iterations/neb0_image06_iter63.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 {} {0.217762561709 0.526263149779 0.329882624481} C1 1 1
14 {} {0.271069802674 0.488818975891 0.288165676152} Si1 2 1
14 {} {0.171114185463 0.53496089082 0.249669665562} Si2 3 1
8 {} {0.283926676879 0.518864867831 0.188784866992} O1 4 1
8 {} {0.308783395767 0.513214798692 0.361633286059} O2 5 1
6 {} {0.270231452742 0.395658049494 0.283279080392} C2 6 1
6 {} {0.139919378916 0.455031084777 0.231523728082} C3 7 1
8 {} {0.195700920473 0.562348019777 0.156386381363} O3 8 1
8 {} {0.135533275731 0.594927605337 0.278712032959} O4 9 1
14 {} {0.360488443449 0.53803712755 0.363508225198} Si3 10 1
7 {} {0.393565712867 0.471713990739 0.39985766925} N1 11 1
14 {} {0.443982208043 0.470713988761 0.345411392983} Si4 12 1
14 {} {0.376447873421 0.420121017463 0.488880432503} Si5 13 1
7 {} {0.348425319919 0.45898495593 0.574732685617} N2 14 1
7 {} {0.452387449363 0.555257277736 0.329442083628} N3 15 1
1 {} {0.206680796065 0.498039191796 0.38896167847} H1 16 1
1 {} {0.226386317109 0.576899643264 0.353450549541} H2 17 1
1 {} {0.259302161689 0.542199252878 0.159341578159} H3 18 1
1 {} {0.264878822582 0.372433439413 0.348904658286} H4 19 1
1 {} {0.301887257282 0.376408403479 0.256451337821} H5 20 1
1 {} {0.24351033166 0.378715905621 0.238190194293} H6 21 1
1 {} {0.113348379867 0.461554935703 0.181686190651} H7 22 1
1 {} {0.124297499304 0.438064538837 0.294043783115} H8 23 1
1 {} {0.161844308102 0.414504042795 0.208290905049} H9 24 1
1 {} {0.176897533015 0.584481570417 0.112491771406} H10 25 1
1 {} {0.107271033679 0.581008346163 0.304803684752} H11 26 1
1 {} {0.376309059153 0.558497915296 0.273681398164} H12 27 1
1 {} {0.363119691256 0.59630339357 0.426412774771} H13 28 1
1 {} {0.477163605774 0.437646850733 0.404385759339} H14 29 1
1 {} {0.44702804522 0.434806043323 0.25727774034} H15 30 1
1 {} {0.345075460235 0.368812436603 0.454080571538} H16 31 1
1 {} {0.416781783367 0.387934949758 0.528214808198} H17 32 1
1 {} {0.316891966513 0.475519367892 0.564731382151} H18 33 1
1 {} {0.364003157745 0.489742357328 0.618917978593} H19 34 1
1 {} {0.484737766219 0.567408707385 0.314542193477} H20 35 1
1 {} {0.440643282229 0.585945477937 0.374728849559} H21 36 1
6 {} {0.652426429419 0.642356337821 0.482301983608} C4 37 1
14 {} {0.611269740248 0.577312306845 0.444900419425} Si6 38 1
14 {} {0.642775411316 0.728053370711 0.435836331489} Si7 39 1
8 {} {0.595009604419 0.58709720089 0.339226166895} O5 40 1
8 {} {0.630251626254 0.501205461804 0.458750007999} O6 41 1
6 {} {0.560601798797 0.581172351431 0.514965150143} C5 42 1
6 {} {0.592917396548 0.775563503981 0.48030084564} C6 43 1
8 {} {0.637803973718 0.715547928823 0.325703281188} O7 44 1
8 {} {0.688066145449 0.775146227952 0.449651988659} O8 45 1
14 {} {0.634610222958 0.422274982573 0.430918703642} Si8 46 1
7 {} {0.587872505581 0.372402371506 0.448946394772} N4 47 1
14 {} {0.568038364238 0.321923519502 0.360545689631} Si9 48 1
14 {} {0.562956468558 0.36717919091 0.554804461144} Si10 49 1
7 {} {0.598903649279 0.385967278515 0.642838258519} N5 50 1
7 {} {0.602507306213 0.259300732805 0.321829538462} N6 51 1
1 {} {0.645535593864 0.643951579229 0.554674851172} H22 52 1
1 {} {0.6882019013 0.63113119618 0.474893468702} H23 53 1
1 {} {0.608850887623 0.62399893659 0.306684572661} H24 54 1
1 {} {0.56623046772 0.587666923966 0.585782294143} H25 55 1
1 {} {0.545191353162 0.531674482512 0.502349938047} H26 56 1
1 {} {0.537464340106 0.619120959587 0.490651751721} H27 57 1
1 {} {0.591669979566 0.826196365958 0.451189512467} H28 58 1
1 {} {0.594710459487 0.78199250284 0.553100653239} H29 59 1
1 {} {0.560429771773 0.752211392643 0.465744500121} H30 60 1
1 {} {0.643465739622 0.752789363147 0.285987429265} H31 61 1
1 {} {0.687944472458 0.806144558619 0.4984805556} H32 62 1
1 {} {0.644458828801 0.4165486142 0.333270089956} H33 63 1
1 {} {0.673324948887 0.399377089686 0.485009066329} H34 64 1
1 {} {0.526221888189 0.289653930834 0.393148717413} H35 65 1
1 {} {0.559760718078 0.365077603341 0.280300164503} H36 66 1
1 {} {0.526053031811 0.415892768461 0.564791256566} H37 67 1
1 {} {0.54598186095 0.297474798763 0.566710672609} H38 68 1
1 {} {0.604399488045 0.434719889254 0.658152367084} H39 69 1
1 {} {0.626051977869 0.357492895883 0.656114390648} H40 70 1
1 {} {0.626797066363 0.269810975754 0.276850740003} H41 71 1
1 {} {0.611525609114 0.220030897458 0.360941846426} 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end