iterations/neb0_image09_iter37.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 {} {0.225804692656 0.524960123971 0.343552585007} C1 1 1
14 {} {0.279250550378 0.48779567513 0.301630877941} Si1 2 1
14 {} {0.179394775237 0.533374940111 0.262837553474} Si2 3 1
8 {} {0.292358291915 0.519906230745 0.203501561301} O1 4 1
8 {} {0.317324076214 0.510525842778 0.374853288826} O2 5 1
6 {} {0.27816558293 0.394610603435 0.295386024609} C2 6 1
6 {} {0.147953470186 0.453616453593 0.245059227318} C3 7 1
8 {} {0.20396590932 0.560172024213 0.169060111294} O3 8 1
8 {} {0.143957672524 0.593998459591 0.290429034961} O4 9 1
14 {} {0.369229460683 0.53681390335 0.376305253731} Si3 10 1
7 {} {0.400665637647 0.469077527258 0.415438886636} N1 11 1
14 {} {0.448031262758 0.463805569468 0.352335452716} Si4 12 1
14 {} {0.384071947681 0.418058037172 0.504170181827} Si5 13 1
7 {} {0.356161142702 0.457192433318 0.590016486247} N2 14 1
7 {} {0.445232122452 0.561604012298 0.325520937492} N3 15 1
1 {} {0.214576005139 0.496270366103 0.40219061969} H1 16 1
1 {} {0.234184327948 0.575646558169 0.367707472512} H2 17 1
1 {} {0.267127430654 0.541112701678 0.173104912489} H3 18 1
1 {} {0.272938843513 0.371468123124 0.36103899364} H4 19 1
1 {} {0.309848289911 0.375441261608 0.268693321723} H5 20 1
1 {} {0.251412274648 0.377674768198 0.250638796958} H6 21 1
1 {} {0.121407843075 0.459947767309 0.195070061462} H7 22 1
1 {} {0.13237834146 0.436131683165 0.307374415189} H8 23 1
1 {} {0.170235537221 0.413597247643 0.221623731137} H9 24 1
1 {} {0.185213472855 0.582542823164 0.125558386806} H10 25 1
1 {} {0.115646538639 0.581374459606 0.316584141901} H11 26 1
1 {} {0.38476823472 0.556021809364 0.286213135463} H12 27 1
1 {} {0.371022162381 0.595723610789 0.439318778336} H13 28 1
1 {} {0.483093383723 0.434741692072 0.418544591099} H14 29 1
1 {} {0.458228592532 0.434121131443 0.264731563846} H15 30 1
1 {} {0.352867635491 0.366957167932 0.465209540306} H16 31 1
1 {} {0.425257413923 0.385348240405 0.541696852805} H17 32 1
1 {} {0.324745089977 0.474459251417 0.577968802064} H18 33 1
1 {} {0.372425506266 0.488472807144 0.632809216225} H19 34 1
1 {} {0.486520514679 0.564151781626 0.319621814306} H20 35 1
1 {} {0.429017409841 0.585631962606 0.382894537704} H21 36 1
6 {} {0.646652342823 0.644826939242 0.46896855875} C4 37 1
14 {} {0.608616276197 0.582381481655 0.433796388552} Si6 38 1
14 {} {0.634217804723 0.729726227581 0.42259476103} Si7 39 1
8 {} {0.588598969827 0.588370661185 0.32848569505} O5 40 1
8 {} {0.61975744922 0.502249971494 0.444171682306} O6 41 1
6 {} {0.560159924322 0.588321279876 0.512648131726} C5 42 1
6 {} {0.584466339879 0.777266757021 0.46839626613} C6 43 1
8 {} {0.628050837057 0.716923200214 0.312864146688} O7 44 1
8 {} {0.680542433263 0.774068418207 0.4369872031} O8 45 1
14 {} {0.625884092713 0.423413820761 0.417567737142} Si8 46 1
7 {} {0.579610794703 0.372399984367 0.435641535698} N4 47 1
14 {} {0.560291159362 0.322702660369 0.347345668994} Si9 48 1
14 {} {0.555736803671 0.368231834653 0.543706673988} Si10 49 1
7 {} {0.591576883138 0.387025390634 0.628455154089} N5 50 1
7 {} {0.594918215157 0.260123339578 0.308905019206} N6 51 1
1 {} {0.633949983739 0.643019033452 0.539106217404} H22 52 1
1 {} {0.681732155368 0.630509651971 0.46046899374} H23 53 1
1 {} {0.601004474449 0.625334656072 0.292147623144} H24 54 1
1 {} {0.557883968934 0.590300339112 0.588486614316} H25 55 1
1 {} {0.56141341611 0.527721253112 0.489545480236} H26 56 1
1 {} {0.533061384005 0.620779764731 0.476305456683} H27 57 1
1 {} {0.583567333283 0.827906764982 0.438846198971} H28 58 1
1 {} {0.586314974632 0.783486527551 0.541309568554} H29 59 1
1 {} {0.552083129264 0.753846333489 0.4532053823} H30 60 1
1 {} {0.635143048205 0.754215877333 0.273814927676} H31 61 1
1 {} {0.680003618161 0.806489294527 0.485144674384} H32 62 1
1 {} {0.636472022373 0.41870867827 0.319486533824} H33 63 1
1 {} {0.664982906043 0.402876592211 0.4725175649} H34 64 1
1 {} {0.518351076022 0.290801281321 0.37980906222} H35 65 1
1 {} {0.551786309388 0.366112590399 0.267923140636} H36 66 1
1 {} {0.51949088304 0.418292729701 0.555741816627} H37 67 1
1 {} {0.537737985872 0.298891182731 0.553833649539} H38 68 1
1 {} {0.596716756346 0.43578180268 0.64455828486} H39 69 1
1 {} {0.618626484487 0.358410069324 0.643877197693} H40 70 1
1 {} {0.619479341212 0.271335425574 0.264788822077} H41 71 1
1 {} {0.604314838851 0.22210219958 0.349665095832} 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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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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end