iterations/neb0_image06_iter47.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_image06
@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 {} {0.217130106217 0.526526268593 0.328766975194} C1 1 1
14 {} {0.270805809286 0.489178390374 0.287051608845} Si1 2 1
14 {} {0.170509451744 0.534889265321 0.248162504981} Si2 3 1
8 {} {0.283333807857 0.520098042378 0.187896382993} O1 4 1
8 {} {0.309867372966 0.511758637189 0.358527089425} O2 5 1
6 {} {0.269299008464 0.395935474153 0.281413631479} C2 6 1
6 {} {0.138991997628 0.4551921775 0.230287983878} C3 7 1
8 {} {0.19505472498 0.56203693176 0.154905977007} O3 8 1
8 {} {0.135056052791 0.594995802036 0.276689650412} O4 9 1
14 {} {0.361716291772 0.539313834419 0.363046256274} Si3 10 1
7 {} {0.394600883057 0.473473363109 0.402843157457} N1 11 1
14 {} {0.445176268311 0.471420299406 0.348143539945} Si4 12 1
14 {} {0.376136224283 0.420766560854 0.489331262347} Si5 13 1
7 {} {0.347135156042 0.4590235823 0.575136237161} N2 14 1
7 {} {0.45289632102 0.561182239271 0.332061111981} N3 15 1
1 {} {0.205697906068 0.498055967424 0.387449287929} H1 16 1
1 {} {0.2253575361 0.577331453197 0.352502172057} H2 17 1
1 {} {0.258295598621 0.542707186345 0.158215298896} H3 18 1
1 {} {0.263984342532 0.372643319967 0.346965404986} H4 19 1
1 {} {0.300954466039 0.376712934563 0.254601059921} H5 20 1
1 {} {0.242489181699 0.379421579265 0.236500153562} H6 21 1
1 {} {0.112399460174 0.461756552548 0.180481132675} H7 22 1
1 {} {0.12333445308 0.438000151974 0.292677672095} H8 23 1
1 {} {0.161006410572 0.414814795098 0.206952794392} H9 24 1
1 {} {0.17615487791 0.584295895262 0.111143257928} H10 25 1
1 {} {0.106457052168 0.58214549683 0.302676309968} H11 26 1
1 {} {0.378079319682 0.558769947192 0.273541763648} H12 27 1
1 {} {0.361781570549 0.597704167771 0.425532034613} H13 28 1
1 {} {0.475748077564 0.430304658026 0.410083390381} H14 29 1
1 {} {0.450410274984 0.44296205424 0.256772702247} H15 30 1
1 {} {0.344699601624 0.370569267576 0.44939483222} H16 31 1
1 {} {0.416552017866 0.387348612874 0.527317273077} H17 32 1
1 {} {0.315994940035 0.476015868893 0.562877839693} H18 33 1
1 {} {0.363135560034 0.490408918719 0.617933739234} H19 34 1
1 {} {0.488724059828 0.562470771636 0.315314504894} H20 35 1
1 {} {0.447820042687 0.582365288292 0.39687825007} H21 36 1
6 {} {0.649840973963 0.641712926126 0.483319872016} C4 37 1
14 {} {0.61016634529 0.578149456369 0.444000383595} Si6 38 1
14 {} {0.64190328811 0.727270316337 0.437294356445} Si7 39 1
8 {} {0.597418948061 0.585904333971 0.33523063816} O5 40 1
8 {} {0.627186471379 0.500841615791 0.459323463578} O6 41 1
6 {} {0.559052133438 0.583438371521 0.510435951169} C5 42 1
6 {} {0.593114441688 0.776233116046 0.482396702312} C6 43 1
8 {} {0.63794591842 0.71473683609 0.327014933175} O7 44 1
8 {} {0.688628169283 0.77058195513 0.453145860983} O8 45 1
14 {} {0.634470131084 0.421980425664 0.432290781801} Si8 46 1
7 {} {0.588475420626 0.370914374892 0.450281176786} N4 47 1
14 {} {0.569110720215 0.321204576895 0.361723275666} Si9 48 1
14 {} {0.56359458332 0.367256533792 0.556814331898} Si10 49 1
7 {} {0.599416234834 0.386063127382 0.642346148352} N5 50 1
7 {} {0.603501266163 0.258468037773 0.322846606955} N6 51 1
1 {} {0.641098467411 0.641333785095 0.555214351159} H22 52 1
1 {} {0.684615191244 0.625769670006 0.472801803566} H23 53 1
1 {} {0.611587172109 0.624438305301 0.30530243881} H24 54 1
1 {} {0.559484478413 0.582574758683 0.584142469573} H25 55 1
1 {} {0.548179554887 0.533250572216 0.483214796677} H26 56 1
1 {} {0.537688842441 0.625621792514 0.484936556223} H27 57 1
1 {} {0.592285082136 0.826815432142 0.453155175691} H28 58 1
1 {} {0.595292155257 0.782094689149 0.555413180449} H29 59 1
1 {} {0.560691422309 0.752679188583 0.46787112507} H30 60 1
1 {} {0.644439884088 0.752432589165 0.288656336997} H31 61 1
1 {} {0.688536993623 0.803820837034 0.499192115397} H32 62 1
1 {} {0.645270768537 0.41764882999 0.334605994513} H33 63 1
1 {} {0.673746841735 0.401985654612 0.487040542932} H34 64 1
1 {} {0.5271744928 0.289550956739 0.394671488935} H35 65 1
1 {} {0.560804093791 0.364739004037 0.2819689374} H36 66 1
1 {} {0.526733748873 0.41625128627 0.56606474842} H37 67 1
1 {} {0.546633649901 0.297420531797 0.568463916069} H38 68 1
1 {} {0.60515566024 0.435019601097 0.659026838226} H39 69 1
1 {} {0.626611376495 0.356655847612 0.657321124164} H40 70 1
1 {} {0.628064920237 0.269586666234 0.279033971371} H41 71 1
1 {} {0.612971854094 0.220261281783 0.363171175961} 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}}}
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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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