iterations/neb0_image08_iter54.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_image08
@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 {} {0.224248325002 0.525191653204 0.341455602442} C1 1 1
14 {} {0.277758617317 0.487891475709 0.299789537406} Si1 2 1
14 {} {0.178142732248 0.533734002795 0.260853338795} Si2 3 1
8 {} {0.290931713885 0.519009890317 0.20101599616} O1 4 1
8 {} {0.314683424827 0.511949501145 0.374089129779} O2 5 1
6 {} {0.276881353463 0.394545595443 0.293647804294} C2 6 1
6 {} {0.146776171166 0.453952730183 0.243009521799} C3 7 1
8 {} {0.202768486237 0.560910252546 0.167385960513} O3 8 1
8 {} {0.142675657739 0.59423137141 0.28931916664} O4 9 1
14 {} {0.366240459932 0.535658483754 0.373892526358} Si3 10 1
7 {} {0.397883283729 0.467529054609 0.409809159685} N1 11 1
14 {} {0.44600003628 0.467219390495 0.347212142942} Si4 12 1
14 {} {0.382652613254 0.417582159723 0.500164196443} Si5 13 1
7 {} {0.354900768909 0.4573960363 0.587366231346} N2 14 1
7 {} {0.444070954341 0.557320931499 0.314744970816} N3 15 1
1 {} {0.213329544749 0.496589935535 0.400285977727} H1 16 1
1 {} {0.233227108213 0.575594375818 0.365377507456} H2 17 1
1 {} {0.265966892789 0.541321784397 0.17067647989} H3 18 1
1 {} {0.271584096679 0.371320170549 0.359312393423} H4 19 1
1 {} {0.30860512958 0.375387853582 0.266918796229} H5 20 1
1 {} {0.250138054861 0.377693437878 0.248660237192} H6 21 1
1 {} {0.120252180899 0.460405112443 0.193100712626} H7 22 1
1 {} {0.131199332778 0.436786156369 0.305386569193} H8 23 1
1 {} {0.16888833682 0.413689993597 0.219738253493} H9 24 1
1 {} {0.183882584397 0.582852133733 0.123704701252} H10 25 1
1 {} {0.11435772489 0.580914093064 0.314978874165} H11 26 1
1 {} {0.380998777225 0.556041533199 0.283054506297} H12 27 1
1 {} {0.370088329017 0.59474742152 0.43691950765} H13 28 1
1 {} {0.482076758861 0.441212501781 0.409568584321} H14 29 1
1 {} {0.453355078025 0.427183512591 0.260651557576} H15 30 1
1 {} {0.351435039585 0.366490484285 0.46590888478} H16 31 1
1 {} {0.423472726248 0.3863312126 0.539144582276} H17 32 1
1 {} {0.32381665685 0.474804107477 0.5764620952} H18 33 1
1 {} {0.370755304541 0.488313159553 0.63025736579} H19 34 1
1 {} {0.479883521202 0.566682615501 0.3182753053} H20 35 1
1 {} {0.425315408448 0.588950623233 0.365217343326} H21 36 1
6 {} {0.650344605806 0.644058479925 0.471413204575} C4 37 1
14 {} {0.609404542018 0.580496762015 0.437661496616} Si6 38 1
14 {} {0.637080465885 0.729256707789 0.425020874591} Si7 39 1
8 {} {0.58828465024 0.589442273878 0.335117917969} O5 40 1
8 {} {0.624697372489 0.502683241708 0.447491049917} O6 41 1
6 {} {0.563730986157 0.582705187698 0.519617956744} C5 42 1
6 {} {0.586411791487 0.776529313178 0.469756527841} C6 43 1
8 {} {0.630447462473 0.717350585062 0.314976166506} O7 44 1
8 {} {0.68223657174 0.777564113581 0.437385093676} O8 45 1
14 {} {0.627976011709 0.422661254944 0.418991108555} Si8 46 1
7 {} {0.581275501598 0.373456576828 0.438795648747} N4 47 1
14 {} {0.561029359715 0.322843509284 0.348698050203} Si9 48 1
14 {} {0.556863792392 0.367555161858 0.544805001931} Si10 49 1
7 {} {0.592616105343 0.386395371902 0.63004180516} N5 50 1
7 {} {0.595747847262 0.259604132437 0.310434098122} N6 51 1
1 {} {0.640068775418 0.645099917457 0.542201395933} H22 52 1
1 {} {0.686217180577 0.635163884137 0.466122001541} H23 53 1
1 {} {0.600729266252 0.624299402305 0.297545523371} H24 54 1
1 {} {0.565887826598 0.59493689462 0.589341350844} H25 55 1
1 {} {0.558711422005 0.528862964374 0.508598951903} H26 56 1
1 {} {0.535070734588 0.615338985446 0.485767721522} H27 57 1
1 {} {0.584964332236 0.827276745329 0.44045390944} H28 58 1
1 {} {0.58771074634 0.783238198468 0.542860840736} H29 59 1
1 {} {0.553883026465 0.753171311921 0.454595255277} H30 60 1
1 {} {0.636192671166 0.754236825156 0.274558833619} H31 61 1
1 {} {0.681754941483 0.808105379929 0.487476530209} H32 62 1
1 {} {0.637613405055 0.417634106375 0.322237739998} H33 63 1
1 {} {0.666620155692 0.400706688029 0.474406407201} H34 64 1
1 {} {0.519457723941 0.290560152853 0.382131115934} H35 65 1
1 {} {0.55284961514 0.365753052145 0.2702847872} H36 66 1
1 {} {0.520329082898 0.417980748766 0.557805111028} H37 67 1
1 {} {0.539005221676 0.298543450458 0.555803151931} H38 68 1
1 {} {0.597789015195 0.435556754509 0.647028321787} H39 69 1
1 {} {0.62025280921 0.358106980414 0.645900901431} H40 70 1
1 {} {0.620146574815 0.271140743412 0.266484883404} H41 71 1
1 {} {0.605033092277 0.221552331499 0.350641810687} 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}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
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@data
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