iterations/neb0_image03_iter12.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 {} {0.352974934772 0.550240250989 0.422171855324} C1 1 1
14 {} {0.333903892982 0.517218937609 0.533244569816} Si1 2 1
14 {} {0.40817815141 0.592475663197 0.417936473572} Si2 3 1
8 {} {0.337181139892 0.577520355229 0.608493039146} O1 4 1
8 {} {0.281006555967 0.495327960842 0.525246220773} O2 5 1
6 {} {0.365558373923 0.44126005773 0.568648130736} C2 6 1
6 {} {0.457226368253 0.534886705057 0.411688903912} C3 7 1
8 {} {0.409828056355 0.636730379319 0.513116563904} O3 8 1
8 {} {0.408501254334 0.643404981671 0.330181018031} O4 9 1
14 {} {0.228664733877 0.500862878928 0.555902630509} Si3 10 1
7 {} {0.209044173697 0.422134631123 0.587314817589} N1 11 1
14 {} {0.172983722093 0.417855911663 0.6790996966} Si4 12 1
14 {} {0.224602875864 0.352141756258 0.523318277109} Si5 13 1
7 {} {0.22583030037 0.364625869532 0.409775530626} N2 14 1
7 {} {0.125470506026 0.466195671651 0.672026379793} N3 15 1
1 {} {0.35252099112 0.509807336742 0.372133966414} H1 16 1
1 {} {0.328015434403 0.587363076773 0.400171033762} H2 17 1
1 {} {0.360944535061 0.609660573722 0.59541990131} H3 18 1
1 {} {0.362225472671 0.400270003089 0.52014162661} H4 19 1
1 {} {0.352886531654 0.423196421866 0.633147252617} H5 20 1
1 {} {0.401272555691 0.452241804871 0.576905409887} H6 21 1
1 {} {0.489037779945 0.562447793948 0.410972865834} H7 22 1
1 {} {0.455811732793 0.504236742408 0.350769316047} H8 23 1
1 {} {0.458174433146 0.500719705372 0.469111886335} H9 24 1
1 {} {0.435031938461 0.666128817753 0.523363273197} H10 25 1
1 {} {0.436854429005 0.652085230182 0.301411031722} H11 26 1
1 {} {0.222902403144 0.54652042911 0.633882167471} H12 27 1
1 {} {0.203170097112 0.527428668809 0.478177398961} H13 28 1
1 {} {0.160114387264 0.346128307875 0.687323981327} H14 29 1
1 {} {0.196029765429 0.442162092088 0.76103383168} H15 30 1
1 {} {0.270521471777 0.330452940701 0.548243375103} H16 31 1
1 {} {0.191485674035 0.298729626415 0.543668322714} H17 32 1
1 {} {0.252286269829 0.388519703111 0.381805820481} H18 33 1
1 {} {0.197346370123 0.375203590698 0.375755468737} H19 34 1
1 {} {0.125296194831 0.513787594134 0.695768257623} H20 35 1
1 {} {0.102806784777 0.460186309227 0.62223132745} H21 36 1
6 {} {0.589010201853 0.332409122791 0.309716865933} C4 37 1
14 {} {0.584243827725 0.365902283239 0.426749494452} Si6 38 1
14 {} {0.573046243038 0.243339229343 0.291726314081} Si7 39 1
8 {} {0.6129216532 0.316899775501 0.49474963391} O5 40 1
8 {} {0.606861112565 0.441015721462 0.431681906038} O6 41 1
6 {} {0.525012380719 0.37456798392 0.463339836027} C5 42 1
6 {} {0.512163215067 0.232706586986 0.268173418059} C6 43 1
8 {} {0.588225561404 0.204700681579 0.386044217072} O7 44 1
8 {} {0.602726994882 0.206269725844 0.21190456986} O8 45 1
14 {} {0.650614428118 0.485778064841 0.460354758169} Si8 46 1
7 {} {0.635077687944 0.566827609162 0.487384589519} N4 47 1
14 {} {0.641602427817 0.594570254838 0.597736113008} Si9 48 1
14 {} {0.611146870062 0.620557198633 0.408578721042} Si10 49 1
7 {} {0.622299436426 0.601311091859 0.298606799923} N5 50 1
7 {} {0.694311280512 0.614330861132 0.634152319667} N6 51 1
1 {} {0.56959697736 0.364175717873 0.263756351455} H22 52 1
1 {} {0.624336098109 0.337554091069 0.290125832862} H23 53 1
1 {} {0.611314235852 0.269759123352 0.477209298075} H24 54 1
1 {} {0.505941861452 0.407524453237 0.418748039905} H25 55 1
1 {} {0.523754518303 0.396122020743 0.530798445632} H26 56 1
1 {} {0.508193460914 0.325699473363 0.465685094385} H27 57 1
1 {} {0.502851065279 0.179591822819 0.26354348933} H28 58 1
1 {} {0.502899891697 0.256858934323 0.20481792645} H29 59 1
1 {} {0.491749216196 0.255587622684 0.320935789973} H30 60 1
1 {} {0.59104944213 0.156367968894 0.383798221914} H31 61 1
1 {} {0.589564271734 0.202319334958 0.153118196963} H32 62 1
1 {} {0.672636258812 0.457065952835 0.541043636342} H33 63 1
1 {} {0.682316065943 0.485444134784 0.383702970905} H34 64 1
1 {} {0.614053303436 0.656641807578 0.604393013013} H35 65 1
1 {} {0.625211799216 0.54159190856 0.659425288865} H36 66 1
1 {} {0.56141126058 0.619784267398 0.416023121372} H37 67 1
1 {} {0.628177556173 0.689416702496 0.426411391642} H38 68 1
1 {} {0.605903889894 0.562855504913 0.268714623669} H39 69 1
1 {} {0.653872589517 0.604832978955 0.274483602087} H40 70 1
1 {} {0.715737193445 0.577155702608 0.651938034814} H41 71 1
1 {} {0.711307394938 0.653431846884 0.606912726406} H42 72 1
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@Columns Bond
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CellOffset2 int {{0 0 0}}
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