iterations/neb0_image01_iter36.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_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 {} {0.202634038063 0.529609258355 0.304824745834} C1 1 1
14 {} {0.256214790309 0.491577462803 0.263426839534} Si1 2 1
14 {} {0.155981108455 0.537313656056 0.224132102924} Si2 3 1
8 {} {0.268322626037 0.522931907895 0.164448596175} O1 4 1
8 {} {0.29722577493 0.51096766734 0.332656835149} O2 5 1
6 {} {0.254267677245 0.398489706219 0.257270863625} C2 6 1
6 {} {0.12402068377 0.458094295268 0.206978073446} C3 7 1
8 {} {0.180178466971 0.562505917189 0.129394741534} O3 8 1
8 {} {0.121176500146 0.597944579437 0.254065080063} O4 9 1
14 {} {0.348198151364 0.54151957386 0.339662557413} Si3 10 1
7 {} {0.38319519742 0.479257344159 0.382323138241} N1 11 1
14 {} {0.437465608672 0.476529540101 0.34123252868} Si4 12 1
14 {} {0.362634531077 0.424233307602 0.464146922224} Si5 13 1
7 {} {0.332663756769 0.461109509081 0.549408345722} N2 14 1
7 {} {0.459715708772 0.55585355023 0.348278599826} N3 15 1
1 {} {0.190854345181 0.500956033818 0.363057313071} H1 16 1
1 {} {0.210900447826 0.580517213187 0.32819903011} H2 17 1
1 {} {0.243621632715 0.545736447266 0.133862641749} H3 18 1
1 {} {0.249033055986 0.374775473158 0.322432163301} H4 19 1
1 {} {0.285867738385 0.378800142214 0.230958026801} H5 20 1
1 {} {0.227424734037 0.381905938356 0.212662981157} H6 21 1
1 {} {0.0976123108833 0.465074489957 0.156806898367} H7 22 1
1 {} {0.108297320891 0.441046678084 0.269349558384} H8 23 1
1 {} {0.146090838952 0.417819606273 0.183542589425} H9 24 1
1 {} {0.16146232133 0.586945352297 0.0876196789009} H10 25 1
1 {} {0.0921901230325 0.585244101571 0.278521051251} H11 26 1
1 {} {0.364630014214 0.56197649353 0.251032373413} H12 27 1
1 {} {0.346586994337 0.599687938026 0.400441586634} H13 28 1
1 {} {0.460794341992 0.423430049086 0.392372364899} H14 29 1
1 {} {0.439100719246 0.459354707255 0.244771916145} H15 30 1
1 {} {0.331288243498 0.37537538526 0.423249121998} H16 31 1
1 {} {0.402091804145 0.389604803863 0.502920688005} H17 32 1
1 {} {0.301219594568 0.477658121274 0.537895746008} H18 33 1
1 {} {0.348216293953 0.492778268346 0.592934048533} H19 34 1
1 {} {0.482409336468 0.571386406707 0.301479950404} H20 35 1
1 {} {0.465979593297 0.578931754894 0.40649955531} H21 36 1
6 {} {0.657677836562 0.637648841038 0.506932135212} C4 37 1
14 {} {0.618280396691 0.573168346399 0.460213228785} Si6 38 1
14 {} {0.655354211894 0.723903158096 0.461354346579} Si7 39 1
8 {} {0.616410315576 0.580910461583 0.350197292725} O5 40 1
8 {} {0.639235405822 0.498997217 0.485157217165} O6 41 1
6 {} {0.560844025943 0.57865361168 0.509549175358} C5 42 1
6 {} {0.607645014098 0.774407546219 0.506455296908} C6 43 1
8 {} {0.653866107087 0.711826384802 0.350661101206} O7 44 1
8 {} {0.702131445504 0.767099038631 0.476922669458} O8 45 1
14 {} {0.648917185711 0.420694394204 0.456814649886} Si8 46 1
7 {} {0.603226454536 0.368740516424 0.473997109754} N4 47 1
14 {} {0.583438581374 0.31956924421 0.385490674445} Si9 48 1
14 {} {0.578409377802 0.363909882343 0.579863614696} Si10 49 1
7 {} {0.613253256223 0.383080136881 0.66779347645} N5 50 1
7 {} {0.618046576886 0.256803839034 0.347184556896} N6 51 1
1 {} {0.65411388159 0.638882098726 0.580073055948} H22 52 1
1 {} {0.691925130795 0.619899444871 0.49384212294} H23 53 1
1 {} {0.628223730625 0.623171238426 0.327394621205} H24 54 1
1 {} {0.560020469278 0.569663930687 0.581960816233} H25 55 1
1 {} {0.538808768249 0.54158688488 0.478013265732} H26 56 1
1 {} {0.545963678889 0.628157644145 0.497702658505} H27 57 1
1 {} {0.606727597672 0.824946388961 0.477181118437} H28 58 1
1 {} {0.609921214775 0.779839912572 0.579638947753} H29 59 1
1 {} {0.575358085958 0.750490196897 0.492294729382} H30 60 1
1 {} {0.659924546285 0.75022529335 0.312861868613} H31 61 1
1 {} {0.703011466518 0.800660788719 0.52317241823} H32 62 1
1 {} {0.660124486092 0.415475674285 0.359678626191} H33 63 1
1 {} {0.688128587624 0.399549951665 0.511776942722} H34 64 1
1 {} {0.541552081535 0.288164113111 0.417861405626} H35 65 1
1 {} {0.575311171443 0.362049684368 0.305488294945} H36 66 1
1 {} {0.540447522296 0.412270139622 0.586977327062} H37 67 1
1 {} {0.562039093793 0.293652955089 0.591280371709} H38 68 1
1 {} {0.619823036414 0.432314610792 0.68081493916} H39 69 1
1 {} {0.640661884601 0.354904076696 0.680910895163} H40 70 1
1 {} {0.642148357891 0.267361527913 0.302162407102} H41 71 1
1 {} {0.627140457113 0.217681387332 0.387275555377} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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