./iterations/neb0_image04_iter5.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_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 {} {0.210255699527 0.527755319908 0.318220936074} C1 1 1
14 {} {0.26418287341 0.490774479085 0.27638731661} Si1 2 1
14 {} {0.163559527231 0.536278494914 0.237220307463} Si2 3 1
8 {} {0.276796870339 0.523935278085 0.178606131927} O1 4 1
8 {} {0.304161190549 0.511054264935 0.347367234789} O2 5 1
6 {} {0.262219175168 0.397604546437 0.269353294519} C2 6 1
6 {} {0.132024113103 0.456551374113 0.219481733324} C3 7 1
8 {} {0.188059523365 0.562073763379 0.142928614057} O3 8 1
8 {} {0.128213598362 0.597393930696 0.264117508967} O4 9 1
14 {} {0.355642883989 0.540007826746 0.352455864393} Si3 10 1
7 {} {0.390410573736 0.477066767729 0.394067139695} N1 11 1
14 {} {0.444742181322 0.47551546514 0.353119410177} Si4 12 1
14 {} {0.370003504673 0.422861756221 0.476898260106} Si5 13 1
7 {} {0.340893467693 0.460690211962 0.562274922897} N2 14 1
7 {} {0.466608634883 0.555139212722 0.359165355373} N3 15 1
1 {} {0.198649229167 0.499153548762 0.376693879814} H1 16 1
1 {} {0.218087288978 0.578585025329 0.34239964607} H2 17 1
1 {} {0.251251605565 0.54398327589 0.147868973437} H3 18 1
1 {} {0.25707143844 0.37463309328 0.335218376412} H4 19 1
1 {} {0.293949715392 0.378585028612 0.24258183167} H5 20 1
1 {} {0.235456547205 0.380490230038 0.224668334628} H6 21 1
1 {} {0.105507351825 0.462717245042 0.169416403231} H7 22 1
1 {} {0.116491168766 0.438781180131 0.281652243275} H8 23 1
1 {} {0.154436045976 0.416739167147 0.195844772539} H9 24 1
1 {} {0.169580117767 0.585173374913 0.0997247069627} H10 25 1
1 {} {0.0998401440058 0.585051333849 0.290193554853} H11 26 1
1 {} {0.372038956128 0.559943410165 0.262559403456} H12 27 1
1 {} {0.354517301368 0.598814998431 0.41349631014} H13 28 1
1 {} {0.468856992102 0.423127467975 0.405835351218} H14 29 1
1 {} {0.446943478203 0.458185204163 0.256456599215} H15 30 1
1 {} {0.338527878179 0.373703877254 0.436606870807} H16 31 1
1 {} {0.409479038926 0.388623370891 0.516170360865} H17 32 1
1 {} {0.309270276569 0.477158744809 0.551345857535} H18 33 1
1 {} {0.356896868016 0.491055299018 0.606282655417} H19 34 1
1 {} {0.489670678528 0.570179743565 0.313424892776} H20 35 1
1 {} {0.472512082805 0.577409719262 0.419104349045} H21 36 1
6 {} {0.649941334088 0.638037749785 0.494459303537} C4 37 1
14 {} {0.610488145912 0.574214144459 0.446641988106} Si6 38 1
14 {} {0.647601764173 0.724718997705 0.449642127657} Si7 39 1
8 {} {0.608127264009 0.582485313028 0.33687785046} O5 40 1
8 {} {0.630140310061 0.499519497448 0.470835707178} O6 41 1
6 {} {0.553449171821 0.580322959843 0.495876835258} C5 42 1
6 {} {0.599998263028 0.775177340757 0.494320695025} C6 43 1
8 {} {0.643271544833 0.71394620501 0.339148352534} O7 44 1
8 {} {0.695177754879 0.766053747532 0.465286215621} O8 45 1
14 {} {0.640752415188 0.421574675992 0.44296224838} Si8 46 1
7 {} {0.595423135509 0.369425132707 0.461060157284} N4 47 1
14 {} {0.575854174767 0.320191599784 0.372555363712} Si9 48 1
14 {} {0.570757532107 0.36612400688 0.56756909447} Si10 49 1
7 {} {0.605961901944 0.384869874187 0.654522534016} N5 50 1
7 {} {0.610910949766 0.257499186244 0.335272962988} N6 51 1
1 {} {0.645802763314 0.639598188409 0.567558266805} H22 52 1
1 {} {0.683994495548 0.619264633323 0.482025447336} H23 53 1
1 {} {0.620482108908 0.624881982857 0.315080848668} H24 54 1
1 {} {0.553544937339 0.57043237601 0.567802160702} H25 55 1
1 {} {0.531495927291 0.54340075323 0.46400032153} H26 56 1
1 {} {0.53894358867 0.630356623043 0.484793113244} H27 57 1
1 {} {0.599244399384 0.825584509031 0.464951231518} H28 58 1
1 {} {0.60205500936 0.78067506176 0.567276334615} H29 59 1
1 {} {0.56792365961 0.750989657846 0.479134932825} H30 60 1
1 {} {0.651303598435 0.751346125048 0.301191095553} H31 61 1
1 {} {0.695544525426 0.801101282143 0.509899763516} H32 62 1
1 {} {0.65230319554 0.416545582495 0.346193497125} H33 63 1
1 {} {0.679945124774 0.401220695923 0.497735615296} H34 64 1
1 {} {0.534102346138 0.288190131956 0.405406814414} H35 65 1
1 {} {0.567701598305 0.36306254496 0.292946299907} H36 66 1
1 {} {0.533568506846 0.415496116308 0.573753158243} H37 67 1
1 {} {0.553548318587 0.296682360431 0.579254231681} H38 68 1
1 {} {0.612544406294 0.433452108291 0.669449463878} H39 69 1
1 {} {0.632982774295 0.355757720205 0.667607507633} H40 70 1
1 {} {0.63552920327 0.268568447518 0.291003402323} H41 71 1
1 {} {0.620453683898 0.219738581213 0.376503782812} 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
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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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