iterations/neb0_image03_iter10.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
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@data
6 {} {0.352967123659 0.550247537095 0.422167626596} C1 1 1
14 {} {0.333916232523 0.517233365053 0.533248852831} Si1 2 1
14 {} {0.408185318162 0.592468562516 0.417944080669} Si2 3 1
8 {} {0.337167236902 0.577512223975 0.608487944305} O1 4 1
8 {} {0.280964374597 0.495315201697 0.525262574187} O2 5 1
6 {} {0.365555267177 0.441268768242 0.568641960962} C2 6 1
6 {} {0.457226853451 0.534869977762 0.411696820525} C3 7 1
8 {} {0.409819716694 0.636740677253 0.513096533785} O3 8 1
8 {} {0.408498597984 0.643370218717 0.330187732299} O4 9 1
14 {} {0.228686574703 0.50086226957 0.555895968181} Si3 10 1
7 {} {0.209037396794 0.422139171765 0.587317720575} N1 11 1
14 {} {0.172980760728 0.417854254202 0.679103070402} Si4 12 1
14 {} {0.224603829435 0.352143514317 0.523321315058} Si5 13 1
7 {} {0.225826228128 0.364605439083 0.409773083624} N2 14 1
7 {} {0.12546308801 0.466183919621 0.672008467611} N3 15 1
1 {} {0.35251477874 0.509813237598 0.372130081191} H1 16 1
1 {} {0.328017806498 0.587379090446 0.400168801463} H2 17 1
1 {} {0.360949431208 0.609672834898 0.595417535968} H3 18 1
1 {} {0.362225036109 0.400277845831 0.520133922254} H4 19 1
1 {} {0.352882734767 0.423208476275 0.633135512011} H5 20 1
1 {} {0.401270689142 0.452250575937 0.57690430774} H6 21 1
1 {} {0.489040568096 0.562444448615 0.410962179839} H7 22 1
1 {} {0.455817144518 0.504224174382 0.350758129001} H8 23 1
1 {} {0.458187911024 0.500695401238 0.469113969285} H9 24 1
1 {} {0.435034444797 0.666123990278 0.52336041645} H10 25 1
1 {} {0.436858419824 0.652085089054 0.30140890444} H11 26 1
1 {} {0.222895749249 0.546524974346 0.633884734026} H12 27 1
1 {} {0.203162043071 0.527431969673 0.478175392842} H13 28 1
1 {} {0.16010704808 0.346121196724 0.687319134288} H14 29 1
1 {} {0.1960255364 0.442159815501 0.761045000888} H15 30 1
1 {} {0.270524725893 0.330457887152 0.548255856208} H16 31 1
1 {} {0.191486001455 0.298734128936 0.543667829266} H17 32 1
1 {} {0.252283015784 0.388521318205 0.381812328454} H18 33 1
1 {} {0.197353470757 0.37519706364 0.375765710564} H19 34 1
1 {} {0.125291143034 0.513780735049 0.695773205523} H20 35 1
1 {} {0.102807835534 0.46019001707 0.622234076273} H21 36 1
6 {} {0.589009636045 0.332401638321 0.309720267283} C4 37 1
14 {} {0.58423939145 0.365930650114 0.426735482775} Si6 38 1
14 {} {0.573052465877 0.243336868509 0.291727157702} Si7 39 1
8 {} {0.612911058977 0.31688267176 0.494747418908} O5 40 1
8 {} {0.606854393742 0.440993810136 0.431680776611} O6 41 1
6 {} {0.525003947021 0.374585274846 0.463333875092} C5 42 1
6 {} {0.512164479102 0.232703494424 0.268170748059} C6 43 1
8 {} {0.588251568358 0.204688759028 0.386050757606} O7 44 1
8 {} {0.602733111353 0.206278862996 0.211896975994} O8 45 1
14 {} {0.650624905317 0.485807591385 0.460352724678} Si8 46 1
7 {} {0.635079588584 0.566845172773 0.487363249522} N4 47 1
14 {} {0.641564898708 0.594556856334 0.59770874985} Si9 48 1
14 {} {0.611159521367 0.620549265469 0.408519052768} Si10 49 1
7 {} {0.622230905723 0.601425450751 0.298688642084} N5 50 1
7 {} {0.694424963425 0.614343240539 0.634083377583} N6 51 1
1 {} {0.569596263259 0.364172207103 0.263754232278} H22 52 1
1 {} {0.624338754807 0.337549804672 0.290122855059} H23 53 1
1 {} {0.611313612194 0.269766675939 0.477216663882} H24 54 1
1 {} {0.505927466593 0.407544814723 0.418761535928} H25 55 1
1 {} {0.523757401027 0.39612626583 0.530800998729} H26 56 1
1 {} {0.508195371107 0.325719745404 0.465687646717} H27 57 1
1 {} {0.502844329245 0.179595473791 0.263534149634} H28 58 1
1 {} {0.502908842301 0.256862648133 0.204813848914} H29 59 1
1 {} {0.491747062492 0.255595974018 0.320922916091} H30 60 1
1 {} {0.591038426709 0.156360927062 0.383806509305} H31 61 1
1 {} {0.589569381343 0.202314719075 0.153149449667} H32 62 1
1 {} {0.672634358838 0.457056360881 0.541043314052} H33 63 1
1 {} {0.682319986579 0.485439230426 0.383714963234} H34 64 1
1 {} {0.614056642689 0.656665238246 0.604433134018} H35 65 1
1 {} {0.625213971013 0.541580022215 0.65950718682} H36 66 1
1 {} {0.561434918233 0.619757063389 0.416035582902} H37 67 1
1 {} {0.628176891534 0.68941027132 0.426456097289} H38 68 1
1 {} {0.605895682321 0.562770928634 0.268682620139} H39 69 1
1 {} {0.65396129124 0.604838719746 0.274423157678} H40 70 1
1 {} {0.715695124423 0.57722019815 0.651905469667} H41 71 1
1 {} {0.711267218314 0.653340068018 0.606953915361} H42 72 1
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