iterations/neb0_image05_iter43.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 {} {0.213849032251 0.527283721354 0.32333035269} C1 1 1
14 {} {0.267563437139 0.489870951188 0.282086322579} Si1 2 1
14 {} {0.167213159902 0.535295774679 0.242538748819} Si2 3 1
8 {} {0.280027828881 0.521294299726 0.183189922111} O1 4 1
8 {} {0.307269450367 0.511075807032 0.353083648202} O2 5 1
6 {} {0.265647640351 0.396714434127 0.275391597074} C2 6 1
6 {} {0.135606142327 0.455666292205 0.225072332752} C3 7 1
8 {} {0.191340967838 0.561974196333 0.148492930136} O3 8 1
8 {} {0.131791021413 0.595658615341 0.271025146275} O4 9 1
14 {} {0.358775756548 0.539614872837 0.358350512688} Si3 10 1
7 {} {0.392448112112 0.47548317569 0.399318241094} N1 11 1
14 {} {0.444713865583 0.472645812676 0.350692234149} Si4 12 1
14 {} {0.373149360199 0.421799710837 0.483380456186} Si5 13 1
7 {} {0.344004833017 0.459712183945 0.568666101978} N2 14 1
7 {} {0.458227617315 0.558175397381 0.344068078952} N3 15 1
1 {} {0.202262010884 0.498652491591 0.381773746543} H1 16 1
1 {} {0.221958646312 0.578094635479 0.347201365679} H2 17 1
1 {} {0.255125238732 0.543234572251 0.152845218864} H3 18 1
1 {} {0.260391636525 0.373254909806 0.340793514672} H4 19 1
1 {} {0.29729109775 0.377337280749 0.24876899126} H5 20 1
1 {} {0.238847909648 0.379999626149 0.230530825638} H6 21 1
1 {} {0.109105288695 0.46240682103 0.175055822792} H7 22 1
1 {} {0.119936714272 0.438371590553 0.287427381269} H8 23 1
1 {} {0.157765814217 0.415524435195 0.201532976411} H9 24 1
1 {} {0.172522735205 0.584909847862 0.105431046082} H10 25 1
1 {} {0.103309099163 0.583247125258 0.296725830048} H11 26 1
1 {} {0.375132786416 0.559367009307 0.26893546392} H12 27 1
1 {} {0.358044975616 0.598110409463 0.419594883224} H13 28 1
1 {} {0.472356311497 0.42637551868 0.40823209555} H14 29 1
1 {} {0.449067047699 0.451064914306 0.256736938374} H15 30 1
1 {} {0.34188343948 0.372482876926 0.442593061756} H16 31 1
1 {} {0.413103903993 0.387861553781 0.521333610404} H17 32 1
1 {} {0.312617384522 0.476527284968 0.556899760761} H18 33 1
1 {} {0.359983043313 0.490838084755 0.611913091151} H19 34 1
1 {} {0.490542091038 0.565754900602 0.315108312105} H20 35 1
1 {} {0.460472674961 0.579153558343 0.40608488281} H21 36 1
6 {} {0.649546931673 0.640204319363 0.488509842195} C4 37 1
14 {} {0.610520760471 0.57667813281 0.445614843611} Si6 38 1
14 {} {0.644648341317 0.726221425105 0.443315850426} Si7 39 1
8 {} {0.601837171893 0.584569361457 0.336255242844} O5 40 1
8 {} {0.628205428343 0.50037976093 0.465305239738} O6 41 1
6 {} {0.557211156296 0.583321835272 0.505334875482} C5 42 1
6 {} {0.596674541892 0.776062137657 0.488660038593} C6 43 1
8 {} {0.639867151044 0.714675167663 0.333046537342} O7 44 1
8 {} {0.692072119113 0.768030400754 0.4586797565} O8 45 1
14 {} {0.637545091916 0.422262795696 0.437954159687} Si8 46 1
7 {} {0.592060664995 0.37004748048 0.455273142002} N4 47 1
14 {} {0.572681710657 0.320694195433 0.367442580325} Si9 48 1
14 {} {0.566770469075 0.366666072737 0.5610548234} Si10 49 1
7 {} {0.60299418265 0.385563963006 0.64753442856} N5 50 1
7 {} {0.606724543874 0.257710659854 0.328164419684} N6 51 1
1 {} {0.643401110658 0.640476714268 0.561017499883} H22 52 1
1 {} {0.683685785818 0.622472545287 0.476575920764} H23 53 1
1 {} {0.615983100517 0.624546108635 0.310214402074} H24 54 1
1 {} {0.555682761927 0.576170644466 0.577932488866} H25 55 1
1 {} {0.542214192314 0.538095199171 0.474420157749} H26 56 1
1 {} {0.538430256409 0.628482591224 0.485050658551} H27 57 1
1 {} {0.595772493942 0.826443933471 0.459003906695} H28 58 1
1 {} {0.598647097178 0.781708457039 0.561641788787} H29 59 1
1 {} {0.564523334957 0.752085874869 0.473581484412} H30 60 1
1 {} {0.647882087618 0.751783838408 0.294660182089} H31 61 1
1 {} {0.692265823087 0.802276531434 0.503969741305} H32 62 1
1 {} {0.648799650391 0.417529736233 0.340466202056} H33 63 1
1 {} {0.676807008539 0.402275905029 0.492569843254} H34 64 1
1 {} {0.530679324382 0.289313538339 0.400205343928} H35 65 1
1 {} {0.564229210375 0.363945309282 0.287764856647} H36 66 1
1 {} {0.529763444064 0.415722075674 0.570201377883} H37 67 1
1 {} {0.550259575294 0.296681073403 0.573820889354} H38 68 1
1 {} {0.608636784321 0.434097832209 0.663906617383} H39 69 1
1 {} {0.629498345242 0.356437703257 0.662378384998} H40 70 1
1 {} {0.631509277914 0.269169158901 0.284696927916} H41 71 1
1 {} {0.616298814704 0.219665766999 0.369378334523} 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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Atom2 reference AsymmetricAtom
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@end
@data
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