./iterations/neb0_image07_iter19.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 {} {0.218366261713 0.526297817782 0.331321386751} C1 1 1
14 {} {0.272299651681 0.489331035929 0.289589696909} Si1 2 1
14 {} {0.171685297733 0.534757894477 0.250324956864} Si2 3 1
8 {} {0.2848521585 0.52222327743 0.191641925989} O1 4 1
8 {} {0.312206437672 0.509726499314 0.360409994706} O2 5 1
6 {} {0.270354737984 0.396132226674 0.282548335169} C2 6 1
6 {} {0.140147978011 0.45505558537 0.232619284272} C3 7 1
8 {} {0.196179889862 0.560780546554 0.156103778164} O3 8 1
8 {} {0.136320861887 0.595804765195 0.277433277057} O4 9 1
14 {} {0.363694984083 0.538658401758 0.365403165845} Si3 10 1
7 {} {0.397698431327 0.475133083905 0.407657117632} N1 11 1
14 {} {0.451491355351 0.47285848813 0.363837542267} Si4 12 1
14 {} {0.377957311865 0.421139935654 0.490415959056} Si5 13 1
7 {} {0.348916027704 0.459123016561 0.575689414354} N2 14 1
7 {} {0.469153631312 0.555119770707 0.363701140671} N3 15 1
1 {} {0.206769269384 0.497660911148 0.389802466032} H1 16 1
1 {} {0.226254117096 0.577129498624 0.355489624098} H2 17 1
1 {} {0.259397730313 0.542493732439 0.160931003247} H3 18 1
1 {} {0.265190339345 0.373080026012 0.348324592968} H4 19 1
1 {} {0.302063354086 0.377038672357 0.25580511232} H5 20 1
1 {} {0.243578351733 0.379031392048 0.237855578011} H6 21 1
1 {} {0.113636567964 0.461266749859 0.18256981845} H7 22 1
1 {} {0.1246051502 0.437337908351 0.29481433571} H8 23 1
1 {} {0.162546736804 0.41523855832 0.209025209374} H9 24 1
1 {} {0.177650116213 0.583725716039 0.112859395963} H10 25 1
1 {} {0.10793645555 0.583448598854 0.303435454657} H11 26 1
1 {} {0.380102096892 0.558447110504 0.275740345546} H12 27 1
1 {} {0.362696264922 0.597255650475 0.426630286094} H13 28 1
1 {} {0.476946825095 0.422824790218 0.418168282549} H14 29 1
1 {} {0.454945075921 0.455176654935 0.26756589192} H15 30 1
1 {} {0.346680865282 0.372217819183 0.449790868291} H16 31 1
1 {} {0.417613012 0.387172799461 0.52913167603} H17 32 1
1 {} {0.3173098237 0.475696811453 0.564426708859} H18 33 1
1 {} {0.364983043365 0.489636474587 0.619501759267} H19 34 1
1 {} {0.496438079547 0.56773685149 0.325779553083} H20 35 1
1 {} {0.473982953265 0.576653998895 0.424369485664} H21 36 1
6 {} {0.642693291519 0.640024795357 0.48124244605} C4 37 1
14 {} {0.604168127863 0.576441973107 0.434357879636} Si6 38 1
14 {} {0.639504298544 0.726302986454 0.436330552135} Si7 39 1
8 {} {0.599348749527 0.584334522325 0.32498204611} O5 40 1
8 {} {0.622262654841 0.500813964877 0.4575996499} O6 41 1
6 {} {0.54878262177 0.583582608694 0.488620626987} C5 42 1
6 {} {0.59189500368 0.776627290577 0.481221872273} C6 43 1
8 {} {0.635124380716 0.715367313985 0.325964346023} O7 44 1
8 {} {0.687064643442 0.767671844139 0.452052931807} O8 45 1
14 {} {0.632712230008 0.422960960914 0.429882248268} Si8 46 1
7 {} {0.587288887212 0.370792738457 0.447673456784} N4 47 1
14 {} {0.567804664873 0.321697271424 0.359424982087} Si9 48 1
14 {} {0.562700373975 0.367527380884 0.554733231751} Si10 49 1
7 {} {0.598056432548 0.386358385065 0.640943427741} N5 50 1
7 {} {0.6026822663 0.258769286725 0.321771262898} N6 51 1
1 {} {0.637717930547 0.640996342233 0.554081200513} H22 52 1
1 {} {0.676499276214 0.621114951799 0.46890338718} H23 53 1
1 {} {0.612141303968 0.62604790836 0.302164323004} H24 54 1
1 {} {0.547090748488 0.573046082887 0.560510903294} H25 55 1
1 {} {0.530485221767 0.542560441153 0.457073604876} H26 56 1
1 {} {0.531987773075 0.631031126236 0.473096756834} H27 57 1
1 {} {0.59113524288 0.827054783885 0.451772841119} H28 58 1
1 {} {0.593928331256 0.782198219133 0.554166414853} H29 59 1
1 {} {0.559811302346 0.752565589795 0.466027010097} H30 60 1
1 {} {0.643168393255 0.752764974711 0.28802349304} H31 61 1
1 {} {0.6874271619 0.802672136641 0.496754112999} H32 62 1
1 {} {0.644154887582 0.41810888723 0.333131457345} H33 63 1
1 {} {0.671853125154 0.402848285005 0.484652070085} H34 64 1
1 {} {0.526084494418 0.289762774033 0.392322116533} H35 65 1
1 {} {0.559619128807 0.364480690493 0.280143195642} H36 66 1
1 {} {0.525469537511 0.417072237998 0.561360919439} H37 67 1
1 {} {0.545433631838 0.298090768838 0.566230910974} H38 68 1
1 {} {0.604365055297 0.434703695538 0.656351128347} H39 69 1
1 {} {0.624824056459 0.357351714483 0.654543947373} H40 70 1
1 {} {0.627430654039 0.270100051635 0.277685667837} H41 71 1
1 {} {0.612310726494 0.221044886673 0.363297280027} 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
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
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@data
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