85 | H 1.22768212 0.99707507 0.99898152 86 | H 0.99559204 1.44054960 -0.77703943 87 | H -0.31101104 1.89339527 0.48555107 88 | H -0.31107478 -1.10999882 1.09049665 89 | 9 90 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.7 config_type=Normal_mode_slice energy=-4209.378613461786 pbc="F F F" 91 | C 0.00195929 -0.05754561 -0.43058859 92 | C 0.44215238 1.10653275 0.19746632 93 | O -0.79669765 -0.81302105 0.30353659 94 | H -0.55759435 0.26241623 -1.34090230 95 | H 0.92793714 -0.56773848 -0.83005706 96 | H 1.21679103 0.99254738 1.00746530 97 | H 1.00967556 1.48715922 -0.74304803 98 | H -0.31645832 1.88198424 0.49278565 99 | H -0.31208753 -1.11071234 1.09426698 100 | 9 101 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.6 config_type=Normal_mode_slice energy=-4209.626791604532 pbc="F F F" 102 | C 0.00286873 -0.06102217 -0.43895622 103 | C 0.45064647 1.11906109 0.19608199 104 | O -0.80279463 -0.81999497 0.30819593 105 | H -0.56310090 0.25017674 -1.34712348 106 | H 0.92144452 -0.58263346 -0.83505531 107 | H 1.20589994 0.98801968 1.01594908 108 | H 1.02375908 1.53376883 -0.70905663 109 | H -0.32190560 1.87057321 0.50002024 110 | H -0.31310028 -1.11142586 1.09803732 111 | 9 112 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.5 config_type=Normal_mode_slice energy=-4209.826316794826 pbc="F F F" 113 | C 0.00377817 -0.06449872 -0.44732384 114 | C 0.45914056 1.13158943 0.19469765 115 | O -0.80889160 -0.82696889 0.31285526 116 | H -0.56860745 0.23793725 -1.35334465 117 | H 0.91495191 -0.59752845 -0.84005357 118 | H 1.19500885 0.98349199 1.02443286 119 | H 1.03784260 1.58037845 -0.67506523 120 | H -0.32735288 1.85916217 0.50725482 121 | H -0.31411303 -1.11213939 1.10180766 122 | 9 123 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.4 config_type=Normal_mode_slice energy=-4209.981473526487 pbc="F F F" 124 | C 0.00468762 -0.06797528 -0.45569147 125 | C 0.46763466 1.14411777 0.19331331 126 | O -0.81498857 -0.83394281 0.31751459 127 | H -0.57411401 0.22569776 -1.35956583 128 | H 0.90845930 -0.61242343 -0.84505182 129 | H 1.18411775 0.97896430 1.03291664 130 | H 1.05192612 1.62698807 -0.64107383 131 | H -0.33280016 1.84775114 0.51448940 132 | H -0.31512578 -1.11285291 1.10557799 133 | 9 134 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.3 config_type=Normal_mode_slice energy=-4210.096310062994 pbc="F F F" 135 | C 0.00559706 -0.07145183 -0.46405910 136 | C 0.47612875 1.15664611 0.19192898 137 | O -0.82108554 -0.84091673 0.32217392 138 | H -0.57962056 0.21345827 -1.36578700 139 | H 0.90196669 -0.62731842 -0.85005008 140 | H 1.17322666 0.97443661 1.04140042 141 | H 1.06600964 1.67359769 -0.60708243 142 | H -0.33824744 1.83634011 0.52172398 143 | H -0.31613853 -1.11356643 1.10934833 144 | 9 145 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.2 config_type=Normal_mode_slice energy=-4210.174550886535 pbc="F F F" 146 | C 0.00650650 -0.07492839 -0.47242672 147 | C 0.48462284 1.16917445 0.19054464 148 | O -0.82718251 -0.84789065 0.32683325 149 | H -0.58512712 0.20121878 -1.37200818 150 | H 