iterations/neb0_image04_iter4.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 {} {0.210253591967 0.527752277986 0.318215849329} C1 1 1
14 {} {0.264185119318 0.490776373409 0.276374634582} Si1 2 1
14 {} {0.16355396952 0.536277417345 0.237223683811} Si2 3 1
8 {} {0.276802742664 0.523958245824 0.178606912307} O1 4 1
8 {} {0.304152801846 0.511052764772 0.347369149178} O2 5 1
6 {} {0.262216941737 0.39759850527 0.269347893678} C2 6 1
6 {} {0.132021344448 0.45654979972 0.219471579345} C3 7 1
8 {} {0.188054558133 0.562071763741 0.142926333702} O3 8 1
8 {} {0.128207221487 0.597409521819 0.264098071839} O4 9 1
14 {} {0.355639545976 0.539993861618 0.352442397738} Si3 10 1
7 {} {0.390404083209 0.477061632872 0.394059336089} N1 11 1
14 {} {0.444771604637 0.475528711592 0.353153154065} Si4 12 1
14 {} {0.369999729731 0.422862822802 0.476883803083} Si5 13 1
7 {} {0.340890738342 0.460694415063 0.562270435353} N2 14 1
7 {} {0.466670343015 0.555167058038 0.359250662123} N3 15 1
1 {} {0.198643315585 0.499154435442 0.376698244475} H1 16 1
1 {} {0.218078925868 0.578585074861 0.342401119631} H2 17 1
1 {} {0.251245741806 0.543982293323 0.147870712243} H3 18 1
1 {} {0.257067611998 0.374639359066 0.33522231801} H4 19 1
1 {} {0.293947517492 0.378594297591 0.242567715618} H5 20 1
1 {} {0.235451281881 0.380489721297 0.224655068835} H6 21 1
1 {} {0.105503052293 0.462713122349 0.169411199207} H7 22 1
1 {} {0.116488957311 0.438780499674 0.281641201447} H8 23 1
1 {} {0.154432688392 0.416741086234 0.19583707175} H9 24 1
1 {} {0.169577579374 0.585173525925 0.0997134954896} H10 25 1
1 {} {0.0998350358347 0.585056404054 0.290183365122} H11 26 1
1 {} {0.372036790005 0.559944659693 0.262532892897} H12 27 1
1 {} {0.354512415196 0.598824270293 0.413498789996} H13 28 1
1 {} {0.468851565283 0.423115525915 0.4058379216} H14 29 1
1 {} {0.446938827044 0.458192838785 0.256440876119} H15 30 1
1 {} {0.338521437015 0.373701290557 0.436602314441} H16 31 1
1 {} {0.409473091039 0.388626481926 0.51617010964} H17 32 1
1 {} {0.309265957641 0.477159430216 0.551338529746} H18 33 1
1 {} {0.356899458818 0.491057282855 0.606283884869} H19 34 1
1 {} {0.489670925882 0.570182855695 0.313392278348} H20 35 1
1 {} {0.47255320973 0.577405314942 0.419206757593} H21 36 1
6 {} {0.649942946284 0.638041357 0.494472837291} C4 37 1
14 {} {0.61047689692 0.574211323662 0.446622452876} Si6 38 1
14 {} {0.647597030837 0.724712831452 0.449642786055} Si7 39 1
8 {} {0.608148214273 0.582484485788 0.336890514043} O5 40 1
8 {} {0.630137892714 0.499505121401 0.470836828523} O6 41 1
6 {} {0.553415016337 0.580322648807 0.495789832468} C5 42 1
6 {} {0.600000664689 0.775168174197 0.494329888329} C6 43 1
8 {} {0.643266094076 0.713950190477 0.33916064908} O7 44 1
8 {} {0.695192108683 0.766049483389 0.465294106149} O8 45 1
14 {} {0.640756982372 0.421578953111 0.442957679639} Si8 46 1
7 {} {0.595426367953 0.369418119448 0.461061517052} N4 47 1
14 {} {0.57585999262 0.320196043336 0.372557695453} Si9 48 1
14 {} {0.570764151346 0.366120406952 0.567575674856} Si10 49 1
7 {} {0.605965012923 0.384868998148 0.654522477139} N5 50 1
7 {} {0.610916104599 0.257500811856 0.335284023197} N6 51 1
1 {} {0.645804019306 0.639597857442 0.567567268898} H22 52 1
1 {} {0.683997769462 0.619253202496 0.482032338827} H23 53 1
1 {} {0.620485430992 0.624877414395 0.315092247402} H24 54 1
1 {} {0.553540777591 0.570417020231 0.567765832036} H25 55 1
1 {} {0.531417208098 0.54341022976 0.463936938585} H26 56 1
1 {} {0.53893724568 0.630356182893 0.484785664674} H27 57 1
1 {} {0.599249267938 0.825582091711 0.464962130507} H28 58 1
1 {} {0.602059903761 0.780672512945 0.567279305193} H29 59 1
1 {} {0.567929385897 0.750984257874 0.479140283289} H30 60 1
1 {} {0.651306073464 0.751343345405 0.301204784983} H31 61 1
1 {} {0.695547902747 0.80110112184 0.509910686794} H32 62 1
1 {} {0.652306570006 0.416540884905 0.346201050287} H33 63 1
1 {} {0.679944511181 0.401217841019 0.497734373695} H34 64 1
1 {} {0.534103575435 0.288183919266 0.405420682372} H35 65 1
1 {} {0.567707234733 0.36306103098 0.292957227781} H36 66 1
1 {} {0.533575566112 0.415498058239 0.573751592861} H37 67 1
1 {} {0.553550089373 0.296691633385 0.579262174253} H38 68 1
1 {} {0.612548333764 0.433450703745 0.669460748896} H39 69 1
1 {} {0.632983501613 0.355755262764 0.667608102255} H40 70 1
1 {} {0.63553535444 0.268565910301 0.291018499774} H41 71 1
1 {} {0.62046293617 0.219738572726 0.376517470732} 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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@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
@end
@data
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