iterations/neb0_image08_iter23.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_image08
@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 {} {0.221083851726 0.52577786806 0.335729895067} C1 1 1
14 {} {0.275019411694 0.488804547578 0.293949325265} Si1 2 1
14 {} {0.174426462109 0.534252821702 0.254742561408} Si2 3 1
8 {} {0.287575945146 0.521793762242 0.196050870648} O1 4 1
8 {} {0.314831481434 0.509246972969 0.364876666875} O2 5 1
6 {} {0.273045859884 0.395590511516 0.286910211593} C2 6 1
6 {} {0.142841596173 0.454558873746 0.23698655246} C3 7 1
8 {} {0.198904775676 0.56024968667 0.160491411199} O3 8 1
8 {} {0.139032351174 0.595312037058 0.281717780496} O4 9 1
14 {} {0.366309239013 0.53815966967 0.369699201293} Si3 10 1
7 {} {0.400308027521 0.474501297706 0.411796879966} N1 11 1
14 {} {0.453972077322 0.472590875647 0.36759621203} Si4 12 1
14 {} {0.380579334489 0.42053292919 0.494879954467} Si5 13 1
7 {} {0.351595340991 0.458650051726 0.580192287348} N2 14 1
7 {} {0.47098849822 0.554869444036 0.366307367709} N3 15 1
1 {} {0.209465624296 0.497167340428 0.394202962113} H1 16 1
1 {} {0.228940132977 0.5766172179 0.359876290846} H2 17 1
1 {} {0.26207883084 0.54199664288 0.165324887793} H3 18 1
1 {} {0.267877605115 0.37258922757 0.352741383158} H4 19 1
1 {} {0.304761523927 0.376539086582 0.260144229767} H5 20 1
1 {} {0.246265311557 0.378522600992 0.242198181222} H6 21 1
1 {} {0.116324678454 0.46076850844 0.186933479989} H7 22 1
1 {} {0.127298664147 0.43683554177 0.299180359291} H8 23 1
1 {} {0.16522987302 0.414729630956 0.213380913673} H9 24 1
1 {} {0.180355795427 0.583214521209 0.117238105989} H10 25 1
1 {} {0.110644228852 0.582965018142 0.307780779416} H11 26 1
1 {} {0.382718833652 0.557911828196 0.280009932736} H12 27 1
1 {} {0.365388992744 0.596808534663 0.43106740954} H13 28 1
1 {} {0.479591935008 0.422623916605 0.422201811897} H14 29 1
1 {} {0.457501159977 0.45400663948 0.271224299628} H15 30 1
1 {} {0.349325766357 0.371606691511 0.454235459477} H16 31 1
1 {} {0.420327493849 0.386680385859 0.533544697313} H17 32 1
1 {} {0.320016371669 0.475210412246 0.56882338128} H18 33 1
1 {} {0.367689120535 0.489167510488 0.623956867931} H19 34 1
1 {} {0.49820824683 0.56701448861 0.32952086718} H20 35 1
1 {} {0.474710622008 0.576608133675 0.427357138653} H21 36 1
6 {} {0.640497644539 0.640805073848 0.476943002841} C4 37 1
14 {} {0.601833735553 0.577114097433 0.430633613704} Si6 38 1
14 {} {0.636917131183 0.726946082893 0.431926746775} Si7 39 1
8 {} {0.596685551593 0.584812270467 0.321091788908} O5 40 1
8 {} {0.619701393879 0.501251678138 0.453136438614} O6 41 1
6 {} {0.546670740188 0.584041578692 0.4855090409} C5 42 1
6 {} {0.589208630863 0.777096956905 0.476772947116} C6 43 1
8 {} {0.632543688382 0.715837501406 0.321562665609} O7 44 1
8 {} {0.684443951742 0.76827198844 0.447656645573} O8 45 1
14 {} {0.630019658509 0.423264511762 0.425376119625} Si8 46 1
7 {} {0.584586849675 0.371396336564 0.443615408601} N4 47 1
14 {} {0.565060481974 0.322088477367 0.355002563746} Si9 48 1
14 {} {0.55993622913 0.367971492284 0.550115423747} Si10 49 1
7 {} {0.595327492749 0.386815852977 0.636764314186} N5 50 1
7 {} {0.599984339413 0.259322247924 0.317473007886} N6 51 1
1 {} {0.635060817581 0.641473892606 0.549638343532} H22 52 1
1 {} {0.674291473906 0.621800461317 0.464632833214} H23 53 1
1 {} {0.609340457971 0.626541962705 0.297807706314} H24 54 1
1 {} {0.544940257296 0.5740780534 0.55729982359} H25 55 1
1 {} {0.529169742861 0.542477952746 0.453921108721} H26 56 1
1 {} {0.529567753051 0.63124694672 0.469124454408} H27 57 1
1 {} {0.588437067829 0.827542543039 0.447389723556} H28 58 1
1 {} {0.591236356665 0.782678766181 0.549715467809} H29 59 1
1 {} {0.557109954146 0.753035193579 0.461621501632} H30 60 1
1 {} {0.640460573839 0.753277881925 0.283616383365} H31 61 1
1 {} {0.684736482261 0.803195095419 0.492374880405} H32 62 1
1 {} {0.641467623457 0.418566705327 0.328715618768} H33 63 1
1 {} {0.669181836526 0.40326564411 0.480317560083} H34 64 1
1 {} {0.52332600905 0.290214860042 0.387969643856} H35 65 1
1 {} {0.556886651035 0.365017884493 0.275699196313} H36 66 1
1 {} {0.522895156367 0.417506316508 0.557156963881} H37 67 1
1 {} {0.542716456111 0.29860914766 0.561825322819} H38 68 1
1 {} {0.601677096293 0.43534353896 0.652010851519} H39 69 1
1 {} {0.622222765673 0.357739220375 0.650233027837} H40 70 1
1 {} {0.624697611015 0.270577784691 0.273402096436} H41 71 1
1 {} {0.609603130029 0.22160172394 0.358885271917} 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}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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@data
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