0.89547408 -0.64221341 -0.85504833 151 | H 1.16233557 0.96990892 1.04988420 152 | H 1.08009316 1.72020731 -0.57309103 153 | H -0.34369473 1.82492907 0.52895856 154 | H -0.31715128 -1.11427996 1.11311867 155 | 9 156 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=-0.1 config_type=Normal_mode_slice energy=-4210.219510125202 pbc="F F F" 157 | C 0.00741595 -0.07840494 -0.48079435 158 | C 0.49311693 1.18170279 0.18916031 159 | O -0.83327949 -0.85486457 0.33149259 160 | H -0.59063367 0.18897929 -1.37822936 161 | H 0.88898147 -0.65710839 -0.86004658 162 | H 1.15144448 0.96538123 1.05836798 163 | H 1.09417668 1.76681692 -0.53909963 164 | H -0.34914201 1.81351804 0.53619314 165 | H -0.31816403 -1.11499348 1.11688900 166 | 9 167 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.0 config_type=Normal_mode_slice energy=-4210.234014658785 pbc="F F F" 168 | C 0.00832539 -0.08188150 -0.48916197 169 | C 0.50161103 1.19423113 0.18777597 170 | O -0.83937646 -0.86183849 0.33615192 171 | H -0.59614022 0.17673980 -1.38445053 172 | H 0.88248886 -0.67200338 -0.86504484 173 | H 1.14055339 0.96085354 1.06685176 174 | H 1.10826020 1.81342654 -0.50510823 175 | H -0.35458929 1.80210700 0.54342772 176 | H -0.31917678 -1.11570700 1.12065934 177 | 9 178 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.1 config_type=Normal_mode_slice energy=-4210.220347370434 pbc="F F F" 179 | C 0.00923483 -0.08535805 -0.49752960 180 | C 0.51010512 1.20675947 0.18639163 181 | O -0.84547343 -0.86881241 0.34081125 182 | H -0.60164678 0.16450031 -1.39067171 183 | H 0.87599625 -0.68689836 -0.87004309 184 | H 1.12966230 0.95632585 1.07533554 185 | H 1.12234373 1.86003616 -0.47111683 186 | H -0.36003657 1.79069597 0.55066230 187 | H -0.32018953 -1.11642052 1.12442968 188 | 9 189 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.2 config_type=Normal_mode_slice energy=-4210.180222487831 pbc="F F F" 190 | C 0.01014428 -0.08883461 -0.50589723 191 | C 0.51859921 1.21928781 0.18500730 192 | O -0.85157040 -0.87578633 0.34547058 193 | H -0.60715333 0.15226082 -1.39689289 194 | H 0.86950364 -0.70179335 -0.87504135 195 | H 1.11877121 0.95179815 1.08381932 196 | H 1.13642725 1.90664578 -0.43712543 197 | H -0.36548385 1.77928494 0.55789688 198 | H -0.32120228 -1.11713405 1.12820001 199 | 9 200 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.3 config_type=Normal_mode_slice energy=-4210.114798917788 pbc="F F F" 201 | C 0.01105372 -0.09231116 -0.51426485 202 | C 0.52709330 1.23181615 0.18362296 203 | O -0.85766737 -0.88276025 0.35012991 204 | H -0.61265989 0.14002132 -1.40311406 205 | H 0.86301103 -0.71668833 -0.88003960 206 | H 1.10788012 0.94727046 1.09230310 207 | H 1.15051077 1.95325540 -0.40313403 208 | H -0.37093113 1.76787390 0.56513146 209 | H -0.32221504 -1.11784757 1.13197035 210 | 9 211 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.4 config_type=Normal_mode_slice energy=-4210.024730671625 pbc="F F F" 212 | C 0.01196316 -0.09578772 -0.52263248 213 | C 0.53558740 1.24434449 0.18223862 214 | O -0.86376435 -0.88973417 0.35478924 