iterations/neb0_image02_iter24.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_image02
@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 {} {0.205087765187 0.528748262541 0.309822857174} C1 1 1
14 {} {0.259021711948 0.491738026913 0.268076575251} Si1 2 1
14 {} {0.158370165121 0.537202244148 0.228870798881} Si2 3 1
8 {} {0.271612663093 0.524779702434 0.170223579615} O1 4 1
8 {} {0.299020918343 0.511968890381 0.338944690996} O2 5 1
6 {} {0.257047137602 0.398559993345 0.261056103515} C2 6 1
6 {} {0.126840785126 0.457475369132 0.21110861085} C3 7 1
8 {} {0.182849415777 0.56294518566 0.134533310814} O3 8 1
8 {} {0.123053649971 0.598365355565 0.255854208059} O4 9 1
14 {} {0.350516348075 0.540937470796 0.344124806361} Si3 10 1
7 {} {0.385255095052 0.478045037081 0.385760756543} N1 11 1
14 {} {0.439651059336 0.476418246656 0.344782494658} Si4 12 1
14 {} {0.364891879002 0.423848315329 0.46853837399} Si5 13 1
7 {} {0.335703773591 0.461568474294 0.553942696151} N2 14 1
7 {} {0.461627938142 0.556111781988 0.350935211885} N3 15 1
1 {} {0.19348408353 0.500117018053 0.368292179426} H1 16 1
1 {} {0.21295392413 0.579583357235 0.333963248068} H2 17 1
1 {} {0.246118752387 0.544943835703 0.13943961258} H3 18 1
1 {} {0.251891114547 0.375516501976 0.326855862498} H4 19 1
1 {} {0.288766907971 0.379512354908 0.234295210511} H5 20 1
1 {} {0.230280632629 0.381481784201 0.216335480464} H6 21 1
1 {} {0.100339325656 0.463702704732 0.161033697446} H7 22 1
1 {} {0.111296896215 0.439746503117 0.27328923073} H8 23 1
1 {} {0.149256905942 0.417677989271 0.18749222062} H9 24 1
1 {} {0.164369311044 0.586140338735 0.091377743467} H10 25 1
1 {} {0.0946680867329 0.5859619703 0.281898264159} H11 26 1
1 {} {0.366895313538 0.560946835427 0.25424355066} H12 27 1
1 {} {0.349359812626 0.599799437313 0.405174695793} H13 28 1
1 {} {0.463664598497 0.424006728695 0.397382244535} H14 29 1
1 {} {0.44176784418 0.459068813514 0.248001082703} H15 30 1
1 {} {0.333422737828 0.374693747744 0.428243896158} H16 31 1
1 {} {0.40435223153 0.389552066408 0.507794644611} H17 32 1
1 {} {0.304097297004 0.478067054181 0.542925485991} H18 33 1
1 {} {0.351686952453 0.4920433831 0.597899835125} H19 34 1
1 {} {0.484533532419 0.571081410144 0.30501465398} H20 35 1
1 {} {0.467407876964 0.578352164192 0.410816319141} H21 36 1
6 {} {0.655115816355 0.637118296119 0.502797807033} C4 37 1
14 {} {0.615620280814 0.573287295844 0.454984134166} Si6 38 1
14 {} {0.652721495417 0.723775348454 0.457979983914} Si7 39 1
8 {} {0.61323486938 0.581590145443 0.345351885386} O5 40 1
8 {} {0.635375735931 0.498546319378 0.47922550834} O6 41 1
6 {} {0.558553400962 0.579407622602 0.504195508297} C5 42 1
6 {} {0.605160415289 0.774245747839 0.502741166699} C6 43 1
8 {} {0.648418361012 0.712998129795 0.347498833469} O7 44 1
8 {} {0.700329941149 0.76518787628 0.473561297639} O8 45 1
14 {} {0.645954627215 0.4206729586 0.451296572199} Si8 46 1
7 {} {0.600641099427 0.368483271392 0.469495979173} N4 47 1
14 {} {0.581078844331 0.319228118213 0.380829554672} Si9 48 1
14 {} {0.575878794228 0.365074586544 0.575687159325} Si10 49 1
7 {} {0.611241319953 0.38396047736 0.662760592214} N5 50 1
7 {} {0.615997973051 0.256533442963 0.343480115174} N6 51 1
1 {} {0.650993115621 0.638647451773 0.575888317975} H22 52 1
1 {} {0.689192731574 0.618404234947 0.490340797634} H23 53 1
1 {} {0.625617042018 0.623884246234 0.323462939627} H24 54 1
1 {} {0.558642304599 0.569523985703 0.576341880583} H25 55 1
1 {} {0.536552353058 0.542399940426 0.472354283903} H26 56 1
1 {} {0.544083132595 0.629342663294 0.493191732683} H27 57 1
1 {} {0.604404862145 0.82465449538 0.473297916529} H28 58 1
1 {} {0.607203592518 0.779777949884 0.575681057704} H29 59 1
1 {} {0.573092705236 0.750089095939 0.487535833287} H30 60 1
1 {} {0.656479264775 0.750376992343 0.309538309497} H31 61 1
1 {} {0.700696389466 0.800175099877 0.518234962756} H32 62 1
1 {} {0.657456325947 0.415602409163 0.354587422363} H33 63 1
1 {} {0.685127238242 0.400296324301 0.506168672645} H34 64 1
1 {} {0.539293582184 0.287354961102 0.413787818492} H35 65 1
1 {} {0.572885835856 0.362137771679 0.301371308515} H36 66 1
1 {} {0.538704399643 0.41447565387 0.582246575124} H37 67 1
1 {} {0.558766435835 0.295666947442 0.587678463726} H38 68 1
1 {} {0.617663362888 0.432473720737 0.67779844551} H39 69 1
1 {} {0.638120094713 0.354858013668 0.67602722165} H40 70 1
1 {} {0.640649894752 0.267623359241 0.299277631232} H41 71 1
1 {} {0.625565777186 0.218719628605 0.384766201905} 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
@Columns AsymmetricBond
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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end