iterations/neb0_image03_iter18.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 {} {0.352982468409 0.550238467372 0.422163818815} C1 1 1
14 {} {0.333922362265 0.517230060012 0.533253225803} Si1 2 1
14 {} {0.408163878638 0.59247333805 0.417938290113} Si2 3 1
8 {} {0.337177370397 0.577491067237 0.608501775526} O1 4 1
8 {} {0.281010796935 0.49532853876 0.525238702816} O2 5 1
6 {} {0.365559904288 0.441253530877 0.5686568315} C2 6 1
6 {} {0.457234838161 0.534892824984 0.411680942239} C3 7 1
8 {} {0.409827519161 0.636723970615 0.513141270492} O3 8 1
8 {} {0.408487535258 0.643441459124 0.330215931879} O4 9 1
14 {} {0.228674943189 0.500848750459 0.55588097434} Si3 10 1
7 {} {0.209044337216 0.422146302786 0.587313500073} N1 11 1
14 {} {0.172990821189 0.417851709726 0.679119846787} Si4 12 1
14 {} {0.224606507406 0.352152535511 0.52333568963} Si5 13 1
7 {} {0.225815666012 0.36464106489 0.409768396886} N2 14 1
7 {} {0.125478535708 0.466183906519 0.672008288276} N3 15 1
1 {} {0.352534355001 0.509798446953 0.372142905395} H1 16 1
1 {} {0.328008511718 0.587340283026 0.400176552219} H2 17 1
1 {} {0.360959722993 0.60966791152 0.595412075837} H3 18 1
1 {} {0.362226561185 0.400254298614 0.520151099728} H4 19 1
1 {} {0.352894073327 0.423180086599 0.633162943541} H5 20 1
1 {} {0.401271364708 0.452227469173 0.576908353448} H6 21 1
1 {} {0.489037076169 0.56246374994 0.410980510292} H7 22 1
1 {} {0.455805200307 0.504250463248 0.350759156878} H8 23 1
1 {} {0.458149023689 0.500757779883 0.469118181001} H9 24 1
1 {} {0.43503580817 0.6661454872 0.523370948614} H10 25 1
1 {} {0.436863944758 0.652094434944 0.301392106057} H11 26 1
1 {} {0.222908497835 0.54651803058 0.633892077376} H12 27 1
1 {} {0.203174435817 0.527426872513 0.478170306488} H13 28 1
1 {} {0.160121554695 0.346142227079 0.687326659616} H14 29 1
1 {} {0.196037796844 0.442168640386 0.761016578823} H15 30 1
1 {} {0.2705258258 0.330438483086 0.548225867599} H16 31 1
1 {} {0.191480693465 0.29871898366 0.543661331287} H17 32 1
1 {} {0.252293806501 0.388525631064 0.381783073614} H18 33 1
1 {} {0.197349086216 0.375216793248 0.375739655397} H19 34 1
1 {} {0.12530076113 0.513800000079 0.695752564612} H20 35 1
1 {} {0.102816214091 0.460198807533 0.622265023767} H21 36 1
6 {} {0.589013516105 0.332415502424 0.309714883187} C4 37 1
14 {} {0.584252446771 0.365889860837 0.426736911178} Si6 38 1
14 {} {0.57303153484 0.243332264984 0.291727961832} Si7 39 1
8 {} {0.612938758626 0.316872340898 0.494731502895} O5 40 1
8 {} {0.606855368711 0.441010746132 0.431682415843} O6 41 1
6 {} {0.525016611346 0.374544546562 0.463338664998} C5 42 1
6 {} {0.512152813573 0.232710714185 0.268170803181} C6 43 1
8 {} {0.588204733035 0.204697848424 0.38606761713} O7 44 1
8 {} {0.602717765455 0.206253092672 0.211866843436} O8 45 1
14 {} {0.650618019086 0.485758289517 0.460406590649} Si8 46 1
7 {} {0.635063353823 0.566853845292 0.487318035308} N4 47 1
14 {} {0.641514486108 0.594553855998 0.597800359432} Si9 48 1
14 {} {0.611167358262 0.620530137243 0.408382576632} Si10 49 1
7 {} {0.622251223613 0.601254484392 0.298829525472} N5 50 1
7 {} {0.69442505675 0.614414308436 0.634239368591} N6 51 1
1 {} {0.56959753631 0.364187461477 0.263767241524} H22 52 1
1 {} {0.624335320538 0.337560703415 0.290127019584} H23 53 1
1 {} {0.611320029998 0.269780752475 0.477220995697} H24 54 1
1 {} {0.505956698264 0.407504758364 0.418709245663} H25 55 1
1 {} {0.523750714662 0.396112869281 0.530820711568} H26 56 1
1 {} {0.508194094528 0.325662855795 0.465691095711} H27 57 1
1 {} {0.502862480546 0.179581942835 0.263555943537} H28 58 1
1 {} {0.502880203496 0.256859315692 0.204813068292} H29 59 1
1 {} {0.491748369158 0.255581505709 0.320959725023} H30 60 1
1 {} {0.5910626725 0.156395412081 0.38377957884} H31 61 1
1 {} {0.589565199872 0.202331371252 0.153119194292} H32 62 1
1 {} {0.67263362736 0.45707421382 0.541017573849} H33 63 1
1 {} {0.68231584805 0.485442750518 0.38367586139} H34 64 1
1 {} {0.614059160332 0.656619120929 0.60432240987} H35 65 1
1 {} {0.625207121307 0.54157917505 0.659360372935} H36 66 1
1 {} {0.561396835537 0.619817770017 0.416034615464} H37 67 1
1 {} {0.628170813892 0.689396904602 0.426381105531} H38 68 1
1 {} {0.605869908255 0.562887374402 0.268696937333} H39 69 1
1 {} {0.65390204505 0.60484347869 0.274482030319} H40 70 1
1 {} {0.715719461169 0.577180024721 0.651931081835} H41 71 1
1 {} {0.711288982517 0.653402341857 0.606980941091} H42 72 1
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