iterations/neb0_image09_iter63.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image09
@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 {} {0.225869603376 0.524511891595 0.347337923596} C1 1 1
14 {} {0.277918489912 0.486676061712 0.306047298789} Si1 2 1
14 {} {0.180592365029 0.533813372785 0.26686751308} Si2 3 1
8 {} {0.293812519849 0.515726060018 0.20762981547} O1 4 1
8 {} {0.309249369781 0.516828482673 0.390623391046} O2 5 1
6 {} {0.281007061998 0.393683555512 0.301063439166} C2 6 1
6 {} {0.150861324261 0.452981984203 0.249226680353} C3 7 1
8 {} {0.206526823763 0.561255767238 0.175133050979} O3 8 1
8 {} {0.145569101236 0.593855337139 0.296233607413} O4 9 1
14 {} {0.363108345325 0.531050104452 0.382179223082} Si3 10 1
7 {} {0.391580894273 0.454790107815 0.396966655769} N1 11 1
14 {} {0.438237810914 0.462119978231 0.319931075564} Si4 12 1
14 {} {0.38315454489 0.411915489226 0.503254643048} Si5 13 1
7 {} {0.359037732705 0.455973795191 0.589745136888} N2 14 1
7 {} {0.427438004996 0.539071912437 0.260671123506} N3 15 1
1 {} {0.216921558746 0.495703842468 0.407076780238} H1 16 1
1 {} {0.237472046686 0.57372224827 0.370431225698} H2 17 1
1 {} {0.270369247584 0.540997644231 0.176286013849} H3 18 1
1 {} {0.275796653977 0.370612794552 0.366941942513} H4 19 1
1 {} {0.312989784873 0.375238943967 0.274520751353} H5 20 1
1 {} {0.254581510749 0.375729521001 0.255585750319} H6 21 1
1 {} {0.124341029014 0.45908137091 0.199355573943} H7 22 1
1 {} {0.135535662721 0.436349030083 0.312164472057} H8 23 1
1 {} {0.173180340731 0.412713392288 0.226579422574} H9 24 1
1 {} {0.18776589999 0.582935292035 0.130496753739} H10 25 1
1 {} {0.117863800552 0.578911313573 0.323826590594} H11 26 1
1 {} {0.36940488067 0.555666614282 0.27399880274} H12 27 1
1 {} {0.375700431334 0.58587295326 0.439375069805} H13 28 1
1 {} {0.480206335805 0.469050412955 0.376158621195} H14 29 1
1 {} {0.440078044895 0.39316064302 0.257426589037} H15 30 1
1 {} {0.352670453827 0.357647708845 0.486480720324} H16 31 1
1 {} {0.425065639537 0.387737099318 0.541515053711} H17 32 1
1 {} {0.3277129269 0.473826489295 0.586831517734} H18 33 1
1 {} {0.375052657745 0.485511256072 0.635085826347} H19 34 1
1 {} {0.441376784272 0.580290082355 0.295935576574} H20 35 1
1 {} {0.365693891059 0.615916519503 0.277670798848} H21 36 1
6 {} {0.664177027463 0.649719431552 0.465406425312} C4 37 1
14 {} {0.616070679858 0.57918550395 0.446722427042} Si6 38 1
14 {} {0.640713279727 0.73370275031 0.416637686276} Si7 39 1
8 {} {0.579835266612 0.59568433509 0.365085713603} O5 40 1
8 {} {0.638275791078 0.50115602536 0.439768127556} O6 41 1
6 {} {0.583380204262 0.575974844101 0.55257428896} C5 42 1
6 {} {0.585717627595 0.773497851351 0.462762680259} C6 43 1
8 {} {0.629536987058 0.721417049393 0.308978462179} O7 44 1
8 {} {0.678026519253 0.795431341664 0.423589872109} O8 45 1
14 {} {0.628597238946 0.422467007975 0.413453204626} Si8 46 1
7 {} {0.578479974527 0.378215518709 0.43344126174} N4 47 1
14 {} {0.557774450052 0.32528907894 0.344644938909} Si9 48 1
14 {} {0.554912274602 0.368316080631 0.540242978838} Si10 49 1
7 {} {0.591974304067 0.385211008351 0.625762327766} N5 50 1
7 {} {0.591314903801 0.261496945497 0.30390148329} N6 51 1
1 {} {0.659613597173 0.655908595938 0.538020252303} H22 52 1
1 {} {0.700821003369 0.65886552212 0.473162113132} H23 53 1
1 {} {0.589219619024 0.622540244933 0.306995251376} H24 54 1
1 {} {0.59553224967 0.616573621442 0.597083148821} H25 55 1
1 {} {0.580868541709 0.53206671833 0.601772830442} H26 56 1
1 {} {0.547446515613 0.576401649972 0.527864526856} H27 57 1
1 {} {0.582769662587 0.823684030196 0.432796842871} H28 58 1
1 {} {0.584567579573 0.782347073902 0.534752718735} H29 59 1
1 {} {0.553364721056 0.750277199471 0.446173232446} H30 60 1
1 {} {0.631245382252 0.756157601979 0.263661807837} H31 61 1
1 {} {0.679906100634 0.817432188458 0.479981950353} H32 62 1
1 {} {0.633673865462 0.414734928707 0.315273321277} H33 63 1
1 {} {0.664641582975 0.392628620983 0.465382232609} H34 64 1
1 {} {0.51606210869 0.291282450875 0.375942621029} H35 65 1
1 {} {0.548575438198 0.367001101563 0.264014984075} H36 66 1
1 {} {0.519399964773 0.41796467608 0.561610210637} H37 67 1
1 {} {0.536188767655 0.298699005954 0.54906526467} H38 68 1
1 {} {0.594676880851 0.433253295757 0.64355557288} H39 69 1
1 {} {0.620531623696 0.358664387935 0.642423924123} H40 70 1
1 {} {0.615660460945 0.271725265084 0.258921814899} H41 71 1
1 {} {0.600382125591 0.221401184902 0.341727012273} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end