iterations/neb0_image08_iter1.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_image08
@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 {} {0.22056608187 0.52585174122 0.334908169489} C1 1 1
14 {} {0.274507222353 0.488886633888 0.293057488655} Si1 2 1
14 {} {0.173859937149 0.534376929815 0.253938484928} Si2 3 1
8 {} {0.287131110712 0.522100614816 0.195318193821} O1 4 1
8 {} {0.314451023511 0.509153943963 0.364076923538} O2 5 1
6 {} {0.272531731941 0.395688417372 0.286047685133} C2 6 1
6 {} {0.142333355082 0.454649232239 0.236157243612} C3 7 1
8 {} {0.198363521624 0.560169728963 0.15963443168} O3 8 1
8 {} {0.13851469565 0.595545258197 0.280766893162} O4 9 1
14 {} {0.365950384516 0.53806401348 0.36912385633} Si3 10 1
7 {} {0.40069648557 0.475157047735 0.410759263535} N1 11 1
14 {} {0.455145037473 0.47363252419 0.369926869489} Si4 12 1
14 {} {0.380310731259 0.420970489184 0.493558590342} Si5 13 1
7 {} {0.351197581477 0.458804385001 0.578964984134} N2 14 1
7 {} {0.477117022825 0.553366853548 0.376112918768} N3 15 1
1 {} {0.208947363631 0.49725913917 0.393415729669} H1 16 1
1 {} {0.228379717388 0.576690596175 0.359110716808} H2 17 1
1 {} {0.261548358811 0.542086702064 0.164577040112} H3 18 1
1 {} {0.26737601333 0.372754988256 0.351935906266} H4 19 1
1 {} {0.304257580079 0.376716731914 0.259249844169} H5 20 1
1 {} {0.245755631664 0.378592492928 0.241334741842} H6 21 1
1 {} {0.115811020317 0.460810138303 0.186108843178} H7 22 1
1 {} {0.126800486306 0.436884071269 0.298327932566} H8 23 1
1 {} {0.16474100537 0.414850643751 0.212530967916} H9 24 1
1 {} {0.179885975179 0.583281637362 0.116393346547} H10 25 1
1 {} {0.110137640452 0.583167438419 0.306875253671} H11 26 1
1 {} {0.382348952629 0.558052662927 0.279189223546} H12 27 1
1 {} {0.364819115598 0.596950134341 0.430214987727} H13 28 1
1 {} {0.479155044503 0.421203143304 0.422543035855} H14 29 1
1 {} {0.457245015757 0.45630697179 0.273108017723} H15 30 1
1 {} {0.348825319294 0.37180092009 0.453300180416} H16 31 1
1 {} {0.419777977082 0.386736233189 0.532876108328} H17 32 1
1 {} {0.319574503893 0.475264078499 0.568031523686} H18 33 1
1 {} {0.367221711666 0.489168634806 0.622997819339} H19 34 1
1 {} {0.499975412516 0.568280697412 0.330051117856} H20 35 1
1 {} {0.482933576598 0.575490322567 0.436075320974} H21 36 1
6 {} {0.639630728843 0.639952526739 0.477797779865} C4 37 1
14 {} {0.60013835656 0.576111344321 0.429862546185} Si6 38 1
14 {} {0.637262706312 0.726588299748 0.432929155355} Si7 39 1
8 {} {0.597872532843 0.584390366232 0.320216111888} O5 40 1
8 {} {0.619823593642 0.501352226976 0.454133198559} O6 41 1
6 {} {0.543038210294 0.582256055505 0.47889016075} C5 42 1
6 {} {0.589688197605 0.777039590864 0.477644616799} C6 43 1
8 {} {0.632942431458 0.7158564784 0.322478335691} O7 44 1
8 {} {0.684909679654 0.767945438219 0.448606235221} O8 45 1
14 {} {0.630450711782 0.423494931913 0.426242434415} Si8 46 1
7 {} {0.585114381793 0.371298378822 0.444357167558} N4 47 1
14 {} {0.565557749273 0.322103679957 0.355850144305} Si9 48 1
14 {} {0.560461098562 0.368007288936 0.550884354542} Si10 49 1
7 {} {0.595654393841 0.386756986197 0.6378126576} N5 50 1
7 {} {0.600609023229 0.25940698729 0.318589344897} N6 51 1
1 {} {0.635491051827 0.641492455736 0.550873091804} H22 52 1
1 {} {0.673691459076 0.621127107112 0.465337299684} H23 53 1
1 {} {0.610171766031 0.626752696192 0.298413609886} H24 54 1
1 {} {0.543218951483 0.572280729907 0.551037131487} H25 55 1
1 {} {0.520957472405 0.545310296934 0.447113708771} H26 56 1
1 {} {0.528617424572 0.632229817947 0.46807357898} H27 57 1
1 {} {0.588942322882 0.827478647756 0.44827281189} H28 58 1
1 {} {0.591752989788 0.782564355455 0.550575215471} H29 59 1
1 {} {0.557626538485 0.752872063891 0.462444030361} H30 60 1
1 {} {0.640994334877 0.753231286033 0.284525207863} H31 61 1
1 {} {0.685238575967 0.802995703449 0.493222468444} H32 62 1
1 {} {0.641996720836 0.418428439724 0.329511318387} H33 63 1
1 {} {0.669627669005 0.403108795046 0.481026332025} H34 64 1
1 {} {0.523788362398 0.290067149391 0.388741092918} H35 65 1
1 {} {0.557401915573 0.364952436269 0.276273294227} H36 66 1
1 {} {0.523272077085 0.417397510383 0.557042882672} H37 67 1
1 {} {0.543238299471 0.298605715836 0.562569519593} H38 68 1
1 {} {0.602240511491 0.43534836958 0.652776074651} H39 69 1
1 {} {0.622668138413 0.357648116329 0.650902491378} H40 70 1
1 {} {0.625228810641 0.270456047554 0.274342449687} H41 71 1
1 {} {0.610165324581 0.221628438615 0.359840619196} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end