iterations/neb0_image03_iter6.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
@end
@data
6 {} {0.352955685358 0.55025939184 0.422161683257} C1 1 1
14 {} {0.333918833585 0.517253760006 0.533234487412} Si1 2 1
14 {} {0.408188740389 0.592427658673 0.417959561109} Si2 3 1
8 {} {0.337154396966 0.577520190948 0.608482269767} O1 4 1
8 {} {0.28096042265 0.495293430975 0.525275250764} O2 5 1
6 {} {0.365549329799 0.44128601159 0.568624058676} C2 6 1
6 {} {0.457242416516 0.534825488024 0.411698477362} C3 7 1
8 {} {0.409801834062 0.636774560053 0.513077331419} O3 8 1
8 {} {0.40850253654 0.64331496954 0.330189463216} O4 9 1
14 {} {0.228682352168 0.500874212072 0.555888292311} Si3 10 1
7 {} {0.20902274894 0.422155343385 0.587319222269} N1 11 1
14 {} {0.172976639032 0.417835588575 0.679131941977} Si4 12 1
14 {} {0.224609406213 0.352151490833 0.523351455536} Si5 13 1
7 {} {0.225827724818 0.364561491433 0.40976925876} N2 14 1
7 {} {0.125462314619 0.466163611203 0.671989648563} N3 15 1
1 {} {0.35250570858 0.509825333454 0.372125920747} H1 16 1
1 {} {0.328017219349 0.587412444886 0.400163398758} H2 17 1
1 {} {0.36094598292 0.609676403151 0.595418857098} H3 18 1
1 {} {0.36222448383 0.400291511311 0.520120449173} H4 19 1
1 {} {0.3528758442 0.423228303138 0.633120869881} H5 20 1
1 {} {0.401263966703 0.452265773442 0.576902600798} H6 21 1
1 {} {0.489041411731 0.562438827198 0.41094028626} H7 22 1
1 {} {0.455826475893 0.504207089244 0.350739441145} H8 23 1
1 {} {0.458208763233 0.500654895688 0.469121109216} H9 24 1
1 {} {0.435039992895 0.666117223763 0.523357304013} H10 25 1
1 {} {0.436856929377 0.652084439556 0.30141031018} H11 26 1
1 {} {0.222882557395 0.54653141028 0.633893193738} H12 27 1
1 {} {0.203147271573 0.527434095639 0.478181297293} H13 28 1
1 {} {0.160093331057 0.346118536216 0.687307224871} H14 29 1
1 {} {0.196016726358 0.442156387463 0.761057397713} H15 30 1
1 {} {0.270532985239 0.33046484822 0.548276699953} H16 31 1
1 {} {0.191483631646 0.298738571147 0.543663177791} H17 32 1
1 {} {0.252274616537 0.388524584361 0.381821176099} H18 33 1
1 {} {0.197358197947 0.37519200311 0.375766711153} H19 34 1
1 {} {0.125279494636 0.513758839009 0.695770835263} H20 35 1
1 {} {0.10280215213 0.460203165142 0.622229126461} H21 36 1
6 {} {0.589011421982 0.332393862943 0.30971549427} C4 37 1
14 {} {0.584237484175 0.365954983057 0.426708901237} Si6 38 1
14 {} {0.573058922065 0.243320841643 0.2917608687} Si7 39 1
8 {} {0.6128862972 0.316877752499 0.49473201156} O5 40 1
8 {} {0.606865636065 0.440985560936 0.431695344605} O6 41 1
6 {} {0.524991048399 0.374624277269 0.463327973181} C5 42 1
6 {} {0.512163120928 0.232700299936 0.268164497062} C6 43 1
8 {} {0.588302772788 0.204677028568 0.386062417181} O7 44 1
8 {} {0.602756980059 0.206294701705 0.2118984682} O8 45 1
14 {} {0.650624057514 0.485832860523 0.460357491745} Si8 46 1
7 {} {0.635098444722 0.566887119732 0.487393003739} N4 47 1
14 {} {0.641462961945 0.594514433174 0.597714125046} Si9 48 1
14 {} {0.61119700729 0.620558585123 0.408239724739} Si10 49 1
7 {} {0.622202777711 0.601516429369 0.298588614976} N5 50 1
7 {} {0.694454632658 0.614325889859 0.633979978807} N6 51 1
1 {} {0.569597111826 0.364164872327 0.263758934941} H22 52 1
1 {} {0.624340993841 0.337542247657 0.29011977303} H23 53 1
1 {} {0.611313156911 0.269760445578 0.477226589648} H24 54 1
1 {} {0.505894657582 0.407592967687 0.418767237418} H25 55 1
1 {} {0.523762827718 0.396133282136 0.530819559583} H26 56 1
1 {} {0.508195767151 0.325740032891 0.465696687292} H27 57 1
1 {} {0.502833030265 0.179597367513 0.263516641718} H28 58 1
1 {} {0.50292148043 0.256873068675 0.204797962432} H29 59 1
1 {} {0.491742360059 0.255613766316 0.320902087928} H30 60 1
1 {} {0.591017895825 0.156343435078 0.383817091376} H31 61 1
1 {} {0.589572506816 0.202304941643 0.153179428924} H32 62 1
1 {} {0.672627744521 0.457040920646 0.541028435855} H33 63 1
1 {} {0.682334044486 0.48542641792 0.383721932141} H34 64 1
1 {} {0.614075823088 0.656702533743 0.604497223365} H35 65 1
1 {} {0.625226974233 0.541566221128 0.659654400862} H36 66 1
1 {} {0.561471661653 0.619706418281 0.416086559701} H37 67 1
1 {} {0.628170881414 0.689383440236 0.426564139307} H38 68 1
1 {} {0.605925796676 0.562749914797 0.268751553865} H39 69 1
1 {} {0.653969932484 0.604843725803 0.274466862814} H40 70 1
1 {} {0.715707728683 0.577203421488 0.651916631481} H41 71 1
1 {} {0.71128289988 0.65335037931 0.606917859274} H42 72 1
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