./iterations/neb0_image01_iter12.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#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 {} {0.358082429277 0.546652169216 0.414066292758} C1 1 1
14 {} {0.334793292579 0.520069573076 0.524814805654} Si1 2 1
14 {} {0.419702108796 0.557544325223 0.409664587238} Si2 3 1
8 {} {0.347951376467 0.57680686533 0.600697256434} O1 4 1
8 {} {0.279844866714 0.518359401104 0.517719328929} O2 5 1
6 {} {0.353727321767 0.434869136631 0.559422247341} C2 6 1
6 {} {0.450993559449 0.477338146022 0.395018989878} C3 7 1
8 {} {0.432753817576 0.592331162026 0.508510233484} O3 8 1
8 {} {0.432901505533 0.608847029506 0.326639884235} O4 9 1
14 {} {0.229392651942 0.522817646379 0.558974501265} Si3 10 1
7 {} {0.209722255933 0.444702066029 0.593185176252} N1 11 1
14 {} {0.187285395534 0.43640417955 0.700648935075} Si4 12 1
14 {} {0.210305604017 0.376999254514 0.518125891237} Si5 13 1
7 {} {0.204229850475 0.398292972959 0.407712417382} N2 14 1
7 {} {0.136849243009 0.475503249278 0.720735271232} N3 15 1
1 {} {0.348108083023 0.51093069574 0.361738146649} H1 16 1
1 {} {0.342510745767 0.594988097887 0.397038337877} H2 17 1
1 {} {0.377819943016 0.595202480475 0.591168259693} H3 18 1
1 {} {0.345034444586 0.396240129245 0.51013660707} H4 19 1
1 {} {0.338028782264 0.421004987773 0.623106404415} H5 20 1
1 {} {0.390051934108 0.433587864841 0.569413420465} H6 21 1
1 {} {0.487117518197 0.48681044005 0.391902369134} H7 22 1
1 {} {0.441429361627 0.452982113603 0.332033649339} H8 23 1
1 {} {0.444874557666 0.441719558556 0.449507559661} H9 24 1
1 {} {0.463449709118 0.607160394962 0.514830404083} H10 25 1
1 {} {0.464856866881 0.611897915517 0.315211598} H11 26 1
1 {} {0.227709261856 0.567001945406 0.63924696318} H12 27 1
1 {} {0.200542633833 0.550939466418 0.487346462144} H13 28 1
1 {} {0.180582847133 0.363330168245 0.714896449223} H14 29 1
1 {} {0.21882766422 0.465603955306 0.766650171514} H15 30 1
1 {} {0.253582111965 0.340476831803 0.523928090131} H16 31 1
1 {} {0.172711303059 0.332357457316 0.544704762545} H17 32 1
1 {} {0.231218044041 0.41285540108 0.371611308202} H18 33 1
1 {} {0.176206103661 0.421608159668 0.385486216705} H19 34 1
1 {} {0.136077144023 0.525093907404 0.735804534512} H20 35 1
1 {} {0.108806114022 0.46168672844 0.687234161946} H21 36 1
6 {} {0.632716731478 0.645993404396 0.348951616076} C4 37 1
14 {} {0.589571736077 0.583523706187 0.386399669013} Si6 38 1
14 {} {0.627056659313 0.734469920834 0.385501337114} Si7 39 1
8 {} {0.539313769646 0.618992084963 0.380798979862} O5 40 1
8 {} {0.59038997621 0.518963892662 0.319290046127} O6 41 1
6 {} {0.60066352556 0.551530037451 0.501253271214} C5 42 1
6 {} {0.645220995785 0.751509134754 0.502644077307} C6 43 1
8 {} {0.572251856253 0.749312499953 0.373902969252} O7 44 1
8 {} {0.6548707873 0.783778595091 0.315614070309} O8 45 1
14 {} {0.583999671516 0.458672745368 0.246279789059} Si8 46 1
7 {} {0.59649642476 0.380524656034 0.289202546477} N4 47 1
14 {} {0.552910680162 0.324253918531 0.312867163605} Si9 48 1
14 {} {0.651084889835 0.355147880606 0.314569568086} Si10 49 1
7 {} {0.692151481967 0.401358631657 0.263411053524} N5 50 1
7 {} {0.528927726452 0.281083233315 0.225973338641} N6 51 1
1 {} {0.666111047486 0.627629547724 0.367698377186} H22 52 1
1 {} {0.631955700481 0.646769839986 0.275301334366} H23 53 1
1 {} {0.54148144904 0.668047352816 0.375955456296} H24 54 1
1 {} {0.632776045082 0.524949857877 0.503987287913} H25 55 1
1 {} {0.57455265451 0.515997821652 0.521578838503} H26 56 1
1 {} {0.601557536456 0.592068356838 0.550828345469} H27 57 1
1 {} {0.639961525006 0.804288104863 0.520815298555} H28 58 1
1 {} {0.680813659882 0.740112542041 0.512008031066} H29 59 1
1 {} {0.626233098582 0.720956569049 0.55038545428} H30 60 1
1 {} {0.561792508452 0.795155349608 0.371038376055} H31 61 1
1 {} {0.67274472177 0.819513367172 0.340684406181} H32 62 1
1 {} {0.536329257977 0.456654657057 0.217579431226} H33 63 1
1 {} {0.61320302902 0.474657143107 0.168752331684} H34 64 1
1 {} {0.572832852974 0.273435234768 0.374004161471} H35 65 1
1 {} {0.516100160916 0.362103930733 0.356083449603} H36 66 1
1 {} {0.660333589716 0.361261516654 0.41211370201} H37 67 1
1 {} {0.654845851465 0.283721472848 0.286465938187} H38 68 1
1 {} {0.705347056669 0.442183689783 0.293770019436} H39 69 1
1 {} {0.695076944907 0.40431187778 0.196092531495} H40 70 1
1 {} {0.506782325756 0.304362030693 0.184891205701} H41 71 1
1 {} {0.54638393296 0.245625778895 0.191926484117} H42 72 1
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@Columns Bond
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@data
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