./iterations/neb0_image04_iter26.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_image04
@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 {} {0.35479428493 0.545418412728 0.422446138477} C1 1 1
14 {} {0.33574942233 0.512319540226 0.53349874593} Si1 2 1
14 {} {0.409907562559 0.587848614455 0.418180763262} Si2 3 1
8 {} {0.339058439373 0.572573299994 0.60875448483} O1 4 1
8 {} {0.282832096441 0.490251169119 0.525511020841} O2 5 1
6 {} {0.367414299336 0.436388580769 0.568902880707} C2 6 1
6 {} {0.458929961987 0.530386242416 0.4118368076} C3 7 1
8 {} {0.41162232718 0.632005537862 0.513457937698} O3 8 1
8 {} {0.410273388465 0.638832789473 0.33042715502} O4 9 1
14 {} {0.230529619151 0.495907443221 0.556094276268} Si3 10 1
7 {} {0.210856272264 0.417246995049 0.587561442576} N1 11 1
14 {} {0.174856924627 0.412969103271 0.679477337004} Si4 12 1
14 {} {0.226439491502 0.347210630458 0.523588350258} Si5 13 1
7 {} {0.227686639019 0.359488070376 0.4099446237} N2 14 1
7 {} {0.127318300485 0.461253381451 0.672367306171} N3 15 1
1 {} {0.354397349831 0.504977697301 0.372407859946} H1 16 1
1 {} {0.329815933818 0.582497487404 0.400427231478} H2 17 1
1 {} {0.362793011378 0.604757753547 0.59565659999} H3 18 1
1 {} {0.364078537547 0.395386452651 0.520426706603} H4 19 1
1 {} {0.354748377861 0.418347268953 0.633411126262} H5 20 1
1 {} {0.40312540163 0.447396900971 0.577158637006} H6 21 1
1 {} {0.490802568434 0.557819036279 0.411242307524} H7 22 1
1 {} {0.457484209783 0.49961811331 0.350999420654} H8 23 1
1 {} {0.459725203083 0.496371465595 0.469416643418} H9 24 1
1 {} {0.436873871696 0.661338142558 0.523591618258} H10 25 1
1 {} {0.438681449629 0.647280676525 0.301762060295} H11 26 1
1 {} {0.224765119874 0.541638353966 0.634071637245} H12 27 1
1 {} {0.205029862659 0.522570826902 0.478387358722} H13 28 1
1 {} {0.162003148091 0.341256714215 0.687671461411} H14 29 1
1 {} {0.197914816417 0.437373423247 0.761326110834} H15 30 1
1 {} {0.272386654975 0.325574223316 0.548490027923} H16 31 1
1 {} {0.193307639033 0.293827293363 0.543959839924} H17 32 1
1 {} {0.254096852071 0.383619027068 0.382132863078} H18 33 1
1 {} {0.19920418318 0.370344538574 0.376043444625} H19 34 1
1 {} {0.127165940889 0.508878615345 0.695985911096} H20 35 1
1 {} {0.104676526858 0.455324246807 0.622528960082} H21 36 1
6 {} {0.587202385915 0.337303778492 0.309412838852} C4 37 1
14 {} {0.582517312856 0.370641614188 0.426496438711} Si6 38 1
14 {} {0.571212676465 0.248249002787 0.291533746611} Si7 39 1
8 {} {0.6112610683 0.32167680632 0.49445241113} O5 40 1
8 {} {0.604991673885 0.445813700139 0.431405376916} O6 41 1
6 {} {0.523315487069 0.378991083113 0.46319033396} C5 42 1
6 {} {0.510315067951 0.237597345658 0.267973709275} C6 43 1
8 {} {0.586486929374 0.209563692857 0.385773149044} O7 44 1
8 {} {0.600905701778 0.211368884796 0.21157703584} O8 45 1
14 {} {0.648741945978 0.490686050229 0.460100665528} Si8 46 1
7 {} {0.633186500533 0.571746431983 0.487086296831} N4 47 1
14 {} {0.639727397584 0.599508979869 0.597561037111} Si9 48 1
14 {} {0.609275779674 0.625411248297 0.408217689085} Si10 49 1
7 {} {0.620477395618 0.605941477742 0.298632966506} N5 50 1
7 {} {0.692520226855 0.619383341701 0.634147402374} N6 51 1
1 {} {0.567755977978 0.369084105785 0.263506379381} H22 52 1
1 {} {0.622523370101 0.342442948427 0.289785568187} H23 53 1
1 {} {0.609522843394 0.274533042074 0.47696648171} H24 54 1
1 {} {0.504380671473 0.411816344124 0.418230540891} H25 55 1
1 {} {0.521967516578 0.400812353584 0.530493520932} H26 56 1
1 {} {0.50645894519 0.330158903142 0.465584819216} H27 57 1
1 {} {0.501044143023 0.184466735058 0.263334979095} H28 58 1
1 {} {0.50102651144 0.261724286031 0.204599704004} H29 59 1
1 {} {0.489888570604 0.260433186316 0.320759340479} H30 60 1
1 {} {0.58925761343 0.161222678862 0.383468987054} H31 61 1
1 {} {0.58769135521 0.207238227138 0.152858543369} H32 62 1
1 {} {0.670768106422 0.461942482353 0.540738375355} H33 63 1
1 {} {0.680423512145 0.490314498474 0.383405586994} H34 64 1
1 {} {0.61217493597 0.661528337494 0.603978789561} H35 65 1
1 {} {0.623337398483 0.546392340525 0.659064115227} H36 66 1
1 {} {0.559538255681 0.62473895339 0.415709052564} H37 67 1
1 {} {0.626298843083 0.694244235161 0.426003137897} H38 68 1
1 {} {0.603933091923 0.56770434363 0.268296520382} H39 69 1
1 {} {0.652036353254 0.609707430657 0.274226128243} H40 70 1
1 {} {0.713841274414 0.582111997381 0.651638272793} H41 71 1
1 {} {0.709479452102 0.658327419814 0.606729264587} H42 72 1
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