iterations/neb0_image04_iter59.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 {} {0.211182819687 0.527610845759 0.318589131357} C1 1 1
14 {} {0.264883307741 0.48994778629 0.277229088046} Si1 2 1
14 {} {0.164424426248 0.535959015114 0.238368530283} Si2 3 1
8 {} {0.276881182135 0.520281492155 0.177499713016} O1 4 1
8 {} {0.304385968927 0.512112554816 0.347907597813} O2 5 1
6 {} {0.262830894582 0.396714511239 0.271483319681} C2 6 1
6 {} {0.132805875565 0.456428532871 0.220828940153} C3 7 1
8 {} {0.188511710084 0.562541543722 0.143889992309} O3 8 1
8 {} {0.128972214096 0.596603944582 0.267367614132} O4 9 1
14 {} {0.355905954499 0.54021841161 0.353638587716} Si3 10 1
7 {} {0.389897408378 0.476378453785 0.394313342474} N1 11 1
14 {} {0.443206856119 0.474050572294 0.34838271081} Si4 12 1
14 {} {0.370521834088 0.422489305215 0.47774426528} Si5 13 1
7 {} {0.341338013495 0.459970016371 0.563737009763} N2 14 1
7 {} {0.46030357156 0.556579193737 0.346093417617} N3 15 1
1 {} {0.199612583356 0.499475257564 0.377444676297} H1 16 1
1 {} {0.219392149329 0.57838155612 0.342393027118} H2 17 1
1 {} {0.252014022677 0.543228527279 0.148320100918} H3 18 1
1 {} {0.257374443914 0.373345084197 0.336967146609} H4 19 1
1 {} {0.294462212068 0.377405935871 0.244629181498} H5 20 1
1 {} {0.236095084446 0.380135634571 0.226264063818} H6 21 1
1 {} {0.106353692998 0.463095364571 0.170817922066} H7 22 1
1 {} {0.117104201241 0.43931647784 0.28311728971} H8 23 1
1 {} {0.154770786804 0.416032314868 0.19747567545} H9 24 1
1 {} {0.169841107634 0.58561523315 0.101216206393} H10 25 1
1 {} {0.100681845956 0.58314876965 0.292477493139} H11 26 1
1 {} {0.372393633665 0.560489905498 0.264473779993} H12 27 1
1 {} {0.355050644327 0.598696495069 0.415695063936} H13 28 1
1 {} {0.469484863819 0.426454908663 0.403111286008} H14 29 1
1 {} {0.445251754603 0.451140474337 0.253337698175} H15 30 1
1 {} {0.339119220486 0.372668681581 0.438399490772} H16 31 1
1 {} {0.410277867852 0.388455816626 0.51701777311} H17 32 1
1 {} {0.30966486269 0.476438674751 0.552262186282} H18 33 1
1 {} {0.356878042907 0.491131084514 0.607414385219} H19 34 1
1 {} {0.488643168064 0.566703394932 0.311010498902} H20 35 1
1 {} {0.461810595756 0.580228757061 0.406190497154} H21 36 1
6 {} {0.652235718146 0.639616715254 0.493224891242} C4 37 1
14 {} {0.612325151781 0.575458498459 0.449348188572} Si6 38 1
14 {} {0.647583955381 0.725797400531 0.447580318191} Si7 39 1
8 {} {0.604501460571 0.584001556463 0.340971893896} O5 40 1
8 {} {0.632163218592 0.50031869925 0.470484539083} O6 41 1
6 {} {0.557276396939 0.580485773233 0.505283473681} C5 42 1
6 {} {0.599332332366 0.775567880219 0.492011425578} C6 43 1
8 {} {0.644022795326 0.713880427031 0.33732330482} O7 44 1
8 {} {0.694601012518 0.768900156451 0.462778999264} O8 45 1
14 {} {0.640661016549 0.421899999977 0.442538500651} Si8 46 1
7 {} {0.594665382179 0.370437225595 0.459920459358} N4 47 1
14 {} {0.575141306737 0.321168005682 0.371090583355} Si9 48 1
14 {} {0.570053941308 0.365727241399 0.566507575503} Si10 49 1
7 {} {0.605295854355 0.385148960733 0.653662220934} N5 50 1
7 {} {0.609707045509 0.258186538535 0.333404445456} N6 51 1
1 {} {0.647044397635 0.640766952299 0.56604169509} H22 52 1
1 {} {0.686833644744 0.622862238026 0.481458648119} H23 53 1
1 {} {0.61837455174 0.623780747438 0.314882712896} H24 54 1
1 {} {0.558149619969 0.575231273564 0.57838169049} H25 55 1
1 {} {0.538167758715 0.538578212986 0.477110297019} H26 56 1
1 {} {0.540130138866 0.627436778009 0.488692275959} H27 57 1
1 {} {0.598498367628 0.826160588698 0.462993077979} H28 58 1
1 {} {0.601586468391 0.781328912037 0.564906843584} H29 59 1
1 {} {0.567030491966 0.751856012564 0.477556954909} H30 60 1
1 {} {0.650784187508 0.751505580086 0.298652423791} H31 61 1
1 {} {0.694771145702 0.802703589888 0.509498811514} H32 62 1
1 {} {0.651785583136 0.416856457221 0.345572727147} H33 63 1
1 {} {0.679611875559 0.40072466235 0.497521742979} H34 64 1
1 {} {0.533244497764 0.289091353181 0.404012775075} H35 65 1
1 {} {0.566847504745 0.363906439683 0.29134844014} H36 66 1
1 {} {0.532505957534 0.414195361623 0.574012681848} H37 67 1
1 {} {0.553500441423 0.296078291889 0.577821264031} H38 68 1
1 {} {0.611587844443 0.433930870052 0.66768226998} H39 69 1
1 {} {0.632422070086 0.356214244585 0.666899135655} H40 70 1
1 {} {0.63416422955 0.268633005073 0.288377593153} H41 71 1
1 {} {0.618741592344 0.219391693326 0.37314455824} 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
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end