iterations/neb0_image07_iter31.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_image07
@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 {} {0.218618337176 0.52627238097 0.331679172375} C1 1 1
14 {} {0.272429353735 0.489184432526 0.289744843453} Si1 2 1
14 {} {0.171946625171 0.53477610972 0.250833456398} Si2 3 1
8 {} {0.285082464273 0.521938205247 0.191735228781} O1 4 1
8 {} {0.312109173373 0.510073985431 0.361022042859} O2 5 1
6 {} {0.270618835389 0.395985948202 0.283096938321} C2 6 1
6 {} {0.140435022409 0.455043576231 0.233023347068} C3 7 1
8 {} {0.196379746032 0.560913757701 0.156564619211} O3 8 1
8 {} {0.136521699622 0.595714456867 0.27806929051} O4 9 1
14 {} {0.363661353558 0.538524584382 0.365653609326} Si3 10 1
7 {} {0.397722112095 0.474512362286 0.406801907055} N1 11 1
14 {} {0.450945997833 0.473142406424 0.361148396837} Si4 12 1
14 {} {0.378005438511 0.420793004775 0.491053913439} Si5 13 1
7 {} {0.349082596083 0.458956056846 0.576470154329} N2 14 1
7 {} {0.467128636766 0.556304602226 0.359818947505} N3 15 1
1 {} {0.207034949357 0.497666667171 0.390177231159} H1 16 1
1 {} {0.226550546307 0.577075947008 0.35583673349} H2 17 1
1 {} {0.259661658331 0.542442817391 0.161237935792} H3 18 1
1 {} {0.265431150434 0.372946130269 0.348881001413} H4 19 1
1 {} {0.302334512523 0.376978292795 0.25629082586} H5 20 1
1 {} {0.243842530115 0.379010647036 0.238302190094} H6 21 1
1 {} {0.11390028643 0.461247103854 0.18297737912} H7 22 1
1 {} {0.124876844499 0.437370675606 0.295244729643} H8 23 1
1 {} {0.162795556401 0.415140937901 0.209477676009} H9 24 1
1 {} {0.177861395036 0.583732679927 0.113311488695} H10 25 1
1 {} {0.108187055099 0.583218992796 0.303994435339} H11 26 1
1 {} {0.380106558351 0.558292212246 0.275810001672} H12 27 1
1 {} {0.36303438089 0.597344073688 0.427270982227} H13 28 1
1 {} {0.477156795107 0.424385962448 0.417185421707} H14 29 1
1 {} {0.454316330172 0.451917873052 0.265787419497} H15 30 1
1 {} {0.346602066775 0.371445472379 0.450543604953} H16 31 1
1 {} {0.417921376505 0.387027697189 0.529695173735} H17 32 1
1 {} {0.317507345557 0.47571106047 0.564988389013} H18 33 1
1 {} {0.365142418783 0.48967543177 0.620062796575} H19 34 1
1 {} {0.495269236214 0.566539036239 0.322812002471} H20 35 1
1 {} {0.469186282323 0.57798214586 0.421321467441} H21 36 1
6 {} {0.64412167459 0.640682364082 0.480955797264} C4 37 1
14 {} {0.604669758631 0.576880236636 0.4361888814} Si6 38 1
14 {} {0.639592371513 0.726835275618 0.435707745911} Si7 39 1
8 {} {0.598624730854 0.584747276916 0.326665084792} O5 40 1
8 {} {0.6229282215 0.500898983469 0.457119623403} O6 41 1
6 {} {0.549532090909 0.582956772675 0.491389169538} C5 42 1
6 {} {0.591646631103 0.776607880126 0.480772592179} C6 43 1
8 {} {0.634899041384 0.715436779871 0.325450701677} O7 44 1
8 {} {0.687005087428 0.768383512495 0.451233227068} O8 45 1
14 {} {0.632580829708 0.422806355346 0.429597057245} Si8 46 1
7 {} {0.587032456926 0.370879552626 0.4474758116} N4 47 1
14 {} {0.567565414595 0.321607707354 0.359069662867} Si9 48 1
14 {} {0.562398263932 0.367579301304 0.554201282951} Si10 49 1
7 {} {0.597922573876 0.386317066504 0.640608500523} N5 50 1
7 {} {0.602357926649 0.258811523298 0.32127054763} N6 51 1
1 {} {0.638003084116 0.641123371916 0.553475642732} H22 52 1
1 {} {0.678311658473 0.622315088097 0.469039262574} H23 53 1
1 {} {0.611404430212 0.625871891337 0.301916584361} H24 54 1
1 {} {0.549599898665 0.575731146696 0.564398030353} H25 55 1
1 {} {0.531923787925 0.540558172369 0.460304394648} H26 56 1
1 {} {0.53262311729 0.629869758673 0.474990151843} H27 57 1
1 {} {0.59091492136 0.827041507306 0.451326993728} H28 58 1
1 {} {0.593692739722 0.782266525663 0.553697311192} H29 59 1
1 {} {0.559524805985 0.752611301807 0.4656031252} H30 60 1
1 {} {0.64286823055 0.752792529819 0.287327918832} H31 61 1
1 {} {0.687193030529 0.803055661734 0.496428237077} H32 62 1
1 {} {0.643915334691 0.418059943425 0.332507088537} H33 63 1
1 {} {0.671759667494 0.402667382902 0.484365671669} H34 64 1
1 {} {0.52576268928 0.289683448202 0.391985970511} H35 65 1
1 {} {0.559346418479 0.364696747438 0.279414758822} H36 66 1
1 {} {0.525392072013 0.416938656762 0.561453008924} H37 67 1
1 {} {0.545197241609 0.298063720124 0.565800357784} H38 68 1
1 {} {0.604074337335 0.434987577148 0.656092488244} H39 69 1
1 {} {0.624814275378 0.35717870511 0.654305382931} H40 70 1
1 {} {0.627075512266 0.270004556982 0.277303634123} H41 71 1
1 {} {0.611996854158 0.221066939875 0.362441650003} 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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end