iterations/neb0_image09_iter46.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 {} {0.227461172452 0.524643612582 0.347296574078} C1 1 1
14 {} {0.279075647264 0.486400951379 0.303796301297} Si1 2 1
14 {} {0.181766809299 0.533404920621 0.267265078478} Si2 3 1
8 {} {0.294814812962 0.517178914926 0.206559924848} O1 4 1
8 {} {0.312988048402 0.516438933804 0.385452566458} O2 5 1
6 {} {0.281056918882 0.393576573959 0.30067803407} C2 6 1
6 {} {0.150987839622 0.453150566872 0.249353805706} C3 7 1
8 {} {0.206901472197 0.560991880577 0.174988530159} O3 8 1
8 {} {0.14674846245 0.593081919947 0.295978134631} O4 9 1
14 {} {0.365168301647 0.529110158654 0.382712431203} Si3 10 1
7 {} {0.396960097354 0.459465002989 0.398186377139} N1 11 1
14 {} {0.434320304903 0.450159163028 0.314761878512} Si4 12 1
14 {} {0.384135367041 0.415917799748 0.506405846055} Si5 13 1
7 {} {0.357958849128 0.453206329618 0.597853760357} N2 14 1
7 {} {0.426797215265 0.56479622757 0.276655534418} N3 15 1
1 {} {0.217472036679 0.495838957524 0.406638108005} H1 16 1
1 {} {0.237450078822 0.574719534955 0.371385750843} H2 17 1
1 {} {0.269782050271 0.540849750841 0.176518600215} H3 18 1
1 {} {0.275717930759 0.370570624874 0.366374543933} H4 19 1
1 {} {0.312837782466 0.374754911944 0.27395711859} H5 20 1
1 {} {0.254455326284 0.37717278327 0.255616698153} H6 21 1
1 {} {0.12445644771 0.459564859209 0.199745460002} H7 22 1
1 {} {0.135317296421 0.436191561078 0.311926530985} H8 23 1
1 {} {0.172963185976 0.412531684604 0.226326409293} H9 24 1
1 {} {0.187481438856 0.582761237735 0.130188616724} H10 25 1
1 {} {0.118102946656 0.579117751518 0.322861015453} H11 26 1
1 {} {0.378834401944 0.553049463552 0.279447421373} H12 27 1
1 {} {0.375303663181 0.594934332607 0.444015805978} H13 28 1
1 {} {0.483129149617 0.464517640638 0.394244222658} H14 29 1
1 {} {0.447517485983 0.39153675765 0.246132283252} H15 30 1
1 {} {0.351385758396 0.356152536608 0.478081549591} H16 31 1
1 {} {0.42705749303 0.384367186174 0.546310261606} H17 32 1
1 {} {0.326441991739 0.475356794545 0.585618591448} H18 33 1
1 {} {0.374611883054 0.489141677894 0.639557070385} H19 34 1
1 {} {0.458094178256 0.56737990374 0.279454070589} H20 35 1
1 {} {0.359793968019 0.61370092592 0.3199593266} H21 36 1
6 {} {0.667408142577 0.648134541062 0.466309659905} C4 37 1
14 {} {0.61557730988 0.583732177055 0.455662866299} Si6 38 1
14 {} {0.638316597819 0.734002426615 0.416089083381} Si7 39 1
8 {} {0.580524249943 0.591816790489 0.36246370109} O5 40 1
8 {} {0.631356722302 0.509303668085 0.440272095879} O6 41 1
6 {} {0.576883296627 0.575392850497 0.545980885887} C5 42 1
6 {} {0.582794137621 0.775659052808 0.463177283006} C6 43 1
8 {} {0.626657386314 0.719049470986 0.308113710231} O7 44 1
8 {} {0.681345044734 0.789594139113 0.42431152664} O8 45 1
14 {} {0.626049070238 0.421590454367 0.412719460376} Si8 46 1
7 {} {0.577212065036 0.374132029611 0.43298891257} N4 47 1
14 {} {0.557582298407 0.32275291301 0.343471017309} Si9 48 1
14 {} {0.554112260372 0.367659035341 0.541095170612} Si10 49 1
7 {} {0.590386891193 0.386529348157 0.624109115942} N5 50 1
7 {} {0.591750301261 0.260698577086 0.303150180036} N6 51 1
1 {} {0.645540464084 0.647976617562 0.531808131226} H22 52 1
1 {} {0.709793361996 0.652866445877 0.469363102283} H23 53 1
1 {} {0.591248052199 0.625283210256 0.292648625111} H24 54 1
1 {} {0.594794678454 0.62723147019 0.636086860405} H25 55 1
1 {} {0.577378330966 0.503419903204 0.547299836453} H26 56 1
1 {} {0.540664470873 0.596781802839 0.504885823628} H27 57 1
1 {} {0.581285595809 0.826754007312 0.433426202388} H28 58 1
1 {} {0.58402624653 0.783530027394 0.536021910796} H29 59 1
1 {} {0.549674081937 0.753309886551 0.447501270051} H30 60 1
1 {} {0.631654563721 0.755673856747 0.263499391629} H31 61 1
1 {} {0.678471860137 0.814548476282 0.483776161709} H32 62 1
1 {} {0.63387987621 0.416366862482 0.312727640262} H33 63 1
1 {} {0.664684070019 0.398180320142 0.468640351331} H34 64 1
1 {} {0.515443700405 0.290427730936 0.375644888811} H35 65 1
1 {} {0.548801141523 0.367125545748 0.263576646079} H36 66 1
1 {} {0.519598083696 0.418498406553 0.563303864064} H37 67 1
1 {} {0.535381020036 0.2981281141 0.549561112032} H38 68 1
1 {} {0.594319882099 0.435338545453 0.642026118647} H39 69 1
1 {} {0.620479390446 0.357283676845 0.643673122952} H40 70 1
1 {} {0.616159637792 0.271290988977 0.259542234944} H41 71 1
1 {} {0.601095824601 0.221506005054 0.342575807586} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
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@data
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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