iterations/neb0_image05_iter68.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_image05
@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 {} {0.213797299817 0.527044081687 0.323460384627} C1 1 1
14 {} {0.267202705608 0.489574168901 0.281627994353} Si1 2 1
14 {} {0.167014119494 0.53551871799 0.242747940129} Si2 3 1
8 {} {0.280192344969 0.521691503214 0.183455769618} O1 4 1
8 {} {0.306238729529 0.511252064081 0.353644205274} O2 5 1
6 {} {0.265655140255 0.396503564586 0.275445861402} C2 6 1
6 {} {0.135512898477 0.455751677704 0.224942946011} C3 7 1
8 {} {0.191274348031 0.562044312831 0.148384494482} O3 8 1
8 {} {0.131448619299 0.596068511012 0.27082700274} O4 9 1
14 {} {0.357984619562 0.539072716338 0.357743514933} Si3 10 1
7 {} {0.392086157603 0.47503771151 0.397789811235} N1 11 1
14 {} {0.44523626047 0.472688480357 0.351929942123} Si4 12 1
14 {} {0.372896262728 0.421626995621 0.483165906006} Si5 13 1
7 {} {0.344321767885 0.460211283652 0.567578984372} N2 14 1
7 {} {0.463303956988 0.55513778214 0.349560834674} N3 15 1
1 {} {0.202204696295 0.49866565958 0.382168041832} H1 16 1
1 {} {0.221845417246 0.578004137067 0.347099611852} H2 17 1
1 {} {0.255003467983 0.542987872327 0.152960560723} H3 18 1
1 {} {0.260383392507 0.373508745408 0.341133218699} H4 19 1
1 {} {0.297326514034 0.377423950136 0.248746230547} H5 20 1
1 {} {0.238919683751 0.379756224987 0.230574852627} H6 21 1
1 {} {0.10897285253 0.462103173109 0.174818389863} H7 22 1
1 {} {0.119929273135 0.438305333747 0.28737847834} H8 23 1
1 {} {0.157828992055 0.415665600997 0.201447068324} H9 24 1
1 {} {0.172679644905 0.584815760634 0.105605568189} H10 25 1
1 {} {0.103288184465 0.583168941196 0.296708809174} H11 26 1
1 {} {0.374105297676 0.559586864319 0.26724495252} H12 27 1
1 {} {0.358224467213 0.597629397536 0.419483437017} H13 28 1
1 {} {0.473258199459 0.426425952139 0.408085618802} H14 29 1
1 {} {0.447478826867 0.45013509044 0.258209515799} H15 30 1
1 {} {0.341634844546 0.371881985077 0.443566677347} H16 31 1
1 {} {0.412815677901 0.388303339175 0.521019120798} H17 32 1
1 {} {0.312508430922 0.476154723774 0.556732471559} H18 33 1
1 {} {0.360326271645 0.490260616567 0.611468946443} H19 34 1
1 {} {0.4906197515 0.569422580836 0.313140144016} H20 35 1
1 {} {0.462648604444 0.580971308963 0.407130222495} H21 36 1
6 {} {0.649805974377 0.640742672062 0.489084640941} C4 37 1
14 {} {0.610024492163 0.5754990612 0.445115896068} Si6 38 1
14 {} {0.64500182148 0.726667981815 0.443197105026} Si7 39 1
8 {} {0.602388816514 0.584156879476 0.335856390459} O5 40 1
8 {} {0.629493841596 0.500180265804 0.465684107427} O6 41 1
6 {} {0.554771905198 0.581129960713 0.501715610127} C5 42 1
6 {} {0.596987828698 0.775646676632 0.488488391105} C6 43 1
8 {} {0.640407417705 0.714712057572 0.333358527846} O7 44 1
8 {} {0.691904508416 0.769166831409 0.457698876956} O8 45 1
14 {} {0.637987322671 0.42197763048 0.438058670808} Si8 46 1
7 {} {0.591942193188 0.370354102034 0.454479567001} N4 47 1
14 {} {0.572856580028 0.321153806475 0.368212278239} Si9 48 1
14 {} {0.566921771622 0.366991198412 0.56131646499} Si10 49 1
7 {} {0.603205919292 0.385960705557 0.649345556838} N5 50 1
7 {} {0.606608856676 0.258414154544 0.329331947083} N6 51 1
1 {} {0.645517575214 0.641767986582 0.562075398562} H22 52 1
1 {} {0.684076448962 0.623291957892 0.477302606084} H23 53 1
1 {} {0.615539826308 0.625235525403 0.31111484016} H24 54 1
1 {} {0.556871765827 0.576050302336 0.574111926523} H25 55 1
1 {} {0.534881495213 0.539256329867 0.477169894063} H26 56 1
1 {} {0.537113767592 0.627623993809 0.48565898265} H27 57 1
1 {} {0.596054848779 0.825911147547 0.458949548204} H28 58 1
1 {} {0.598863186819 0.78149177376 0.561312891743} H29 59 1
1 {} {0.565012329042 0.751499222533 0.473277613127} H30 60 1
1 {} {0.647807461799 0.752023643543 0.294760299339} H31 61 1
1 {} {0.692497386127 0.803292707568 0.504416125062} H32 62 1
1 {} {0.648996346404 0.417015139347 0.340263401137} H33 63 1
1 {} {0.676892562186 0.400719436993 0.492082430354} H34 64 1
1 {} {0.530639705911 0.289384614066 0.400059544801} H35 65 1
1 {} {0.564064402156 0.364203211671 0.287167438644} H36 66 1
1 {} {0.530012161615 0.415410378616 0.569023074931} H37 67 1
1 {} {0.550405385838 0.296791193231 0.573437069866} H38 68 1
1 {} {0.608752024447 0.433083723802 0.663926348818} H39 69 1
1 {} {0.629373201253 0.357112542955 0.66210303134} H40 70 1
1 {} {0.631725540465 0.269277526591 0.284086805968} H41 71 1
1 {} {0.616103416682 0.219705745203 0.369537336002} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end