215 | H -0.61816644 0.12778183 -1.40933524 216 | H 0.85651842 -0.73158332 -0.88503785 217 | H 1.09698903 0.94274277 1.10078688 218 | H 1.16459429 1.99986502 -0.36914263 219 | H -0.37637842 1.75646287 0.57236604 220 | H -0.32322779 -1.11856109 1.13574069 221 | 9 222 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.5 config_type=Normal_mode_slice energy=-4209.9102490448995 pbc="F F F" 223 | C 0.01287261 -0.09926427 -0.53100010 224 | C 0.54408149 1.25687283 0.18085429 225 | O -0.86986132 -0.89670809 0.35944858 226 | H -0.62367299 0.11554234 -1.41555641 227 | H 0.85002581 -0.74647830 -0.89003611 228 | H 1.08609794 0.93821508 1.10927066 229 | H 1.17867781 2.04647463 -0.33515123 230 | H -0.38182570 1.74505184 0.57960062 231 | H -0.32424054 -1.11927461 1.13951102 232 | 9 233 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.6 config_type=Normal_mode_slice energy=-4209.771269683593 pbc="F F F" 234 | C 0.01378205 -0.10274083 -0.53936773 235 | C 0.55257558 1.26940118 0.17946995 236 | O -0.87595829 -0.90368201 0.36410791 237 | H -0.62917955 0.10330285 -1.42177759 238 | H 0.84353320 -0.76137329 -0.89503436 239 | H 1.07520685 0.93368739 1.11775444 240 | H 1.19276133 2.09308425 -0.30115983 241 | H -0.38727298 1.73364080 0.58683520 242 | H -0.32525329 -1.11998814 1.14328136 243 | 9 244 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.7 config_type=Normal_mode_slice energy=-4209.607512856046 pbc="F F F" 245 | C 0.01469149 -0.10621738 -0.54773535 246 | C 0.56106967 1.28192952 0.17808562 247 | O -0.88205526 -0.91065593 0.36876724 248 | H -0.63468610 0.09106336 -1.42799877 249 | H 0.83704059 -0.77626828 -0.90003261 250 | H 1.06431576 0.92915970 1.12623822 251 | H 1.20684485 2.13969387 -0.26716843 252 | H -0.39272026 1.72222977 0.59406979 253 | H -0.32626604 -1.12070166 1.14705170 254 | 9 255 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.8 config_type=Normal_mode_slice energy=-4209.418623575687 pbc="F F F" 256 | C 0.01560094 -0.10969394 -0.55610298 257 | C 0.56956377 1.29445786 0.17670128 258 | O -0.88815224 -0.91762985 0.37342657 259 | H -0.64019266 0.07882387 -1.43421994 260 | H 0.83054798 -0.79116326 -0.90503087 261 | H 1.05342467 0.92463201 1.13472200 262 | H 1.22092837 2.18630349 -0.23317703 263 | H -0.39816754 1.71081874 0.60130437 264 | H -0.32727879 -1.12141518 1.15082203 265 | 9 266 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=0.9 config_type=Normal_mode_slice energy=-4209.204282402204 pbc="F F F" 267 | C 0.01651038 -0.11317050 -0.56447061 268 | C 0.57805786 1.30698620 0.17531694 269 | O -0.89424921 -0.92460377 0.37808590 270 | H -0.64569921 0.06658438 -1.44044112 271 | H 0.82405537 -0.80605825 -0.91002912 272 | H 1.04253358 0.92010432 1.14320578 273 | H 1.23501189 2.23291311 -0.19918563 274 | H -0.40361482 1.69940770 0.60853895 275 | H -0.32829154 -1.12212870 1.15459237 276 | 9 277 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.0 config_type=Normal_mode_slice energy=-4208.964297269089 pbc="F F F" 278 | C 0.01741983 -0.11664705 -0.57283823 279 | C 0.58655195 1.31951454 