iterations/neb0_image02_iter34.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 {} {0.205119216875 0.528824229852 0.309756703324} C1 1 1
14 {} {0.258985907165 0.491697589256 0.268091477982} Si1 2 1
14 {} {0.158364134624 0.537187105514 0.228894895299} Si2 3 1
8 {} {0.271581293153 0.524451957695 0.17008286881} O1 4 1
8 {} {0.299136640066 0.511970230323 0.338892651095} O2 5 1
6 {} {0.257029794456 0.398530712565 0.26121605739} C2 6 1
6 {} {0.126814792437 0.457471671695 0.211158145641} C3 7 1
8 {} {0.182754049039 0.562844695963 0.134431697244} O3 8 1
8 {} {0.123074398687 0.598304471388 0.256158152892} O4 9 1
14 {} {0.350536728814 0.541032166113 0.344231453623} Si3 10 1
7 {} {0.385329623124 0.478151885591 0.38585601687} N1 11 1
14 {} {0.439641608502 0.476281900529 0.344576926838} Si4 12 1
14 {} {0.364988408219 0.423873576939 0.468679683771} Si5 13 1
7 {} {0.335684325156 0.461460010301 0.554033530116} N2 14 1
7 {} {0.461631035357 0.555988947635 0.350635594996} N3 15 1
1 {} {0.193505084228 0.500205256685 0.368215364355} H1 16 1
1 {} {0.213018852889 0.579664426267 0.333801006781} H2 17 1
1 {} {0.246185206043 0.544936641855 0.139321270761} H3 18 1
1 {} {0.251842317124 0.375358864071 0.326920082783} H4 19 1
1 {} {0.288736033409 0.379442764484 0.234476001777} H5 20 1
1 {} {0.230259267865 0.381564472574 0.216418813307} H6 21 1
1 {} {0.100340544323 0.463782165037 0.161012190557} H7 22 1
1 {} {0.11122352805 0.439771476671 0.273312609299} H8 23 1
1 {} {0.149215196602 0.417646501717 0.187546107687} H9 24 1
1 {} {0.164268817117 0.586177276426 0.0914561855678} H10 25 1
1 {} {0.0946763581223 0.585857397967 0.282074917738} H11 26 1
1 {} {0.366954999667 0.561056621003 0.254458195273} H12 27 1
1 {} {0.349379207615 0.59980276464 0.405247928913} H13 28 1
1 {} {0.463636825127 0.423888360076 0.397176273878} H14 29 1
1 {} {0.441737200798 0.458890493126 0.247914963331} H15 30 1
1 {} {0.333546769976 0.374736418044 0.428201951662} H16 31 1
1 {} {0.404445663347 0.389534560615 0.507764467401} H17 32 1
1 {} {0.3040812491 0.477937694253 0.542780549429} H18 33 1
1 {} {0.351571011912 0.492105707916 0.597845129508} H19 34 1
1 {} {0.484613039062 0.570945315615 0.304951530907} H20 35 1
1 {} {0.467271530706 0.578378805031 0.410508776214} H21 36 1
6 {} {0.655158959391 0.637218248525 0.502729399528} C4 37 1
14 {} {0.615659029873 0.573282178267 0.455201425985} Si6 38 1
14 {} {0.652697404649 0.723849302239 0.457963975987} Si7 39 1
8 {} {0.612988721683 0.581671715725 0.345538034145} O5 40 1
8 {} {0.635516935917 0.498650493621 0.479227582901} O6 41 1
6 {} {0.558623691304 0.579408813822 0.504639553284} C5 42 1
6 {} {0.605131874395 0.774333686566 0.502781399437} C6 43 1
8 {} {0.648403163514 0.712988402857 0.347426053784} O7 44 1
8 {} {0.700252933425 0.765367899015 0.47330843302} O8 45 1
14 {} {0.645995737186 0.420739964307 0.451481333567} Si8 46 1
7 {} {0.600692759975 0.368438284941 0.469374636592} N4 47 1
14 {} {0.581168232233 0.319305320118 0.380885278167} Si9 48 1
14 {} {0.575957027724 0.36505001167 0.575616350946} Si10 49 1
7 {} {0.61109440074 0.383919144351 0.66216061868} N5 50 1
7 {} {0.615904223848 0.256356536504 0.343146457595} N6 51 1
1 {} {0.65106071481 0.638662059375 0.575805307505} H22 52 1
1 {} {0.689266246628 0.618635564593 0.490191266072} H23 53 1
1 {} {0.625541271946 0.623824957813 0.323472307812} H24 54 1
1 {} {0.558583740062 0.569700736451 0.576834057595} H25 55 1
1 {} {0.536772034943 0.542234420167 0.472789780472} H26 56 1
1 {} {0.544076696479 0.62921810008 0.49332232778} H27 57 1
1 {} {0.604389193919 0.824720650033 0.473252192907} H28 58 1
1 {} {0.607173530085 0.779907183966 0.575726087628} H29 59 1
1 {} {0.573056082267 0.750199351247 0.487608707918} H30 60 1
1 {} {0.656503120449 0.750343335319 0.309451309322} H31 61 1
1 {} {0.700658893693 0.800250729755 0.518166664165} H32 62 1
1 {} {0.657457446218 0.415638018031 0.354550930707} H33 63 1
1 {} {0.6851963968 0.400357953379 0.506286200064} H34 64 1
1 {} {0.539298986276 0.287576047111 0.413809280414} H35 65 1
1 {} {0.572910872955 0.362276577222 0.301317167838} H36 66 1
1 {} {0.53863597432 0.414235319091 0.582458761437} H37 67 1
1 {} {0.558874364618 0.29544450837 0.587724109141} H38 68 1
1 {} {0.617601189436 0.432732773537 0.677835647413} H39 69 1
1 {} {0.638295604303 0.354747550712 0.676237772827} H40 70 1
1 {} {0.640510383034 0.267582963422 0.299078280943} H41 71 1
1 {} {0.625389368579 0.218678980822 0.38430927621} 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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@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