./iterations/neb0_image05_iter25.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#MD System 2.0
@Title neb0_image05
@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 {} {0.212987638227 0.527280176172 0.322548762623} C1 1 1
14 {} {0.2669059306 0.490256564948 0.280788658631} Si1 2 1
14 {} {0.166293485628 0.535709933825 0.241568442824} Si2 3 1
8 {} {0.279475925529 0.523203989642 0.18286805198} O1 4 1
8 {} {0.306790338874 0.510610668116 0.351725001741} O2 5 1
6 {} {0.264914730722 0.397070224166 0.273778936475} C2 6 1
6 {} {0.1347363552 0.456000842232 0.223845212081} C3 7 1
8 {} {0.190735713318 0.561652173638 0.147300129687} O3 8 1
8 {} {0.130928491693 0.596767585554 0.268638273972} O4 9 1
14 {} {0.3583045026 0.539522734456 0.356845309786} Si3 10 1
7 {} {0.392877477003 0.476407332369 0.398524231209} N1 11 1
14 {} {0.446997611491 0.474704322165 0.35654014815} Si4 12 1
14 {} {0.372639967189 0.422295382957 0.48142363582} Si5 13 1
7 {} {0.343538622823 0.460151361463 0.566783140168} N2 14 1
7 {} {0.467635435955 0.555331385048 0.360662453046} N3 15 1
1 {} {0.201361735163 0.498665765362 0.381007812087} H1 16 1
1 {} {0.220838716721 0.57812154474 0.346679536122} H2 17 1
1 {} {0.254006840613 0.543479335601 0.152161676714} H3 18 1
1 {} {0.2597578141 0.374041733832 0.339594694932} H4 19 1
1 {} {0.296637173996 0.378023087969 0.247029462578} H5 20 1
1 {} {0.238140850279 0.380018220687 0.229061220076} H6 21 1
1 {} {0.10822674747 0.462267661322 0.173801391506} H7 22 1
1 {} {0.119190134708 0.438315202459 0.28604773516} H8 23 1
1 {} {0.157123262529 0.416174757004 0.200228972892} H9 24 1
1 {} {0.17220990794 0.584729500872 0.104092747073} H10 25 1
1 {} {0.102534572097 0.584415471585 0.294686171606} H11 26 1
1 {} {0.374714805463 0.559465051506 0.267019940292} H12 27 1
1 {} {0.357226350096 0.59834536353 0.417954392873} H13 28 1
1 {} {0.471556714728 0.423074755354 0.40986354514} H14 29 1
1 {} {0.449527230331 0.456897497973 0.259957915021} H15 30 1
1 {} {0.341240743873 0.373176308817 0.441001442676} H16 31 1
1 {} {0.412210840947 0.388114619571 0.520470077644} H17 32 1
1 {} {0.311948327197 0.476667216776 0.555691258525} H18 33 1
1 {} {0.359566582793 0.490631100055 0.610685429826} H19 34 1
1 {} {0.492061637255 0.569140692128 0.317204506577} H20 35 1
1 {} {0.473073359624 0.577127555106 0.421026328337} H21 36 1
6 {} {0.647621048949 0.638788792901 0.490014692191} C4 37 1
14 {} {0.608304368013 0.575036553343 0.442826258052} Si6 38 1
14 {} {0.644920941879 0.725345904627 0.445158780578} Si7 39 1
8 {} {0.605060428795 0.583176095571 0.333123412719} O5 40 1
8 {} {0.627580367017 0.499978220324 0.466467343088} O6 41 1
6 {} {0.551808295064 0.581217529776 0.493620153547} C5 42 1
6 {} {0.597315945662 0.775687923265 0.489959659487} C6 43 1
8 {} {0.640550175612 0.71443987949 0.334709079212} O7 44 1
8 {} {0.692532417737 0.766661092926 0.460816798474} O8 45 1
14 {} {0.638077369795 0.422068086663 0.438526541652} Si8 46 1
7 {} {0.592771931387 0.369962204869 0.456821214004} N4 47 1
14 {} {0.573191755607 0.320608385324 0.368114160933} Si9 48 1
14 {} {0.567935623648 0.366522492897 0.562920589428} Si10 49 1
7 {} {0.603448183402 0.385422367499 0.649977772241} N5 50 1
7 {} {0.608071413796 0.257959512375 0.330678318178} N6 51 1
1 {} {0.643169013638 0.64008635658 0.563041495932} H22 52 1
1 {} {0.681636827459 0.620021975413 0.477615694931} H23 53 1
1 {} {0.617665448314 0.62523028351 0.310797748827} H24 54 1
1 {} {0.551530001612 0.571544662416 0.565692982328} H25 55 1
1 {} {0.530913903335 0.543029788185 0.461652154602} H26 56 1
1 {} {0.536650640964 0.630645140302 0.481133285283} H27 57 1
1 {} {0.596542595907 0.826102106348 0.460536809367} H28 58 1
1 {} {0.599356221441 0.781221452612 0.562903326324} H29 59 1
1 {} {0.565235536126 0.751554657344 0.474777804431} H30 60 1
1 {} {0.648607543059 0.75180310744 0.296734365339} H31 61 1
1 {} {0.692858107295 0.801631511641 0.505470981879} H32 62 1
1 {} {0.649588952384 0.417103337543 0.341853484579} H33 63 1
1 {} {0.67727288935 0.401811795625 0.493433997788} H34 64 1
1 {} {0.531426613726 0.288769569363 0.40109993835} H35 65 1
1 {} {0.565012754694 0.363555049007 0.288731067564} H36 66 1
1 {} {0.530803205754 0.415992946807 0.569709278467} H37 67 1
1 {} {0.550874973436 0.297118490425 0.574940698983} H38 68 1
1 {} {0.60976508969 0.433847577144 0.665068666342} H39 69 1
1 {} {0.630206013058 0.356317927622 0.663262223908} H40 70 1
1 {} {0.632775650341 0.269079206046 0.286519210263} H41 71 1
1 {} {0.617679028822 0.220103852244 0.371991511755} 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
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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