iterations/neb0_image09_iter20.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_image09
@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 {} {0.223956805234 0.525252039199 0.340360898134} C1 1 1
14 {} {0.277930901088 0.488351159777 0.298680768188} Si1 2 1
14 {} {0.177306486484 0.533705001221 0.259428721404} Si2 3 1
8 {} {0.29044403988 0.521236896151 0.200690312551} O1 4 1
8 {} {0.317570895853 0.508750065809 0.369637190729} O2 5 1
6 {} {0.275948519184 0.395092223793 0.291606180819} C2 6 1
6 {} {0.145729927502 0.454009443372 0.241646230179} C3 7 1
8 {} {0.201776137943 0.559779750645 0.165194883853} O3 8 1
8 {} {0.141890698636 0.594783304534 0.286407714988} O4 9 1
14 {} {0.369080669183 0.537965107733 0.374146685088} Si3 10 1
7 {} {0.402258332874 0.473463012929 0.4169264301} N1 11 1
14 {} {0.456048639313 0.472603067983 0.370336547208} Si4 12 1
14 {} {0.383231314365 0.419546342921 0.500095132219} Si5 13 1
7 {} {0.354479674613 0.458342505931 0.584855873965} N2 14 1
7 {} {0.469210415252 0.554968404346 0.36361347485} N3 15 1
1 {} {0.212363569155 0.496637092689 0.398853661237} H1 16 1
1 {} {0.231829074253 0.576092804863 0.364549677668} H2 17 1
1 {} {0.264969474002 0.541461330513 0.170009479367} H3 18 1
1 {} {0.270782168623 0.372064499722 0.357419176571} H4 19 1
1 {} {0.307657484925 0.376012017025 0.264849505465} H5 20 1
1 {} {0.249170280438 0.377996719134 0.246909272057} H6 21 1
1 {} {0.11920663134 0.460227819242 0.191596471509} H7 22 1
1 {} {0.130198257314 0.436304613409 0.303852014232} H8 23 1
1 {} {0.168127591489 0.414193839818 0.218059838579} H9 24 1
1 {} {0.183245282493 0.582704636617 0.121927079788} H10 25 1
1 {} {0.113531075157 0.582415549815 0.312502388271} H11 26 1
1 {} {0.385382905675 0.557243310951 0.284554938104} H12 27 1
1 {} {0.36832360472 0.596182816723 0.435743245838} H13 28 1
1 {} {0.482220367979 0.422876004253 0.426003295626} H14 29 1
1 {} {0.460254546363 0.451694644448 0.273604896697} H15 30 1
1 {} {0.352141019042 0.370859145807 0.459123739195} H16 31 1
1 {} {0.423225656369 0.386069628868 0.538246153687} H17 32 1
1 {} {0.322944068852 0.474561836213 0.573566257489} H18 33 1
1 {} {0.37056621995 0.488540232698 0.62859620846} H19 34 1
1 {} {0.498582541384 0.565733644444 0.333170484642} H20 35 1
1 {} {0.471008789526 0.576725039605 0.425241490266} H21 36 1
6 {} {0.638888395202 0.642161846944 0.47232447827} C4 37 1
14 {} {0.600974277655 0.578512857364 0.426287559924} Si6 38 1
14 {} {0.634090760353 0.727712824309 0.427019661529} Si7 39 1
8 {} {0.593594048113 0.585642528203 0.317530972626} O5 40 1
8 {} {0.617061337567 0.501276447693 0.448250404075} O6 41 1
6 {} {0.545830665676 0.585832623681 0.486091394691} C5 42 1
6 {} {0.586333989957 0.777533181518 0.472090101427} C6 43 1
8 {} {0.629666471392 0.716317578201 0.31684604782} O7 44 1
8 {} {0.681553579659 0.768939205711 0.442943265348} O8 45 1
14 {} {0.627179141176 0.423680706291 0.420700032175} Si8 46 1
7 {} {0.581704496532 0.371895719452 0.438817527289} N4 47 1
14 {} {0.562213571941 0.322718265317 0.350375005376} Si9 48 1
14 {} {0.557284792368 0.368386962661 0.545868320223} Si10 49 1
7 {} {0.59265522275 0.387297885317 0.632168753454} N5 50 1
7 {} {0.597180179841 0.259920723428 0.312913504199} N6 51 1
1 {} {0.63218180825 0.641855051496 0.544531862033} H22 52 1
1 {} {0.672306823023 0.622727862845 0.460023588031} H23 53 1
1 {} {0.606149148623 0.626701104671 0.29336410698} H24 54 1
1 {} {0.543549634581 0.575738732357 0.557594429902} H25 55 1
1 {} {0.533127847457 0.541487013631 0.454779529059} H26 56 1
1 {} {0.528009010981 0.63066417792 0.465827649696} H27 57 1
1 {} {0.585568389565 0.828019266969 0.442694386719} H28 58 1
1 {} {0.588339951034 0.783201237771 0.545038332653} H29 59 1
1 {} {0.554209358679 0.753579765686 0.45696362332} H30 60 1
1 {} {0.637550535695 0.753756414065 0.278968465315} H31 61 1
1 {} {0.681826864396 0.803782332532 0.487719318323} H32 62 1
1 {} {0.638569952439 0.419079899669 0.323964144311} H33 63 1
1 {} {0.666290134727 0.403798343152 0.475605552044} H34 64 1
1 {} {0.520453578539 0.290675931455 0.383221154378} H35 65 1
1 {} {0.554003083518 0.365537903253 0.271060684056} H36 66 1
1 {} {0.520222404595 0.418036796854 0.553205440308} H37 67 1
1 {} {0.539814667158 0.299099982719 0.557125245917} H38 68 1
1 {} {0.598796309052 0.435766835229 0.647343268486} H39 69 1
1 {} {0.619373681954 0.358329664006 0.645689927827} H40 70 1
1 {} {0.621821662091 0.271093760781 0.268657273906} H41 71 1
1 {} {0.606708009022 0.222095994991 0.354196782913} 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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@Columns Subset
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