0.17393261 280 | O -0.90034618 -0.93157769 0.38274524 281 | H -0.65120576 0.05434489 -1.44666230 282 | H 0.81756276 -0.82095323 -0.91502738 283 | H 1.03164249 0.91557662 1.15168956 284 | H 1.24909541 2.27952272 -0.16519423 285 | H -0.40906211 1.68799667 0.61577353 286 | H -0.32930429 -1.12284223 1.15836271 287 | 9 288 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.1 config_type=Normal_mode_slice energy=-4208.6986738725045 pbc="F F F" 289 | C 0.01832927 -0.12012361 -0.58120586 290 | C 0.59504604 1.33204288 0.17254827 291 | O -0.90644315 -0.93855161 0.38740457 292 | H -0.65671232 0.04210540 -1.45288347 293 | H 0.81107015 -0.83584822 -0.92002563 294 | H 1.02075140 0.91104893 1.16017334 295 | H 1.26317893 2.32613234 -0.13120283 296 | H -0.41450939 1.67658564 0.62300811 297 | H -0.33031704 -1.12355575 1.16213304 298 | 9 299 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.2 config_type=Normal_mode_slice energy=-4208.4076578283775 pbc="F F F" 300 | C 0.01923871 -0.12360016 -0.58957348 301 | C 0.60354014 1.34457122 0.17116394 302 | O -0.91254012 -0.94552553 0.39206390 303 | H -0.66221887 0.02986591 -1.45910465 304 | H 0.80457754 -0.85074320 -0.92502388 305 | H 1.00986031 0.90652124 1.16865712 306 | H 1.27726246 2.37274196 -0.09721143 307 | H -0.41995667 1.66517460 0.63024269 308 | H -0.33132979 -1.12426927 1.16590338 309 | 9 310 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.3 config_type=Normal_mode_slice energy=-4208.091753092857 pbc="F F F" 311 | C 0.02014816 -0.12707672 -0.59794111 312 | C 0.61203423 1.35709956 0.16977960 313 | O -0.91863710 -0.95249945 0.39672323 314 | H -0.66772543 0.01762642 -1.46532582 315 | H 0.79808493 -0.86563819 -0.93002214 316 | H 0.99896922 0.90199355 1.17714090 317 | H 1.29134598 2.41935158 -0.06322003 318 | H -0.42540395 1.65376357 0.63747727 319 | H -0.33234254 -1.12498280 1.16967372 320 | 9 321 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.4 config_type=Normal_mode_slice energy=-4207.751721166077 pbc="F F F" 322 | C 0.02105760 -0.13055327 -0.60630874 323 | C 0.62052832 1.36962790 0.16839526 324 | O -0.92473407 -0.95947337 0.40138256 325 | H -0.67323198 0.00538693 -1.47154700 326 | H 0.79159232 -0.88053317 -0.93502039 327 | H 0.98807812 0.89746586 1.18562468 328 | H 1.30542950 2.46596120 -0.02922863 329 | H -0.43085123 1.64235253 0.64471185 330 | H -0.33335529 -1.12569632 1.17344405 331 | 9 332 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.5 config_type=Normal_mode_slice energy=-4207.388563801229 pbc="F F F" 333 | C 0.02196704 -0.13402983 -0.61467636 334 | C 0.62902241 1.38215624 0.16701093 335 | O -0.93083104 -0.96644729 0.40604189 336 | H -0.67873853 -0.00685256 -1.47776818 337 | H 0.78509971 -0.89542816 -0.94001864 338 | H 0.97718703 0.89293817 1.19410846 339 | H 1.31951302 2.51257082 0.00476277 340 | H -0.43629851 1.63094150 0.65194643 341 | H -0.33436804 -1.12640984 1.17721439 342 | 9 343 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.6 config_type=Normal_mode_slice energy=-4207.003494634453 pbc="F F F" 344 | C 0.02287649 -0.13750638 -0.62304399 345 | C 0.63751651 1.39468458 0.16562659 346 | O -0.93692801 -0.97342121 0.41070123 347 | H -0.68424509 -0.01909205 -1.48398935 348 | H 0.77860710 -0.91032315 -0.94501690 349 | H 0.96629594 0.88841048 1.20259224 350 | H 1.33359654 2.55918043 0.03875417 351 | H -0.44174580 1.61953047 0.65918101 352 | H -0.33538080 -1.12712336 1.18098473 353 | 9 354 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.7 config_type=Normal_mode_slice energy=-4206.597905325122 pbc="F F F" 355 | C 0.02378593 -0.14098294 -0.63141161 356 | C 0.64601060 1.40721292 0.16424226 357 | O -0.94302499 -0.98039513 0.41536056 358 | H -0.68975164 -0.03133154 -1.49021053 359 | H 0.77211449 -0.92521813 -0.95001515 360 | H 0.95540485 0.88388279 1.21107602 361 | H 1.34768006 2.60579005 0.07274557 362 | H -0.44719308 1.60811943 0.66641559 363 | H -0.33639355 -1.12783689 1.18475506 364 | 9 365 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.8 config_type=Normal_mode_slice energy=-4206.173330116841 pbc="F F F" 366 | C 0.02469537 -0.14445949 -0.63977924 367 | C 0.65450469 1.41974126 0.16285792 368 | O -0.94912196 -0.98736905 0.42001989 369 | H -0.69525820 -0.04357103 -1.49643171 370 | H 0.76562188 -0.94011312 -0.95501341 371 | H 0.94451376 0.87935509 1.21955980 372 | H 1.36176358 2.65239967 0.10673697 373 | H -0.45264036 1.59670840 0.67365017 374 | H -0.33740630 -1.12855041 1.18852540 375 | 9 376 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=1.9 config_type=Normal_mode_slice energy=-4205.731412882827 pbc="F F F" 377 | C 0.02560482 -0.14793605 -0.64814687 378 | C 0.66299878 1.43226960 0.16147358 379 | O -0.95521893 -0.99434297 0.42467922 380 | H -0.70076475 -0.05581052 -1.50265288 381 | H 0.75912927 -0.95500810 -0.96001166 382 | H 0.93362267 0.87482740 1.22804358 383 | H 1.37584710 2.69900929 0.14072837 384 | H -0.45808764 1.58529737 0.68088475 385 | H -0.33841905 -1.12926393 1.19229574 386 | 9 387 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=2.0 config_type=Normal_mode_slice energy=-4205.273875870696 pbc="F F F" 388 | C 0.02651426 -0.15141260 -0.65651449 389 | C 0.67149288 1.44479794 0.16008925 390 | O -0.96131590 -1.00131689 0.42933855 391 | H -0.70627130 -0.06805001 -1.50887406 392 | H 0.75263666 -0.96990309 -0.96500991 393 | H 0.92273158 0.87029971 1.23652736 394 | H 1.38993062 2.74561891 0.17471977 395 | H -0.46353492 1.57388633 0.68811933 396 | H -0.33943180 -1.12997745 1.19606608 397 | 9 398 | Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3 displacement=2.1 config_type=Normal_mode_slice energy=-4204.802490657492 pbc="F F F" 399 | C 0.02742370 -0.15488916 -0.66488212 400 | C 0.67998697 1.45732628 0.15870491 401 | O -0.96741287 -1.00829081 0.43399788 402 | H -0.71177786 -0.08028950 -1.51509523 403 | H 0.74614405 -0.98479807 -0.97000817 404 | H 0.91184049 0.86577202 1.24501114 405 | H 1.40401414 2.79222852 0.20871117 406 | H -0.46898220 1.56247530 0.69535392 407 | H -0.34044455 -1.13069098 1.19983641 408 | --------------------------------------------------------------------------------