iterations/neb0_image05_iter55.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_image05
@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 {} {0.214483301066 0.527073132065 0.323854518283} C1 1 1
14 {} {0.268445391289 0.489590329865 0.283280280302} Si1 2 1
14 {} {0.167856784494 0.535030346735 0.243612549279} Si2 3 1
8 {} {0.28068086475 0.519688902004 0.183473522776} O1 4 1
8 {} {0.306639646877 0.511649305221 0.354263664528} O2 5 1
6 {} {0.266217302522 0.396221868994 0.276833600203} C2 6 1
6 {} {0.13628332148 0.455385034009 0.225918218247} C3 7 1
8 {} {0.191744848449 0.56232211603 0.149267186629} O3 8 1
8 {} {0.132204886331 0.595295473934 0.273168918256} O4 9 1
14 {} {0.3587337295 0.539686639794 0.358449213378} Si3 10 1
7 {} {0.391758380124 0.474003520032 0.398581510849} N1 11 1
14 {} {0.443837404985 0.472216430654 0.347422087982} Si4 12 1
14 {} {0.373449276096 0.421175211163 0.482948070044} Si5 13 1
7 {} {0.344790397849 0.459414763832 0.569429720644} N2 14 1
7 {} {0.45442288215 0.557850470161 0.334759952719} N3 15 1
1 {} {0.203054781533 0.498853128632 0.382583473328} H1 16 1
1 {} {0.22280588185 0.577852758371 0.347505065576} H2 17 1
1 {} {0.255969033973 0.542815325001 0.153507393014} H3 18 1
1 {} {0.260799599223 0.372658485416 0.342289868407} H4 19 1
1 {} {0.297887615314 0.376752141213 0.24999821891} H5 20 1
1 {} {0.239486914019 0.379785983506 0.231750525897} H6 21 1
1 {} {0.109876692341 0.46223932358 0.176103763515} H7 22 1
1 {} {0.120649860474 0.438459180595 0.288254358396} H8 23 1
1 {} {0.158190204238 0.414965907841 0.202597685979} H9 24 1
1 {} {0.172856086789 0.584988884587 0.10677690709} H10 25 1
1 {} {0.103968054692 0.581943404972 0.298505493307} H11 26 1
1 {} {0.374751471134 0.559258444015 0.269638963951} H12 27 1
1 {} {0.35878996561 0.597718347387 0.42135732676} H13 28 1
1 {} {0.473151618571 0.430876851358 0.404672807729} H14 29 1
1 {} {0.446990034079 0.443471285291 0.253591824967} H15 30 1
1 {} {0.34217993627 0.371343901667 0.445272284754} H16 31 1
1 {} {0.413578260338 0.387834333284 0.52242227385} H17 32 1
1 {} {0.313077847037 0.476275170271 0.557988494207} H18 33 1
1 {} {0.36035653442 0.490804144206 0.612878205141} H19 34 1
1 {} {0.487981244697 0.564308612715 0.31263676777} H20 35 1
1 {} {0.450672131367 0.582671254415 0.392607799493} H21 36 1
6 {} {0.652142448088 0.64084770907 0.487564729149} C4 37 1
14 {} {0.611999498972 0.577901774862 0.447095980314} Si6 38 1
14 {} {0.64500744378 0.727116741712 0.442116476725} Si7 39 1
8 {} {0.599401807844 0.586042028097 0.340413894175} O5 40 1
8 {} {0.63008977658 0.500624761726 0.465265674847} O6 41 1
6 {} {0.559907302518 0.581632629998 0.512368941001} C5 42 1
6 {} {0.596434537767 0.776022953173 0.487186968352} C6 43 1
8 {} {0.639620420676 0.715201705057 0.331855010264} O7 44 1
8 {} {0.691821674867 0.770535981484 0.455763633198} O8 45 1
14 {} {0.637487911308 0.422092744928 0.435825561013} Si8 46 1
7 {} {0.591812360647 0.371802085174 0.455978338633} N4 47 1
14 {} {0.571239903926 0.320934133903 0.363738566159} Si9 48 1
14 {} {0.566535341371 0.365477976884 0.559889103613} Si10 49 1
7 {} {0.603094042552 0.386364699906 0.647707777873} N5 50 1
7 {} {0.60527837634 0.258163007476 0.327341984372} N6 51 1
1 {} {0.645656870153 0.641980803981 0.560322745646} H22 52 1
1 {} {0.687108792023 0.626195598429 0.477162468757} H23 53 1
1 {} {0.613739318941 0.623737529551 0.311037756612} H24 54 1
1 {} {0.561115761499 0.581170805278 0.585392331162} H25 55 1
1 {} {0.544789841975 0.534663327648 0.487887548697} H26 56 1
1 {} {0.538712910605 0.625787619011 0.489341406974} H27 57 1
1 {} {0.595248595837 0.826608907033 0.457832046044} H28 58 1
1 {} {0.5982488138 0.782110845018 0.560208849185} H29 59 1
1 {} {0.564113869145 0.752196881358 0.472355910666} H30 60 1
1 {} {0.647248407861 0.751995268931 0.292428322693} H31 61 1
1 {} {0.692023440375 0.803875979131 0.503283580692} H32 62 1
1 {} {0.648151686898 0.417488214115 0.340484505044} H33 63 1
1 {} {0.676612241295 0.401469432164 0.491826955278} H34 64 1
1 {} {0.529993744418 0.289551179275 0.399554088428} H35 65 1
1 {} {0.56358945029 0.364088882037 0.287081219441} H36 66 1
1 {} {0.528884042163 0.41540368464 0.569465653581} H37 67 1
1 {} {0.549824474337 0.297044201317 0.572255370407} H38 68 1
1 {} {0.607647675857 0.433619522849 0.662896219939} H39 69 1
1 {} {0.628560561848 0.356980906887 0.661071591679} H40 70 1
1 {} {0.630755906082 0.26917367935 0.282473907143} H41 71 1
1 {} {0.615156333608 0.218918286463 0.367130568237} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end