iterations/neb0_image04_iter56.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 {} {0.211136106341 0.527634426194 0.31867323645} C1 1 1
14 {} {0.264845321379 0.490053111435 0.277166835711} Si1 2 1
14 {} {0.164328200981 0.535864299994 0.238216199945} Si2 3 1
8 {} {0.276850759141 0.520590644843 0.177684929011} O1 4 1
8 {} {0.304410943732 0.511997579834 0.347814158726} O2 5 1
6 {} {0.262759640128 0.39688502937 0.271270179728} C2 6 1
6 {} {0.132719768737 0.456423503871 0.220744964804} C3 7 1
8 {} {0.188491488465 0.562539755166 0.143697353032} O3 8 1
8 {} {0.128865164668 0.596684190831 0.267120230047} O4 9 1
14 {} {0.355780511057 0.540135357625 0.353445340285} Si3 10 1
7 {} {0.389877469436 0.476356897385 0.394579341546} N1 11 1
14 {} {0.443342796626 0.473993543392 0.349325539722} Si4 12 1
14 {} {0.370439426324 0.422501739149 0.477582996543} Si5 13 1
7 {} {0.341312637927 0.46005734471 0.56359468475} N2 14 1
7 {} {0.460844298558 0.556607321968 0.347397908117} N3 15 1
1 {} {0.199518419427 0.499431895181 0.377312448972} H1 16 1
1 {} {0.219279036814 0.578422883108 0.342392311756} H2 17 1
1 {} {0.251939759368 0.543342458296 0.14823689619} H3 18 1
1 {} {0.257360056277 0.373456003509 0.336777788354} H4 19 1
1 {} {0.294438911917 0.377501716207 0.244439890286} H5 20 1
1 {} {0.236031349929 0.380183407292 0.226113720396} H6 21 1
1 {} {0.106284396689 0.463071292931 0.170694977955} H7 22 1
1 {} {0.117059529451 0.439275851691 0.28294534054} H8 23 1
1 {} {0.154742621042 0.416136929038 0.197333921648} H9 24 1
1 {} {0.169838681176 0.585547051506 0.10111429434} H10 25 1
1 {} {0.100626114283 0.583364725754 0.292240732162} H11 26 1
1 {} {0.372388159398 0.560450857844 0.264300055449} H12 27 1
1 {} {0.355021238046 0.598789835775 0.415551235083} H13 28 1
1 {} {0.469408437687 0.42612853263 0.403376911605} H14 29 1
1 {} {0.445502570787 0.451901578446 0.25335983564} H15 30 1
1 {} {0.339139659795 0.372893832934 0.438242651305} H16 31 1
1 {} {0.410223402988 0.388470641941 0.516907361278} H17 32 1
1 {} {0.309634162946 0.476516985012 0.55216354148} H18 33 1
1 {} {0.356882317985 0.4911080478 0.607281831432} H19 34 1
1 {} {0.488806662729 0.567082283115 0.311281637661} H20 35 1
1 {} {0.462837434193 0.579783071982 0.407237102231} H21 36 1
6 {} {0.651919539682 0.63944058414 0.493236084219} C4 37 1
14 {} {0.612302499037 0.575212237938 0.449121598248} Si6 38 1
14 {} {0.647572729986 0.725800211306 0.447876294593} Si7 39 1
8 {} {0.604821749229 0.583835969372 0.340345804508} O5 40 1
8 {} {0.631885652096 0.50031040236 0.470453154773} O6 41 1
6 {} {0.556990980502 0.580326720745 0.504754570816} C5 42 1
6 {} {0.599384920565 0.775619236106 0.492252440828} C6 43 1
8 {} {0.643951852013 0.713809224161 0.337477692988} O7 44 1
8 {} {0.694601476059 0.768502939142 0.462972769699} O8 45 1
14 {} {0.640690518966 0.421911760421 0.442736025161} Si8 46 1
7 {} {0.594767063445 0.370246602299 0.459507945666} N4 47 1
14 {} {0.575257905417 0.32120966035 0.371371888185} Si9 48 1
14 {} {0.570124470931 0.365754267234 0.567097108835} Si10 49 1
7 {} {0.605279705494 0.385103641458 0.653565748851} N5 50 1
7 {} {0.609836095541 0.258037596704 0.333576893646} N6 51 1
1 {} {0.646864916246 0.640615416001 0.566224295584} H22 52 1
1 {} {0.686452848509 0.622436340351 0.481464770307} H23 53 1
1 {} {0.618616551153 0.623933320443 0.314832561439} H24 54 1
1 {} {0.557596339355 0.574713584795 0.577291993722} H25 55 1
1 {} {0.537781386856 0.53906132878 0.475760670286} H26 56 1
1 {} {0.539953518784 0.628026317643 0.488181014995} H27 57 1
1 {} {0.598567060574 0.826014546753 0.463209939299} H28 58 1
1 {} {0.601608501998 0.781256896502 0.565113560306} H29 59 1
1 {} {0.567127566862 0.751794951566 0.477729113078} H30 60 1
1 {} {0.650834844098 0.751527745954 0.298877787125} H31 61 1
1 {} {0.694840393517 0.80254523507 0.509547509388} H32 62 1
1 {} {0.651810556937 0.416837339752 0.345616548047} H33 63 1
1 {} {0.679619072286 0.400820895285 0.497488813654} H34 64 1
1 {} {0.53330358145 0.288982430446 0.404127535326} H35 65 1
1 {} {0.566924159442 0.36377541979 0.291562079192} H36 66 1
1 {} {0.532562214771 0.414391233373 0.573993675039} H37 67 1
1 {} {0.553496197374 0.296135869858 0.577940278464} H38 68 1
1 {} {0.611692687354 0.433817535851 0.66783485266} H39 69 1
1 {} {0.632476153276 0.356214039282 0.666978082639} H40 70 1
1 {} {0.634300243611 0.268653401854 0.288595445086} H41 71 1
1 {} {0.618894370188 0.219443355739 0.373473207372} 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
@end
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end