iterations/neb0_image09_iter41.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 {} {0.338121514491 0.50711681736 0.536147327293} C1 1 1
14 {} {0.369399839172 0.461170848575 0.492915144352} Si1 2 1
14 {} {0.306344565079 0.511223352144 0.466719332504} Si2 3 1
8 {} {0.40806309825 0.442988995608 0.379457597195} O1 4 1
8 {} {0.329577070321 0.596898286297 0.672781693315} O2 5 1
6 {} {0.410717516212 0.366901901636 0.519290568882} C2 6 1
6 {} {0.280163278062 0.429060345407 0.450529175753} C3 7 1
8 {} {0.33657216267 0.579147267909 0.402210521852} O3 8 1
8 {} {0.270550062929 0.548607773644 0.527606363401} O4 9 1
14 {} {0.398290456808 0.493899326236 0.50997524505} Si3 10 1
7 {} {0.279170294462 0.221246996388 0.446930018886} N1 11 1
14 {} {0.00393402943454 -0.00571218818083 -0.589045778201} Si4 12 1
14 {} {0.436305804283 0.329685128215 0.772821116439} Si5 13 1
7 {} {0.467074107344 0.398212541636 0.860515781978} N2 14 1
7 {} {-1.01042216085 0.969314419447 -2.08160988338} N3 15 1
1 {} {0.347199884253 0.47347283421 0.603014291194} H1 16 1
1 {} {0.375303416684 0.549779780731 0.559428838} H2 17 1
1 {} {0.397026146471 0.520454138632 0.360130302069} H3 18 1
1 {} {0.402982023146 0.336521840971 0.576163003328} H4 19 1
1 {} {0.441477970643 0.340828249368 0.498415477647} H5 20 1
1 {} {0.385399082642 0.356568704858 0.473617355499} H6 21 1
1 {} {0.253216336902 0.442819982465 0.40363627545} H7 22 1
1 {} {0.263307699442 0.424165205899 0.51968709529} H8 23 1
1 {} {0.297403713018 0.379854154342 0.436025246448} H9 24 1
1 {} {0.303865902419 0.572528327592 0.340448349891} H10 25 1
1 {} {0.240830750086 0.522690290036 0.56036320558} H11 26 1
1 {} {0.368082954205 0.488864402467 0.413646560674} H12 27 1
1 {} {0.52951879725 0.550066876734 0.641377476598} H13 28 1
1 {} {0.547922969805 1.0474777589 0.0558931897135} H14 29 1
1 {} {0.382996138669 -0.491690220628 -0.241705677414} H15 30 1
1 {} {0.419353557521 0.181044676525 0.814482246557} H16 31 1
1 {} {0.547010764375 0.34951580986 0.738687781262} H17 32 1
1 {} {0.442845234035 0.460975400462 0.835082538363} H18 33 1
1 {} {0.483301343999 0.47455496926 0.869691781477} H19 34 1
1 {} {-0.252102204098 0.437131042679 -0.219787416454} H20 35 1
1 {} {-2.00305323172 1.03443487816 -2.22290255485} H21 36 1
6 {} {1.04287173187 0.805121739342 0.270281320464} C4 37 1
14 {} {1.11026497257 0.804639762049 0.712259189689} Si6 38 1
14 {} {0.619577921085 0.82537731653 0.158988491039} Si7 39 1
8 {} {0.286933193513 0.726235917803 0.896072708216} O5 40 1
8 {} {0.730294248617 0.543820899537 0.20246748996} O6 41 1
6 {} {1.40627792426 0.840369354902 2.08934650109} C5 42 1
6 {} {0.473780435455 0.762276122774 0.2459816113} C6 43 1
8 {} {0.528941199079 0.747228973165 0.085668372696} O7 44 1
8 {} {0.600428434908 1.03198170094 0.100222076413} O8 45 1
14 {} {0.541053453416 0.404697694923 0.226796687936} Si8 46 1
7 {} {0.455978643203 0.404969262518 0.226170148208} N4 47 1
14 {} {0.445992422413 0.335447838527 0.164217771713} Si9 48 1
14 {} {0.471890341976 0.356290249636 0.430050481993} Si10 49 1
7 {} {0.516243390094 0.384602143239 0.392788025644} N5 50 1
7 {} {0.459374778543 0.272042457073 0.0663359431461} N6 51 1
1 {} {0.704127782789 0.7050039523 0.215039799038} H22 52 1
1 {} {1.11941429605 1.03278728717 0.445835402407} H23 53 1
1 {} {0.317442354956 0.55453478504 0.211387289242} H24 54 1
1 {} {1.29931254602 1.32192203563 2.36814305891} H25 55 1
1 {} {2.44436275763 -0.183515581965 2.6353788022} H26 56 1
1 {} {0.846446192696 0.0552931803889 1.03625525976} H27 57 1
1 {} {0.461446815359 0.828146754998 0.208133524044} H28 58 1
1 {} {0.462247399593 0.802322431541 0.32087545811} H29 59 1
1 {} {0.425618476828 0.772570174379 0.230561714847} H30 60 1
1 {} {0.493014949215 0.783209710535 -0.0212135684692} H31 61 1
1 {} {0.567032494076 0.948268566343 0.321603416374} H32 62 1
1 {} {0.507729077581 0.405690558458 0.0671763925505} H33 63 1
1 {} {0.574952338447 0.363755111387 0.278851577949} H34 64 1
1 {} {0.392046935628 0.300571351039 0.172830179642} H35 65 1
1 {} {0.419090822261 0.395101965943 0.0859847475081} H36 66 1
1 {} {0.463894336801 0.439458205782 0.678729657393} H37 67 1
1 {} {0.41053105216 0.290707423043 0.354747106437} H38 68 1
1 {} {0.469576726119 0.425347855663 0.4677858369} H39 69 1
1 {} {0.559845313215 0.368944573563 0.520903174255} H40 70 1
1 {} {0.480337688897 0.289344961772 0.0311431392201} H41 71 1
1 {} {0.461553571482 0.220920320803 0.0893675008679} 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
Order 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end