iterations/neb0_image04_iter47.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 {} {0.210935092191 0.527754261785 0.318550945058} C1 1 1
14 {} {0.264559644903 0.490150857162 0.276854931237} Si1 2 1
14 {} {0.164254352809 0.536123931368 0.237899577849} Si2 3 1
8 {} {0.27677916932 0.521245828916 0.177688779712} O1 4 1
8 {} {0.304362859288 0.511631303862 0.347668537658} O2 5 1
6 {} {0.262640939736 0.397000479547 0.270801552802} C2 6 1
6 {} {0.132583725422 0.456468471751 0.220471556405} C3 7 1
8 {} {0.188466193578 0.562228842687 0.143757268949} O3 8 1
8 {} {0.128973850649 0.596571784405 0.266380217769} O4 9 1
14 {} {0.355867371013 0.540436786841 0.353610418289} Si3 10 1
7 {} {0.390173213763 0.476722167663 0.394706279606} N1 11 1
14 {} {0.443398961674 0.474382086255 0.349338246395} Si4 12 1
14 {} {0.370364565656 0.422465387789 0.478173271922} Si5 13 1
7 {} {0.34097731163 0.460184804682 0.563530895533} N2 14 1
7 {} {0.46137116798 0.557046615106 0.349247501111} N3 15 1
1 {} {0.199260572619 0.499282575412 0.377037494853} H1 16 1
1 {} {0.219010722592 0.578574840636 0.34239960603} H2 17 1
1 {} {0.251732258528 0.543791313587 0.147923527033} H3 18 1
1 {} {0.257316313223 0.373650227098 0.336320149086} H4 19 1
1 {} {0.294316827058 0.377817318322 0.244040266507} H5 20 1
1 {} {0.23588287086 0.380464805524 0.225748308569} H6 21 1
1 {} {0.106099969243 0.463097423693 0.170385920394} H7 22 1
1 {} {0.1168825456 0.439151003926 0.282769427443} H8 23 1
1 {} {0.154708092434 0.416244246594 0.196953917777} H9 24 1
1 {} {0.169721754944 0.58552833472 0.100619279018} H10 25 1
1 {} {0.100341968381 0.5837617639 0.291839392193} H11 26 1
1 {} {0.372476537192 0.560264260019 0.264190487186} H12 27 1
1 {} {0.354951406587 0.59888886403 0.414965716197} H13 28 1
1 {} {0.469271104105 0.424933206454 0.404611314282} H14 29 1
1 {} {0.446240529858 0.453854189008 0.254189151516} H15 30 1
1 {} {0.339044761839 0.373206170884 0.437458633916} H16 31 1
1 {} {0.410162401087 0.388396835916 0.516534788881} H17 32 1
1 {} {0.309562456635 0.476714971688 0.551908654685} H18 33 1
1 {} {0.356927806311 0.491217908458 0.607147657928} H19 34 1
1 {} {0.489083182128 0.567219264192 0.31168451725} H20 35 1
1 {} {0.464794215378 0.578592569135 0.410350779795} H21 36 1
6 {} {0.651277938839 0.639199224488 0.493437774565} C4 37 1
14 {} {0.611940326185 0.575305922288 0.448744439282} Si6 38 1
14 {} {0.647451297628 0.725423581774 0.448152118548} Si7 39 1
8 {} {0.60548583727 0.583655655419 0.339077477748} O5 40 1
8 {} {0.631318366883 0.500073687257 0.470468136372} O6 41 1
6 {} {0.556660537406 0.581044912062 0.503421904918} C5 42 1
6 {} {0.599482996234 0.775573697859 0.492895343249} C6 43 1
8 {} {0.643921660217 0.713702045965 0.337589426827} O7 44 1
8 {} {0.694618200003 0.76775326792 0.464016307259} O8 45 1
14 {} {0.640582757031 0.421721053923 0.442848870048} Si8 46 1
7 {} {0.594871009546 0.370039058855 0.460385295075} N4 47 1
14 {} {0.5752995089 0.3207216679 0.371617690927} Si9 48 1
14 {} {0.570279724605 0.366001260772 0.567017105622} Si10 49 1
7 {} {0.605384522425 0.384806982393 0.653666332101} N5 50 1
7 {} {0.610124264948 0.257896639472 0.333580076157} N6 51 1
1 {} {0.646062866535 0.639934073792 0.56625889757} H22 52 1
1 {} {0.685499811415 0.621377148536 0.481242458535} H23 53 1
1 {} {0.619204796517 0.624087166922 0.314600682599} H24 54 1
1 {} {0.556148849818 0.573697107779 0.575922686687} H25 55 1
1 {} {0.5381208238 0.539834673354 0.472099453575} H26 56 1
1 {} {0.540075428826 0.628815920586 0.487372768661} H27 57 1
1 {} {0.59870190804 0.826080277592 0.463639302835} H28 58 1
1 {} {0.601615154889 0.781199965823 0.565930115456} H29 59 1
1 {} {0.567211484484 0.75171053167 0.478235825903} H30 60 1
1 {} {0.65093846346 0.751421836029 0.299586301071} H31 61 1
1 {} {0.695004929605 0.801753789278 0.50915546588} H32 62 1
1 {} {0.651859609666 0.416957647269 0.345852169021} H33 63 1
1 {} {0.679763584599 0.40126358487 0.497702190934} H34 64 1
1 {} {0.533601659446 0.288831936652 0.404222237822} H35 65 1
1 {} {0.567068906409 0.363459384743 0.291818987037} H36 66 1
1 {} {0.53273637386 0.414775879724 0.574148380848} H37 67 1
1 {} {0.553450260207 0.296122547265 0.578296324525} H38 68 1
1 {} {0.611933548362 0.433867338242 0.668175636728} H39 69 1
1 {} {0.632619773652 0.356138316262 0.667235792201} H40 70 1
1 {} {0.63454696369 0.268602059637 0.28928791199} H41 71 1
1 {} {0.619316889509 0.219387313678 0.374347311955} 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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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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