iterations/neb0_image09_iter28.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 {} {0.22411806636 0.525233571933 0.340641938081} C1 1 1
14 {} {0.277951929863 0.48822955076 0.298777516787} Si1 2 1
14 {} {0.177499937152 0.533710915928 0.259767361369} Si2 3 1
8 {} {0.290618702073 0.521054533862 0.200881266317} O1 4 1
8 {} {0.317273774154 0.509159872378 0.370283368154} O2 5 1
6 {} {0.276153065183 0.395050022706 0.291985299962} C2 6 1
6 {} {0.145938915313 0.453981997852 0.241932076076} C3 7 1
8 {} {0.201971058663 0.559856015548 0.16557683048} O3 8 1
8 {} {0.142074945446 0.594704319219 0.286795712672} O4 9 1
14 {} {0.368657609378 0.537659029714 0.374225660698} Si3 10 1
7 {} {0.402128887393 0.472776530506 0.415198869076} N1 11 1
14 {} {0.455332479907 0.472485357096 0.367439232066} Si4 12 1
14 {} {0.383129422458 0.418981533101 0.500624585507} Si5 13 1
7 {} {0.354498572143 0.458087334738 0.585835320916} N2 14 1
7 {} {0.468209763355 0.555614856422 0.361485326044} N3 15 1
1 {} {0.212564989457 0.496614656142 0.399149788992} H1 16 1
1 {} {0.23204264024 0.576037478386 0.364804071333} H2 17 1
1 {} {0.265145762993 0.541438020595 0.170256939855} H3 18 1
1 {} {0.270969744678 0.371990333892 0.357789684375} H4 19 1
1 {} {0.307856790827 0.375959756242 0.265206724154} H5 20 1
1 {} {0.249380482852 0.377992680915 0.247255168365} H6 21 1
1 {} {0.119413201666 0.460204591344 0.191918850207} H7 22 1
1 {} {0.130394544469 0.436310984187 0.304160186422} H8 23 1
1 {} {0.168310205195 0.414111338553 0.218376591219} H9 24 1
1 {} {0.183398687603 0.582718478595 0.12224945841} H10 25 1
1 {} {0.113712393106 0.582255331562 0.312920522774} H11 26 1
1 {} {0.385065479441 0.557018900427 0.284264802965} H12 27 1
1 {} {0.368624341231 0.596390157821 0.436295248572} H13 28 1
1 {} {0.482095908242 0.425229523486 0.424137884286} H14 29 1
1 {} {0.459456429573 0.447926261086 0.271291002099} H15 30 1
1 {} {0.351946537821 0.369930886557 0.459862577816} H16 31 1
1 {} {0.423415617804 0.385934303897 0.538648247352} H17 32 1
1 {} {0.322904397188 0.474652036758 0.573989214595} H18 33 1
1 {} {0.370806215412 0.488742446938 0.629325852529} H19 34 1
1 {} {0.496753498335 0.565381573696 0.328457963035} H20 35 1
1 {} {0.465581406613 0.578368696207 0.422092571233} H21 36 1
6 {} {0.64092699885 0.643024709656 0.472124012462} C4 37 1
14 {} {0.60106425393 0.578980165697 0.429775537726} Si6 38 1
14 {} {0.634367826017 0.728542209434 0.42643972743} Si7 39 1
8 {} {0.593054660541 0.585832662127 0.319933179829} O5 40 1
8 {} {0.617947060786 0.501876049931 0.447814548264} O6 41 1
6 {} {0.547043704633 0.584228216396 0.488343620439} C5 42 1
6 {} {0.586154862008 0.777459904771 0.471759174215} C6 43 1
8 {} {0.62954553651 0.716345495193 0.316405482117} O7 44 1
8 {} {0.68166190267 0.769890222469 0.44219633486} O8 45 1
14 {} {0.627230805443 0.423073505038 0.420168411663} Si8 46 1
7 {} {0.581485642993 0.371986334081 0.438892620592} N4 47 1
14 {} {0.561967811037 0.322588742823 0.350012632029} Si9 48 1
14 {} {0.557073772882 0.368360542766 0.545486509968} Si10 49 1
7 {} {0.592576834819 0.387198751688 0.631884846172} N5 50 1
7 {} {0.596970894733 0.259943621368 0.312524522355} N6 51 1
1 {} {0.632672400415 0.641935007914 0.54389954456} H22 52 1
1 {} {0.67507033055 0.624201989118 0.460491277724} H23 53 1
1 {} {0.605456454931 0.626836024876 0.2929684793} H24 54 1
1 {} {0.546607624521 0.579163361647 0.562575156437} H25 55 1
1 {} {0.533378636312 0.538490562806 0.45672360114} H26 56 1
1 {} {0.528345235979 0.629756525188 0.467686010217} H27 57 1
1 {} {0.585429940975 0.827863248778 0.442358381132} H28 58 1
1 {} {0.588181078046 0.783211264895 0.544638118742} H29 59 1
1 {} {0.554002075895 0.753589345955 0.456603757946} H30 60 1
1 {} {0.637305955097 0.753782465795 0.278363929213} H31 61 1
1 {} {0.681685690605 0.804236809843 0.487563756555} H32 62 1
1 {} {0.638399784426 0.418981841785 0.323473462459} H33 63 1
1 {} {0.666291168444 0.403576437731 0.475423016067} H34 64 1
1 {} {0.520290516351 0.290673472251 0.38293304248} H35 65 1
1 {} {0.55380535551 0.365626021022 0.270761536768} H36 66 1
1 {} {0.520311855539 0.418003162433 0.553862357675} H37 67 1
1 {} {0.539655896659 0.299034788664 0.556839013008} H38 68 1
1 {} {0.598636316643 0.435937165687 0.647229450255} H39 69 1
1 {} {0.619588866676 0.358144862096 0.645764330854} H40 70 1
1 {} {0.621600351149 0.271072791496 0.268304559791} H41 71 1
1 {} {0.606493352951 0.222060830729 0.353680455778} 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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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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