iterations/neb0_image04_iter76.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 {} {0.21015107006 0.52777263361 0.318428468486} C1 1 1
14 {} {0.263809896943 0.490583471698 0.275999279744} Si1 2 1
14 {} {0.163581023815 0.536289599948 0.237279336855} Si2 3 1
8 {} {0.276982764618 0.524852779748 0.179014693577} O1 4 1
8 {} {0.303814222677 0.51057262436 0.347539367859} O2 5 1
6 {} {0.262201014181 0.397495649187 0.269114057536} C2 6 1
6 {} {0.13188641444 0.456550371819 0.219353700724} C3 7 1
8 {} {0.187941421797 0.56218682038 0.142710227979} O3 8 1
8 {} {0.127927728424 0.597224880297 0.263667939067} O4 9 1
14 {} {0.355349630688 0.539951443763 0.352284443192} Si3 10 1
7 {} {0.390255218327 0.477000308035 0.394237007246} N1 11 1
14 {} {0.444908470842 0.475371402073 0.353539284504} Si4 12 1
14 {} {0.369826806452 0.422519876103 0.477922808406} Si5 13 1
7 {} {0.340894264351 0.461226374354 0.561999252109} N2 14 1
7 {} {0.468215856182 0.554987768013 0.361919826622} N3 15 1
1 {} {0.198511625624 0.498921878022 0.376829747829} H1 16 1
1 {} {0.217963343318 0.578819280432 0.342445974562} H2 17 1
1 {} {0.251143503189 0.544029427168 0.147715927105} H3 18 1
1 {} {0.257144481338 0.374937377939 0.335170852177} H4 19 1
1 {} {0.293995487901 0.378754158452 0.242512355676} H5 20 1
1 {} {0.235440104243 0.380573987369 0.224640209664} H6 21 1
1 {} {0.105297722793 0.462528686771 0.169103779691} H7 22 1
1 {} {0.116402501424 0.438615971013 0.281635845359} H8 23 1
1 {} {0.154555055397 0.416945801868 0.195650446031} H9 24 1
1 {} {0.169700151645 0.58499043112 0.0998007474174} H10 25 1
1 {} {0.0998499511809 0.585543113528 0.289854082049} H11 26 1
1 {} {0.371898522055 0.560031632268 0.261520016636} H12 27 1
1 {} {0.354625050355 0.598812842859 0.41333321449} H13 28 1
1 {} {0.469395174166 0.421623797369 0.407430986667} H14 29 1
1 {} {0.44704975414 0.459397322646 0.257119074382} H15 30 1
1 {} {0.338531090006 0.373888103847 0.436416876307} H16 31 1
1 {} {0.409376027381 0.388885652615 0.515718520276} H17 32 1
1 {} {0.309115255385 0.477064448805 0.551044425902} H18 33 1
1 {} {0.357240604573 0.490724433968 0.60591702358} H19 34 1
1 {} {0.490374431925 0.571756307232 0.312242848663} H20 35 1
1 {} {0.474148847215 0.577236028323 0.421362217027} H21 36 1
6 {} {0.649388685023 0.638313184866 0.494686120771} C4 37 1
14 {} {0.610133990746 0.573844881708 0.445834516535} Si6 38 1
14 {} {0.647485055597 0.724747307072 0.449441738055} Si7 39 1
8 {} {0.608898794436 0.582019371074 0.335546828091} O5 40 1
8 {} {0.629913473254 0.499336737362 0.470839976499} O6 41 1
6 {} {0.552774777731 0.580367287723 0.494472393142} C5 42 1
6 {} {0.600174299297 0.775080924405 0.494663528684} C6 43 1
8 {} {0.643051166125 0.713851402872 0.33945228551} O7 44 1
8 {} {0.695056457311 0.765462683495 0.465119352525} O8 45 1
14 {} {0.640849601056 0.421063247703 0.442621694458} Si8 46 1
7 {} {0.595469589288 0.369421278252 0.461449760891} N4 47 1
14 {} {0.575794339986 0.320221680765 0.372709635696} Si9 48 1
14 {} {0.571026352133 0.366457200134 0.567415664019} Si10 49 1
7 {} {0.605740983884 0.384762438953 0.653968739421} N5 50 1
7 {} {0.611027159362 0.257247294587 0.335558765797} N6 51 1
1 {} {0.646003033628 0.639772940888 0.567999798698} H22 52 1
1 {} {0.683073990704 0.618509527924 0.48184524856} H23 53 1
1 {} {0.620782261736 0.625465988519 0.315150221551} H24 54 1
1 {} {0.552853443197 0.569373326829 0.566274903909} H25 55 1
1 {} {0.529932683972 0.544089774729 0.463156748398} H26 56 1
1 {} {0.538428189102 0.631141739122 0.484238346371} H27 57 1
1 {} {0.59940907443 0.825349851667 0.46486446731} H28 58 1
1 {} {0.602052163353 0.780510910658 0.567837953941} H29 59 1
1 {} {0.568256834406 0.750550149831 0.479070189533} H30 60 1
1 {} {0.651316976062 0.75141468904 0.301589265771} H31 61 1
1 {} {0.695663790755 0.80130973522 0.510254281057} H32 62 1
1 {} {0.652377411255 0.416487435488 0.346388710822} H33 63 1
1 {} {0.679935338734 0.400969682805 0.497465352931} H34 64 1
1 {} {0.534330077482 0.288314548619 0.405512054186} H35 65 1
1 {} {0.567795432409 0.362936518832 0.293417715056} H36 66 1
1 {} {0.533496838206 0.415944950101 0.573444152278} H37 67 1
1 {} {0.553583880055 0.296598523077 0.579369189287} H38 68 1
1 {} {0.61272529249 0.433203616029 0.669811945253} H39 69 1
1 {} {0.633146775387 0.355848614021 0.667735624195} H40 70 1
1 {} {0.635683562897 0.268727487837 0.29116363978} H41 71 1
1 {} {0.620541593856 0.219919346038 0.376962469571} 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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Atom2 reference AsymmetricAtom
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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