iterations/neb0_image05_iter11.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_image05
@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 {} {0.356652896151 0.540554214719 0.422742804102} C1 1 1
14 {} {0.337586897533 0.507515406071 0.53374643536} Si1 2 1
14 {} {0.411689523541 0.583115999173 0.418387310846} Si2 3 1
8 {} {0.340882715653 0.567798176176 0.608993752021} O1 4 1
8 {} {0.284651271854 0.485604116153 0.525809342238} O2 5 1
6 {} {0.369267431265 0.431570481272 0.569166036885} C2 6 1
6 {} {0.460611556106 0.525884922815 0.412071392935} C3 7 1
8 {} {0.413507576541 0.627050049882 0.513699596378} O3 8 1
8 {} {0.412144065227 0.633750058585 0.330533464892} O4 9 1
14 {} {0.232311499536 0.491173247132 0.556408483107} Si3 10 1
7 {} {0.212736967663 0.412417055848 0.587879640806} N1 11 1
14 {} {0.176701609924 0.408123910074 0.679750605153} Si4 12 1
14 {} {0.228336536128 0.342419474783 0.523862827242} Si5 13 1
7 {} {0.229532327569 0.354888309265 0.41030653375} N2 14 1
7 {} {0.129178707009 0.456464572919 0.672566805032} N3 15 1
1 {} {0.356224419663 0.500124980067 0.372691477764} H1 16 1
1 {} {0.331712195746 0.577662029442 0.400713601637} H2 17 1
1 {} {0.36465409027 0.59995773897 0.595953697682} H3 18 1
1 {} {0.365936309326 0.390563997747 0.520679548432} H4 19 1
1 {} {0.356593832097 0.413499691146 0.633665394885} H5 20 1
1 {} {0.404985082561 0.442537593569 0.577440254352} H6 21 1
1 {} {0.492653585204 0.552800769153 0.411578725955} H7 22 1
1 {} {0.459347070121 0.494851479426 0.351474930808} H8 23 1
1 {} {0.46154173991 0.49181430604 0.469441054442} H9 24 1
1 {} {0.438737247494 0.656414523057 0.523866650286} H10 25 1
1 {} {0.440566852176 0.642413509538 0.302008366912} H11 26 1
1 {} {0.226595146665 0.536817705628 0.634416841339} H12 27 1
1 {} {0.20685087049 0.517737137951 0.478673947849} H13 28 1
1 {} {0.163818856159 0.336406215636 0.687877210026} H14 29 1
1 {} {0.199748892776 0.432465636595 0.761622229267} H15 30 1
1 {} {0.274247961986 0.32074154275 0.548797043369} H16 31 1
1 {} {0.1952019561 0.289029014605 0.544209160514} H17 32 1
1 {} {0.255986404133 0.378810937923 0.382356205786} H18 33 1
1 {} {0.201053316205 0.365494131821 0.376299443117} H19 34 1
1 {} {0.129004468445 0.504065324108 0.696306208136} H20 35 1
1 {} {0.106516511007 0.450473420796 0.622772763221} H21 36 1
6 {} {0.585300468985 0.342148743155 0.309203149818} C4 37 1
14 {} {0.580616047223 0.375513816907 0.426257359073} Si6 38 1
14 {} {0.569352805258 0.253082477721 0.291244466258} Si7 39 1
8 {} {0.609276394697 0.326575198485 0.494203595461} O5 40 1
8 {} {0.603130791714 0.450712911675 0.431105069639} O6 41 1
6 {} {0.521627551785 0.383601982553 0.463019953869} C5 42 1
6 {} {0.508457659524 0.242419024282 0.267642134609} C6 43 1
8 {} {0.584645585374 0.214413903572 0.385496157208} O7 44 1
8 {} {0.599076811411 0.216034168754 0.211384169626} O8 45 1
14 {} {0.64690471411 0.495511433934 0.459765759992} Si8 46 1
7 {} {0.63135885414 0.576527848532 0.486827908047} N4 47 1
14 {} {0.637971335033 0.604289404632 0.597239389889} Si9 48 1
14 {} {0.607481599476 0.630221152749 0.408062969995} Si10 49 1
7 {} {0.618569650917 0.611035359821 0.298085845126} N5 50 1
7 {} {0.690676458628 0.624046245945 0.633602635363} N6 51 1
1 {} {0.565885022541 0.373878707406 0.263195652783} H22 52 1
1 {} {0.620624994228 0.347250261919 0.289580065898} H23 53 1
1 {} {0.607610845084 0.279460320876 0.476684953518} H24 54 1
1 {} {0.502739554191 0.416254374674 0.41825717143} H25 55 1
1 {} {0.520096877215 0.40570675507 0.530076900685} H26 56 1
1 {} {0.504543300583 0.33506289336 0.465266723626} H27 57 1
1 {} {0.499142185131 0.189307668505 0.26300690683} H28 58 1
1 {} {0.499196254399 0.266557965693 0.204272818146} H29 59 1
1 {} {0.488034802586 0.265285772396 0.320402338299} H30 60 1
1 {} {0.587335869437 0.166063152338 0.38326056512} H31 61 1
1 {} {0.585870298757 0.212016604067 0.152644011881} H32 62 1
1 {} {0.668918947225 0.46677789773 0.540475876298} H33 63 1
1 {} {0.67861002519 0.4951539594 0.383145328546} H34 64 1
1 {} {0.610349345282 0.666329183584 0.603857632115} H35 65 1
1 {} {0.621502680889 0.551288920003 0.658898124598} H36 66 1
1 {} {0.55770628653 0.629454145627 0.415457606102} H37 67 1
1 {} {0.62444274371 0.699113206871 0.425880536267} H38 68 1
1 {} {0.602204430844 0.572496386674 0.268128456019} H39 69 1
1 {} {0.65020844911 0.614540729279 0.273900504578} H40 70 1
1 {} {0.712012160415 0.586881069223 0.651390022988} H41 71 1
1 {} {0.707581770357 0.663100982853 0.606393752733} H42 72 1
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