iterations/neb0_image09_iter64.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_image09
@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 {} {0.225937292031 0.524484125038 0.347510923566} C1 1 1
14 {} {0.277983944203 0.486655342502 0.30627053818} Si1 2 1
14 {} {0.180704693559 0.53378189519 0.267071455666} Si2 3 1
8 {} {0.293898230523 0.515624011467 0.20780093653} O1 4 1
8 {} {0.309151556688 0.516953030917 0.390986932461} O2 5 1
6 {} {0.281131938156 0.393637509293 0.301297438771} C2 6 1
6 {} {0.150988623052 0.452957811486 0.249423091765} C3 7 1
8 {} {0.206637432123 0.561305623331 0.175328944514} O3 8 1
8 {} {0.145641036242 0.593823315375 0.296498713705} O4 9 1
14 {} {0.363098482022 0.530907775875 0.382303842721} Si3 10 1
7 {} {0.391241382309 0.454384086998 0.396938926897} N1 11 1
14 {} {0.437911870247 0.462083656707 0.318884395224} Si4 12 1
14 {} {0.383185112941 0.411830422776 0.503370660306} Si5 13 1
7 {} {0.359161204367 0.455985343255 0.589965903545} N2 14 1
7 {} {0.426028801908 0.53877261157 0.258187672948} N3 15 1
1 {} {0.217037949007 0.495680414496 0.407285924495} H1 16 1
1 {} {0.237612113251 0.573688955644 0.370603865782} H2 17 1
1 {} {0.270514148922 0.540973279121 0.176474696078} H3 18 1
1 {} {0.275924170933 0.370577609177 0.367165982646} H4 19 1
1 {} {0.313122006469 0.375219014945 0.274759386343} H5 20 1
1 {} {0.254718325085 0.375687937291 0.255810466641} H6 21 1
1 {} {0.124468457662 0.459053307748 0.199554559804} H7 22 1
1 {} {0.135667197106 0.43634361022 0.31237137101} H8 23 1
1 {} {0.173306758079 0.412683352572 0.226793756737} H9 24 1
1 {} {0.187896645489 0.582918658664 0.130740798248} H10 25 1
1 {} {0.117999799596 0.578852759443 0.324071502468} H11 26 1
1 {} {0.369212933193 0.555711794002 0.273868590052} H12 27 1
1 {} {0.375883457936 0.58573191965 0.439549916794} H13 28 1
1 {} {0.480234924071 0.46987304901 0.375363923075} H14 29 1
1 {} {0.439783845276 0.391979778688 0.256838495147} H15 30 1
1 {} {0.352705996325 0.357378775826 0.486993785969} H16 31 1
1 {} {0.425156753638 0.387745539391 0.541633324836} H17 32 1
1 {} {0.327844781392 0.473793687359 0.587123547113} H18 33 1
1 {} {0.375150287343 0.485410011329 0.635203572563} H19 34 1
1 {} {0.440339920979 0.580386110802 0.295101143905} H20 35 1
1 {} {0.363109267793 0.616599497409 0.274562343878} H21 36 1
6 {} {0.664652587413 0.64993327917 0.465249061904} C4 37 1
14 {} {0.616843312045 0.57930021804 0.446724079097} Si6 38 1
14 {} {0.640748450653 0.733754785677 0.41640869501} Si7 39 1
8 {} {0.579580091161 0.596185389508 0.365679433068} O5 40 1
8 {} {0.638595762674 0.501042779816 0.439550140625} O6 41 1
6 {} {0.583888765329 0.575909584078 0.554460157154} C5 42 1
6 {} {0.585672177838 0.773412324668 0.462512281514} C6 43 1
8 {} {0.629501179501 0.721512177233 0.308736322808} O7 44 1
8 {} {0.677954946785 0.795894760793 0.4231085738} O8 45 1
14 {} {0.628549880007 0.422541996242 0.413299815175} Si8 46 1
7 {} {0.578368101708 0.378279974389 0.433152577724} N4 47 1
14 {} {0.557669797273 0.325409874088 0.344488484813} Si9 48 1
14 {} {0.554893678843 0.368286815702 0.54023294504} Si10 49 1
7 {} {0.592015131053 0.385070419692 0.625595970259} N5 50 1
7 {} {0.591169071502 0.261507135692 0.303688899005} N6 51 1
1 {} {0.65998992297 0.656138077003 0.537790858498} H22 52 1
1 {} {0.701351525774 0.659500738567 0.473257068019} H23 53 1
1 {} {0.588774656084 0.622155532243 0.307550527986} H24 54 1
1 {} {0.596574312571 0.617506986469 0.598376731147} H25 55 1
1 {} {0.582524877527 0.531745481108 0.60476721772} H26 56 1
1 {} {0.547933746711 0.575373186472 0.529006874403} H27 57 1
1 {} {0.582678321445 0.823648132003 0.432544058289} H28 58 1
1 {} {0.584463331239 0.782345462968 0.534546299558} H29 59 1
1 {} {0.553301054329 0.75022634768 0.445919316147} H30 60 1
1 {} {0.631091311068 0.756182496999 0.263357111354} H31 61 1
1 {} {0.679830282023 0.817701663662 0.479864041708} H32 62 1
1 {} {0.633549599557 0.414668806151 0.315036730432} H33 63 1
1 {} {0.664586189576 0.392444792237 0.465160851951} H34 64 1
1 {} {0.515942981854 0.291296192693 0.375761841456} H35 65 1
1 {} {0.548443869416 0.367019759367 0.263869664997} H36 66 1
1 {} {0.519337850843 0.418000755706 0.561766649223} H37 67 1
1 {} {0.536081260104 0.298702091215 0.548850932165} H38 68 1
1 {} {0.59455947939 0.433216078854 0.643425739857} H39 69 1
1 {} {0.620412649737 0.358776119871 0.642251328113} H40 70 1
1 {} {0.6155260019 0.27175429865 0.258654105334} H41 71 1
1 {} {0.600230396988 0.221383075763 0.341451222574} 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
@Columns AsymmetricBond
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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end