iterations/neb0_image01_iter15.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_image01
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.349251511413 0.559862533768 0.421638818192} C1 1 1
14 {} {0.330173172445 0.52683152736 0.532673574249} Si1 2 1
14 {} {0.404474493748 0.602021377327 0.417372245478} Si2 3 1
8 {} {0.333490539623 0.587137181202 0.607916311399} O1 4 1
8 {} {0.277286165969 0.504948102235 0.524704163102} O2 5 1
6 {} {0.361867944597 0.45090783205 0.568086819607} C2 6 1
6 {} {0.453580128143 0.544428708101 0.411173806555} C3 7 1
8 {} {0.406141305943 0.646348238782 0.512526699285} O3 8 1
8 {} {0.40482048904 0.653071219517 0.329707517548} O4 9 1
14 {} {0.224908193681 0.510485781399 0.555351625736} Si3 10 1
7 {} {0.205331133707 0.431746983985 0.586790373698} N1 11 1
14 {} {0.169297867484 0.427476652526 0.678648200463} Si4 12 1
14 {} {0.22093317247 0.361758374474 0.522777151227} Si5 13 1
7 {} {0.222144870627 0.374267176519 0.409226609138} N2 14 1
7 {} {0.121786705701 0.47582399009 0.671513153857} N3 15 1
1 {} {0.348824952257 0.519449352383 0.371588655526} H1 16 1
1 {} {0.32431358499 0.597018361883 0.399630641224} H2 17 1
1 {} {0.357244700652 0.619284341817 0.59487946941} H3 18 1
1 {} {0.358540526897 0.409907445063 0.51959604888} H4 19 1
1 {} {0.349200316893 0.432850909392 0.632597175343} H5 20 1
1 {} {0.397580955775 0.461902749207 0.576366945679} H6 21 1
1 {} {0.485369745604 0.572055375284 0.410395032233} H7 22 1
1 {} {0.452182305169 0.513822510137 0.350220041389} H8 23 1
1 {} {0.454547679485 0.510235912717 0.468600577589} H9 24 1
1 {} {0.431326620322 0.675761642259 0.522810430758} H10 25 1
1 {} {0.433154868066 0.661691870455 0.300848205372} H11 26 1
1 {} {0.219203469481 0.556162175925 0.633334695371} H12 27 1
1 {} {0.199462863956 0.537079394717 0.477614597968} H13 28 1
1 {} {0.156425352946 0.35576938927 0.686795486697} H14 29 1
1 {} {0.19234859114 0.451816607251 0.760539287625} H15 30 1
1 {} {0.266856091899 0.340089494297 0.547711125886} H16 31 1
1 {} {0.18780005898 0.308369556727 0.543125412956} H17 32 1
1 {} {0.248598852133 0.398172082565 0.381257238357} H18 33 1
1 {} {0.19365670099 0.38484696782 0.375207681494} H19 34 1
1 {} {0.121605453177 0.523423525598 0.695226336016} H20 35 1
1 {} {0.0991254075949 0.469837551343 0.621703870237} H21 36 1
6 {} {0.592702520219 0.32277629121 0.310233200174} C4 37 1
14 {} {0.587921444369 0.356317606261 0.427217490157} Si6 38 1
14 {} {0.576741463287 0.233692379 0.292337932003} Si7 39 1
8 {} {0.616537296351 0.307266471103 0.495264834894} O5 40 1
8 {} {0.610575948825 0.43139299339 0.432233561863} O6 41 1
6 {} {0.528658719074 0.365070016379 0.463826286878} C5 42 1
6 {} {0.515843766182 0.22306275866 0.268725712083} C6 43 1
8 {} {0.59205804514 0.195060099059 0.386582486222} O7 44 1
8 {} {0.606454337817 0.196673873337 0.212480389519} O8 45 1
14 {} {0.654298948676 0.476196199362 0.460881614299} Si8 46 1
7 {} {0.638805317538 0.557256739854 0.488006583348} N4 47 1
14 {} {0.645218562413 0.584886011351 0.598307545611} Si9 48 1
14 {} {0.614841349825 0.610926711154 0.408889782806} Si10 49 1
7 {} {0.62601397621 0.591652861096 0.299112950421} N5 50 1
7 {} {0.698005906386 0.604673176039 0.634665975402} N6 51 1
1 {} {0.573281325219 0.354534430847 0.264291584265} H22 52 1
1 {} {0.628027891286 0.32790025256 0.290649758732} H23 53 1
1 {} {0.615001443213 0.260121017514 0.477741792812} H24 54 1
1 {} {0.509524373602 0.398054070081 0.419285467497} H25 55 1
1 {} {0.527433316375 0.386506389774 0.531369986901} H26 56 1
1 {} {0.511869861943 0.316154499094 0.466183260562} H27 57 1
1 {} {0.506532744951 0.16994677267 0.264076977636} H28 58 1
1 {} {0.506589421496 0.247220760429 0.205352784699} H29 59 1
1 {} {0.495424877791 0.245957202029 0.321474883033} H30 60 1
1 {} {0.594738851867 0.146714228613 0.384330010211} H31 61 1
1 {} {0.593266165052 0.192687378085 0.153718721245} H32 62 1
1 {} {0.676312772554 0.447424883293 0.541532797082} H33 63 1
1 {} {0.686007027556 0.47579369337 0.384226369402} H34 64 1
1 {} {0.617765699425 0.647002701451 0.60496074682} H35 65 1
1 {} {0.628920131354 0.531947414397 0.660027474332} H36 66 1
1 {} {0.565087913734 0.610112676649 0.416610717327} H37 67 1
1 {} {0.631874633539 0.679741464801 0.426991300539} H38 68 1
1 {} {0.609607087821 0.553267509296 0.269326868538} H39 69 1
1 {} {0.657533789331 0.595178768156 0.275088837964} H40 70 1
1 {} {0.719463513116 0.567453173957 0.652509497361} H41 71 1
1 {} {0.715034727751 0.643839939585 0.607414093641} H42 72 1
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