./iterations/neb0_image06_iter18.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_image06
@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 {} {0.21563311075 0.526786233569 0.326837787816} C1 1 1
14 {} {0.269567725129 0.489813000783 0.285133489402} Si1 2 1
14 {} {0.168944668762 0.535197552334 0.245868351414} Si2 3 1
8 {} {0.282107877031 0.522722903013 0.187198661852} O1 4 1
8 {} {0.309530542213 0.510196168539 0.35592175831} O2 5 1
6 {} {0.267616637004 0.396618831853 0.278116076798} C2 6 1
6 {} {0.137368634454 0.455519712763 0.228127626255} C3 7 1
8 {} {0.193459648801 0.561240836643 0.151692634691} O3 8 1
8 {} {0.13357645732 0.596227032225 0.272941959279} O4 9 1
14 {} {0.360997567114 0.539114285659 0.361094647452} Si3 10 1
7 {} {0.395337273136 0.47590069227 0.403071141825} N1 11 1
14 {} {0.449278705476 0.473755198028 0.360400070452} Si4 12 1
14 {} {0.375300935499 0.421800259618 0.485863214615} Si5 13 1
7 {} {0.346194014805 0.459658024936 0.571140916527} N2 14 1
7 {} {0.468822183684 0.554975764109 0.362994138929} N3 15 1
1 {} {0.204021829481 0.498173250415 0.385316148287} H1 16 1
1 {} {0.223495498386 0.577621998586 0.351001533178} H2 17 1
1 {} {0.256643526976 0.543007533756 0.156483500838} H3 18 1
1 {} {0.262442995048 0.373580889771 0.343902704184} H4 19 1
1 {} {0.29931951682 0.377531360625 0.251365332158} H5 20 1
1 {} {0.240828261349 0.379537053623 0.233434065785} H6 21 1
1 {} {0.11085547609 0.461777082533 0.178083026697} H7 22 1
1 {} {0.121842632143 0.437834297987 0.290358066693} H8 23 1
1 {} {0.159782550459 0.415721924511 0.20454356741} H9 24 1
1 {} {0.174918729901 0.584208405102 0.108454297456} H10 25 1
1 {} {0.105184460722 0.583964359734 0.298982445779} H11 26 1
1 {} {0.377381524012 0.558987996179 0.271366677524} H12 27 1
1 {} {0.359916845592 0.597821732778 0.422232010218} H13 28 1
1 {} {0.474193897156 0.42286956206 0.414028117508} H14 29 1
1 {} {0.452251610861 0.456367536144 0.264043880082} H15 30 1
1 {} {0.343941970992 0.372772408235 0.445347882172} H16 31 1
1 {} {0.414865293935 0.387658492056 0.524759090676} H17 32 1
1 {} {0.314589278199 0.476194924111 0.559996335262} H18 33 1
1 {} {0.36222461352 0.490132657571 0.61500544301} H19 34 1
1 {} {0.4944449648 0.568663381857 0.321751208934} H20 35 1
1 {} {0.474322441221 0.576752639662 0.423271694911} H21 36 1
6 {} {0.644987882435 0.639280988721 0.485709312792} C4 37 1
14 {} {0.606053739371 0.575559411396 0.438429363889} Si6 38 1
14 {} {0.642219657084 0.725704778764 0.440818568241} Si7 39 1
8 {} {0.602372169084 0.583670459275 0.328855663148} O5 40 1
8 {} {0.624947571342 0.500407150596 0.462077492167} O6 41 1
6 {} {0.550082958987 0.582302860132 0.490511689596} C5 42 1
6 {} {0.594633174795 0.776148594514 0.485606647918} C6 43 1
8 {} {0.638063383891 0.714824686023 0.330352792658} O7 44 1
8 {} {0.689770773039 0.76712001634 0.456591996534} O8 45 1
14 {} {0.635443739394 0.422510943116 0.434318023999} Si8 46 1
7 {} {0.590054410545 0.370307917343 0.452195331955} N4 47 1
14 {} {0.570543641539 0.32119981713 0.363906030056} Si9 48 1
14 {} {0.565375595711 0.367075851368 0.559079830101} Si10 49 1
7 {} {0.600705978406 0.385867614641 0.645431023883} N5 50 1
7 {} {0.6054701667 0.258363388698 0.326349396499} N6 51 1
1 {} {0.640448280272 0.640546800817 0.558678972003} H22 52 1
1 {} {0.678926926702 0.620487541885 0.473332186858} H23 53 1
1 {} {0.615007291383 0.625679432687 0.306510707885} H24 54 1
1 {} {0.549092116469 0.572059782848 0.562467830205} H25 55 1
1 {} {0.53007648659 0.543111612379 0.458791628597} H26 56 1
1 {} {0.534241941293 0.630902611275 0.476965217926} H27 57 1
1 {} {0.5938565542 0.826589210135 0.456211165426} H28 58 1
1 {} {0.596677864792 0.781685657149 0.558565649055} H29 59 1
1 {} {0.562545249525 0.752057354512 0.470476025743} H30 60 1
1 {} {0.645944605122 0.752315730439 0.292433375045} H31 61 1
1 {} {0.690162324225 0.802156259856 0.501233618163} H32 62 1
1 {} {0.646907850818 0.417589943015 0.33749406384} H33 63 1
1 {} {0.674592978021 0.402323286988 0.48908172084} H34 64 1
1 {} {0.528795575576 0.289266338953 0.396771151888} H35 65 1
1 {} {0.562355210034 0.364019827268 0.284496650563} H36 66 1
1 {} {0.52811818398 0.416586132158 0.565567981555} H37 67 1
1 {} {0.54817129048 0.297583926117 0.570690791733} H38 68 1
1 {} {0.607104488782 0.434248283064 0.660796365644} H39 69 1
1 {} {0.627540985167 0.356840917296 0.658979349418} H40 70 1
1 {} {0.630146753783 0.269598935026 0.282169256789} H41 71 1
1 {} {0.615036171956 0.220602914838 0.36773172773} 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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Atom2 reference AsymmetricAtom
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@end
@data
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