iterations/neb0_image09_iter10.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_image09
@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 {} {0.223879310165 0.525287014005 0.340288982063} C1 1 1
14 {} {0.277854076313 0.488317802757 0.298537030628} Si1 2 1
14 {} {0.17720778342 0.533744247335 0.259276620795} Si2 3 1
8 {} {0.290417831082 0.521316916762 0.200675054847} O1 4 1
8 {} {0.317837202838 0.508758399171 0.369529972823} O2 5 1
6 {} {0.275880513895 0.395114885661 0.291464002141} C2 6 1
6 {} {0.14565696716 0.454024226396 0.241547871934} C3 7 1
8 {} {0.201720378935 0.559712813566 0.165107774238} O3 8 1
8 {} {0.141862508365 0.59479101789 0.286251439677} O4 9 1
14 {} {0.369328830524 0.537368353837 0.374360383839} Si3 10 1
7 {} {0.403449037664 0.474301281861 0.417089074914} N1 11 1
14 {} {0.45498420023 0.468593299814 0.370929789345} Si4 12 1
14 {} {0.383526437385 0.420367664998 0.499312517435} Si5 13 1
7 {} {0.354584084487 0.458140741797 0.584192208176} N2 14 1
7 {} {0.46908893867 0.556530738412 0.364747762976} N3 15 1
1 {} {0.21230206639 0.496639281793 0.398761591602} H1 16 1
1 {} {0.231758442131 0.576091121336 0.364470768589} H2 17 1
1 {} {0.264895510634 0.541481331224 0.16991435237} H3 18 1
1 {} {0.270725121997 0.372100308109 0.35728329486} H4 19 1
1 {} {0.307594156551 0.376037444312 0.264737160506} H5 20 1
1 {} {0.249100138851 0.377984687832 0.246797767071} H6 21 1
1 {} {0.119144147282 0.460234241617 0.191497857817} H7 22 1
1 {} {0.130134647036 0.436288869901 0.303770538876} H8 23 1
1 {} {0.168076721934 0.414223945328 0.21795879614} H9 24 1
1 {} {0.183194945856 0.582698469412 0.12181214766} H10 25 1
1 {} {0.113468196741 0.582484395787 0.312359476718} H11 26 1
1 {} {0.385552044408 0.557436295121 0.284719900222} H12 27 1
1 {} {0.368191647572 0.596222833408 0.435546256288} H13 28 1
1 {} {0.482264208051 0.422047941015 0.426853791867} H14 29 1
1 {} {0.460680575902 0.454412539344 0.277214022624} H15 30 1
1 {} {0.352174109221 0.371153828794 0.458860637698} H16 31 1
1 {} {0.423164479722 0.386075153948 0.538204154247} H17 32 1
1 {} {0.322910045953 0.474613406914 0.573472929149} H18 33 1
1 {} {0.370501150879 0.488548444206 0.628418392455} H19 34 1
1 {} {0.499943756452 0.566498816584 0.336288207803} H20 35 1
1 {} {0.47396405025 0.57598000181 0.425456204358} H21 36 1
6 {} {0.63710675427 0.640868064824 0.472085002963} C4 37 1
14 {} {0.599757302385 0.577702217016 0.426073466426} Si6 38 1
14 {} {0.634059544321 0.727109608822 0.427572766638} Si7 39 1
8 {} {0.593683523995 0.584980810828 0.316064694123} O5 40 1
8 {} {0.616418154509 0.502181255711 0.448419439016} O6 41 1
6 {} {0.547882202223 0.587459410095 0.484108381647} C5 42 1
6 {} {0.586361023634 0.77766765179 0.47221868657} C6 43 1
8 {} {0.629665545692 0.716313509463 0.316936065423} O7 44 1
8 {} {0.681478207632 0.768645233969 0.443141959517} O8 45 1
14 {} {0.627103937928 0.423915938786 0.42084019438} Si8 46 1
7 {} {0.581853067403 0.371956060978 0.439208922833} N4 47 1
14 {} {0.562361119814 0.322422504872 0.350531330843} Si9 48 1
14 {} {0.55709640309 0.368539127603 0.54538011375} Si10 49 1
7 {} {0.592397098891 0.387313157023 0.632071159426} N5 50 1
7 {} {0.597263409895 0.259975933968 0.313077847044} N6 51 1
1 {} {0.632094274361 0.641976884018 0.544967280189} H22 52 1
1 {} {0.670816593761 0.622069278117 0.459869241165} H23 53 1
1 {} {0.606663445142 0.627231641605 0.293216439095} H24 54 1
1 {} {0.541600449734 0.573584016725 0.554669853689} H25 55 1
1 {} {0.533132462975 0.542602801119 0.454563949895} H26 56 1
1 {} {0.527430322734 0.63113937819 0.464672311726} H27 57 1
1 {} {0.585588375494 0.828124679197 0.442796218366} H28 58 1
1 {} {0.588397703098 0.783180120863 0.54516651204} H29 59 1
1 {} {0.554270962403 0.753545042595 0.457063172287} H30 60 1
1 {} {0.637652763243 0.753854941702 0.279041993654} H31 61 1
1 {} {0.681888476596 0.803649416591 0.487789658385} H32 62 1
1 {} {0.638642686893 0.419060989653 0.324034549926} H33 63 1
1 {} {0.66630118221 0.403781957974 0.475671359286} H34 64 1
1 {} {0.520484899454 0.290689678921 0.383302641752} H35 65 1
1 {} {0.554049474176 0.365602448539 0.270976374614} H36 66 1
1 {} {0.520234071617 0.417935137318 0.55280101386} H37 67 1
1 {} {0.539884640518 0.299116764345 0.557283471083} H38 68 1
1 {} {0.598899259455 0.436034055126 0.647499081941} H39 69 1
1 {} {0.619556250756 0.358125490193 0.645794108099} H40 70 1
1 {} {0.621834968345 0.271079891585 0.26890538132} H41 71 1
1 {} {0.606749023061 0.222245112304 0.354284736763} 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}}}
@end
@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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@Columns Subset
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