iterations/neb0_image05_iter50.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_image05
@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 {} {0.213630375162 0.5272059511 0.322995930487} C1 1 1
14 {} {0.26740586955 0.489881122977 0.281605626519} Si1 2 1
14 {} {0.166932551155 0.535476386622 0.242403406848} Si2 3 1
8 {} {0.279975658849 0.521741850412 0.182895052741} O1 4 1
8 {} {0.306999866688 0.511146120776 0.353014203822} O2 5 1
6 {} {0.265484197394 0.396630660695 0.275115442059} C2 6 1
6 {} {0.135439486771 0.455788306854 0.22472864948} C3 7 1
8 {} {0.191187840503 0.56187503567 0.148200035507} O3 8 1
8 {} {0.131536562768 0.596070164216 0.270540882563} O4 9 1
14 {} {0.35854666171 0.539575524248 0.357843186802} Si3 10 1
7 {} {0.392464486974 0.475547150383 0.398365091951} N1 11 1
14 {} {0.445675261627 0.473537846701 0.351749990574} Si4 12 1
14 {} {0.373093304011 0.421811078961 0.482433361097} Si5 13 1
7 {} {0.343924954481 0.459797757978 0.568096176891} N2 14 1
7 {} {0.461670922342 0.557236056945 0.348249663103} N3 15 1
1 {} {0.202061939371 0.498746521305 0.381675748369} H1 16 1
1 {} {0.221660527031 0.578028891254 0.34703526802} H2 17 1
1 {} {0.254855752819 0.543197360712 0.152742031661} H3 18 1
1 {} {0.260176695948 0.37342988425 0.340716381542} H4 19 1
1 {} {0.297135705184 0.377512555934 0.248260352043} H5 20 1
1 {} {0.238683668733 0.37997374012 0.230149116202} H6 21 1
1 {} {0.108903609354 0.462291232433 0.17475026252} H7 22 1
1 {} {0.119784027029 0.438370445189 0.286994852084} H8 23 1
1 {} {0.157562749709 0.415584180981 0.201204016818} H9 24 1
1 {} {0.172412898181 0.584893678484 0.105130302305} H10 25 1
1 {} {0.103120404362 0.583349605503 0.296310723197} H11 26 1
1 {} {0.374852372055 0.559353754555 0.268186738895} H12 27 1
1 {} {0.357842650909 0.598174339124 0.41941988722} H13 28 1
1 {} {0.472142006429 0.426272431625 0.407794682524} H14 29 1
1 {} {0.44853001621 0.451153547158 0.257200579727} H15 30 1
1 {} {0.341518083565 0.372256936639 0.442538785138} H16 31 1
1 {} {0.412806123534 0.387947457165 0.521291642214} H17 32 1
1 {} {0.312424674006 0.476537316355 0.556680519393} H18 33 1
1 {} {0.359871995397 0.490816172763 0.611706095838} H19 34 1
1 {} {0.490190125338 0.566298085548 0.31487478471} H20 35 1
1 {} {0.463119103368 0.579547361534 0.410172266739} H21 36 1
6 {} {0.649712773137 0.639881844386 0.489133893139} C4 37 1
14 {} {0.609844835801 0.576059916612 0.444964278678} Si6 38 1
14 {} {0.644863687921 0.725953044085 0.443643474992} Si7 39 1
8 {} {0.602592099476 0.584438196612 0.336661588369} O5 40 1
8 {} {0.628573089018 0.500434970291 0.465634230634} O6 41 1
6 {} {0.555139739093 0.581980167749 0.501619527193} C5 42 1
6 {} {0.59684339468 0.775915170299 0.488865704313} C6 43 1
8 {} {0.640111052209 0.714815514335 0.333535629838} O7 44 1
8 {} {0.692380193652 0.768273339486 0.458874161339} O8 45 1
14 {} {0.63788704472 0.422285334819 0.438569769959} Si8 46 1
7 {} {0.592053345168 0.369773592129 0.454506824897} N4 47 1
14 {} {0.57269792492 0.321238004727 0.367853603063} Si9 48 1
14 {} {0.567354316973 0.366701518137 0.562597443738} Si10 49 1
7 {} {0.603235647922 0.385674573784 0.648822179131} N5 50 1
7 {} {0.607015715833 0.257963370866 0.328856384657} N6 51 1
1 {} {0.643934322061 0.640701333824 0.561671873547} H22 52 1
1 {} {0.684112461059 0.622535521737 0.477251493057} H23 53 1
1 {} {0.616063843147 0.624557289781 0.310695130515} H24 54 1
1 {} {0.555651470284 0.575884831228 0.574830927056} H25 55 1
1 {} {0.537572126462 0.539224473316 0.472286076534} H26 56 1
1 {} {0.537925199496 0.628238854727 0.484953229665} H27 57 1
1 {} {0.59599123785 0.826411468856 0.459409935081} H28 58 1
1 {} {0.598886560612 0.781629979042 0.561826703801} H29 59 1
1 {} {0.564718432989 0.751863352536 0.473801872702} H30 60 1
1 {} {0.648043672051 0.75180931178 0.29494544654} H31 61 1
1 {} {0.692491370285 0.802447885282 0.504468206171} H32 62 1
1 {} {0.649006372155 0.417295673901 0.340724749128} H33 63 1
1 {} {0.676973695219 0.401888043211 0.492632358475} H34 64 1
1 {} {0.530725826864 0.289018140735 0.40055103335} H35 65 1
1 {} {0.564401458064 0.363987632125 0.287693923713} H36 66 1
1 {} {0.530066418823 0.415544424358 0.569724309535} H37 67 1
1 {} {0.550374605524 0.296881834048 0.573815002751} H38 68 1
1 {} {0.608822196689 0.433844683682 0.664070680326} H39 69 1
1 {} {0.629490171565 0.356518252574 0.662293352734} H40 70 1
1 {} {0.631844814863 0.269039521817 0.285015760679} H41 71 1
1 {} {0.616653580123 0.219535352547 0.369935666734} 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}}}
@end
@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