iterations/neb0_image04_iter65.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_image04
@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 {} {0.211323382761 0.527564674286 0.318717491752} C1 1 1
14 {} {0.264837021806 0.489783134511 0.277201812189} Si1 2 1
14 {} {0.164489768836 0.536022782967 0.238456904107} Si2 3 1
8 {} {0.276959804495 0.520100183309 0.177574356511} O1 4 1
8 {} {0.304274325518 0.51210843843 0.348038157053} O2 5 1
6 {} {0.262923462155 0.396601855602 0.271693044719} C2 6 1
6 {} {0.13285450903 0.456404451234 0.220931124572} C3 7 1
8 {} {0.188573449642 0.562570130246 0.14413808412} O3 8 1
8 {} {0.129071359539 0.596483124072 0.267546536085} O4 9 1
14 {} {0.355838101837 0.540348820261 0.353680329969} Si3 10 1
7 {} {0.389876362267 0.476196281682 0.394246027737} N1 11 1
14 {} {0.442949121448 0.473977767254 0.347878882311} Si4 12 1
14 {} {0.370496927695 0.422233668291 0.478196504343} Si5 13 1
7 {} {0.341395363017 0.46002780556 0.563621975845} N2 14 1
7 {} {0.460214784056 0.556389584765 0.345333037602} N3 15 1
1 {} {0.199710528916 0.499455310025 0.37763029952} H1 16 1
1 {} {0.21952138544 0.578410105056 0.342404818915} H2 17 1
1 {} {0.252098488951 0.543063464295 0.148403305411} H3 18 1
1 {} {0.257434364051 0.373295220178 0.337167727419} H4 19 1
1 {} {0.294528588935 0.377284335289 0.244885074476} H5 20 1
1 {} {0.236185858796 0.380071448326 0.226489848436} H6 21 1
1 {} {0.1064031976 0.4630662943 0.170905351448} H7 22 1
1 {} {0.117161417916 0.439325843096 0.283314551418} H8 23 1
1 {} {0.154848054929 0.416004240908 0.19763662133} H9 24 1
1 {} {0.169855461121 0.585684742165 0.101326502116} H10 25 1
1 {} {0.10071502683 0.583001947993 0.292747665401} H11 26 1
1 {} {0.372358525755 0.560595959087 0.264327178365} H12 27 1
1 {} {0.355145732221 0.598586128072 0.415895575762} H13 28 1
1 {} {0.469805692547 0.426456848614 0.403216156816} H14 29 1
1 {} {0.444972421394 0.450499481568 0.253255440916} H15 30 1
1 {} {0.339209644707 0.372603202555 0.438705070439} H16 31 1
1 {} {0.410285452674 0.388578976534 0.516994156667} H17 32 1
1 {} {0.309746273509 0.476268052531 0.552343045701} H18 33 1
1 {} {0.356979562035 0.491032946734 0.607452797207} H19 34 1
1 {} {0.488632365548 0.566897415368 0.310558180458} H20 35 1
1 {} {0.461008070193 0.58072581641 0.405022777682} H21 36 1
6 {} {0.652397546107 0.639807399891 0.493184770907} C4 37 1
14 {} {0.612484233986 0.575475203263 0.449586220541} Si6 38 1
14 {} {0.647644110774 0.726076994371 0.447324816263} Si7 39 1
8 {} {0.604273930477 0.584042173631 0.340985258205} O5 40 1
8 {} {0.632418642083 0.500247916628 0.470445316075} O6 41 1
6 {} {0.557396888301 0.580514733472 0.505912380929} C5 42 1
6 {} {0.599312458392 0.775554293618 0.491801326794} C6 43 1
8 {} {0.644020698312 0.713928256665 0.33713300846} O7 44 1
8 {} {0.694475973914 0.769368054483 0.462624031276} O8 45 1
14 {} {0.640662485319 0.421840932012 0.442422954009} Si8 46 1
7 {} {0.594651806905 0.370650941425 0.459770719971} N4 47 1
14 {} {0.574961059039 0.321331663478 0.370966102764} Si9 48 1
14 {} {0.570102969139 0.365815109829 0.566441133662} Si10 49 1
7 {} {0.605206751199 0.38511782352 0.653392767867} N5 50 1
7 {} {0.609610467964 0.258300744228 0.333146949171} N6 51 1
1 {} {0.647420168912 0.641085534373 0.566008032586} H22 52 1
1 {} {0.686993670135 0.623206038049 0.481446932381} H23 53 1
1 {} {0.618146775416 0.623825072257 0.314961842844} H24 54 1
1 {} {0.558660186298 0.575505730669 0.57902510808} H25 55 1
1 {} {0.538114806723 0.538221672479 0.478831517023} H26 56 1
1 {} {0.540073906035 0.627096904229 0.489045955802} H27 57 1
1 {} {0.598455063241 0.826135801586 0.462683756609} H28 58 1
1 {} {0.601547686005 0.781339357513 0.564680110174} H29 59 1
1 {} {0.567036751438 0.75181824554 0.47728477482} H30 60 1
1 {} {0.650710385621 0.751499045369 0.298470816323} H31 61 1
1 {} {0.694701894085 0.802829618762 0.50931549166} H32 62 1
1 {} {0.651755182386 0.416832826582 0.345516290853} H33 63 1
1 {} {0.679543719205 0.400502317647 0.497367744977} H34 64 1
1 {} {0.533211749245 0.289266957862 0.403874497666} H35 65 1
1 {} {0.566780601363 0.364003471757 0.291311891682} H36 66 1
1 {} {0.53233899942 0.414148296372 0.57389300039} H37 67 1
1 {} {0.553499167109 0.295938408182 0.577667634773} H38 68 1
1 {} {0.61150730382 0.433855101445 0.667555207481} H39 69 1
1 {} {0.632312463532 0.356392123305 0.666779766584} H40 70 1
1 {} {0.634014385551 0.268686170944 0.288089652267} H41 71 1
1 {} {0.618549029161 0.219321457685 0.37292394167} 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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@end
@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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