iterations/neb0_image02_iter36.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 {} {0.205153817871 0.529424511592 0.309270742934} C1 1 1
14 {} {0.258924910306 0.49169383349 0.268859498058} Si1 2 1
14 {} {0.158224939109 0.537037887998 0.228895295358} Si2 3 1
8 {} {0.271155475513 0.522242588739 0.169297279683} O1 4 1
8 {} {0.299724292235 0.5117729446 0.338100910417} O2 5 1
6 {} {0.256902196303 0.398591413274 0.26219140686} C2 6 1
6 {} {0.126604831464 0.457360849435 0.211428467755} C3 7 1
8 {} {0.182211736227 0.562040863486 0.134003733114} O3 8 1
8 {} {0.123297297974 0.597948163526 0.258129313048} O4 9 1
14 {} {0.350921588004 0.541587824197 0.344945753542} Si3 10 1
7 {} {0.385771355778 0.478895725451 0.386486508403} N1 11 1
14 {} {0.439471426784 0.475334246612 0.343326364492} Si4 12 1
14 {} {0.365665188535 0.424205607665 0.469290730385} Si5 13 1
7 {} {0.335395023111 0.460514448093 0.554375066061} N2 14 1
7 {} {0.461474960584 0.554871497374 0.349207765929} N3 15 1
1 {} {0.193673212844 0.500662685775 0.367572442063} H1 16 1
1 {} {0.213550540612 0.580219114293 0.332671644611} H2 17 1
1 {} {0.246730776775 0.544910771593 0.13848913878} H3 18 1
1 {} {0.251580420429 0.374325888847 0.326996966331} H4 19 1
1 {} {0.288497933158 0.378870383278 0.23577646566} H5 20 1
1 {} {0.230174522146 0.382071564195 0.217101320711} H6 21 1
1 {} {0.100358542679 0.464378179873 0.160850341054} H7 22 1
1 {} {0.110762409416 0.439972535006 0.273536887724} H8 23 1
1 {} {0.148995850426 0.417424295741 0.187878625433} H9 24 1
1 {} {0.163574446176 0.586468430588 0.0918945087965} H10 25 1
1 {} {0.0946923310885 0.585142963511 0.283268231654} H11 26 1
1 {} {0.367274280186 0.561735917323 0.256077302107} H12 27 1
1 {} {0.349517841653 0.599782915296 0.405604825004} H13 28 1
1 {} {0.463428567815 0.423282727083 0.395726055302} H14 29 1
1 {} {0.441576934722 0.457760873446 0.247423663449} H15 30 1
1 {} {0.334421433112 0.375159300794 0.428081886057} H16 31 1
1 {} {0.405094156677 0.389306960406 0.507600888061} H17 32 1
1 {} {0.304072679329 0.477161867197 0.541999451114} H18 33 1
1 {} {0.350811198988 0.492628789745 0.59756655329} H19 34 1
1 {} {0.48519856516 0.570257796221 0.304754691413} H20 35 1
1 {} {0.466453874231 0.578523537746 0.407830221313} H21 36 1
6 {} {0.655379155325 0.637590534746 0.502186543593} C4 37 1
14 {} {0.615783174475 0.573413370323 0.45634831384} Si6 38 1
14 {} {0.652410022468 0.724136771749 0.457647997479} Si7 39 1
8 {} {0.611438484311 0.582282716583 0.346780124987} O5 40 1
8 {} {0.636532538438 0.499198515629 0.479430056213} O6 41 1
6 {} {0.559177315861 0.579371721798 0.507691190437} C5 42 1
6 {} {0.605007469538 0.774947104015 0.503128661408} C6 43 1
8 {} {0.648342509152 0.712897982839 0.347094595103} O7 44 1
8 {} {0.699764052841 0.766800967015 0.4719306327} O8 45 1
14 {} {0.646298222005 0.42108203192 0.452295291677} Si8 46 1
7 {} {0.601240394013 0.36835644986 0.468829474337} N4 47 1
14 {} {0.581881614781 0.319405212136 0.380746807667} Si9 48 1
14 {} {0.575511230139 0.364207257411 0.573176648994} Si10 49 1
7 {} {0.612776518931 0.384489492811 0.661398314798} N5 50 1
7 {} {0.614735698903 0.256291481242 0.340574085639} N6 51 1
1 {} {0.651518624485 0.638753695366 0.575229587093} H22 52 1
1 {} {0.689709016855 0.620227028837 0.489296706875} H23 53 1
1 {} {0.625049979912 0.623404233504 0.323497704168} H24 54 1
1 {} {0.558119197737 0.570861914049 0.580142463876} H25 55 1
1 {} {0.538279968341 0.541197172226 0.475554724134} H26 56 1
1 {} {0.54399550916 0.628500702519 0.494143699489} H27 57 1
1 {} {0.604251681467 0.825148797015 0.472855686581} H28 58 1
1 {} {0.606941565316 0.780730202671 0.576165563685} H29 59 1
1 {} {0.572870710674 0.75096453375 0.488061691975} H30 60 1
1 {} {0.656664213763 0.750169576925 0.308806631189} H31 61 1
1 {} {0.70043632545 0.800587649823 0.517497402311} H32 62 1
1 {} {0.657406472571 0.415873248404 0.354522483549} H33 63 1
1 {} {0.685575828474 0.40079229736 0.507107223085} H34 64 1
1 {} {0.539467753854 0.289142955009 0.413793175145} H35 65 1
1 {} {0.573082208408 0.362967589719 0.301326117197} H36 66 1
1 {} {0.538167734621 0.412801000027 0.583997688759} H37 67 1
1 {} {0.559637792035 0.294098976442 0.588114815101} H38 68 1
1 {} {0.616859787486 0.432339369215 0.677304148632} H39 69 1
1 {} {0.637864394029 0.355614972869 0.676833521392} H40 70 1
1 {} {0.639732547374 0.267448827992 0.297515305886} H41 71 1
1 {} {0.624428633907 0.217636516007 0.382272205884} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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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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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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