iterations/neb0_image03_iter27.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_image03
@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 {} {0.207730542655 0.528225551227 0.314042822963} C1 1 1
14 {} {0.261642483191 0.491191058352 0.272235762566} Si1 2 1
14 {} {0.161046940074 0.536697515939 0.233058097027} Si2 3 1
8 {} {0.274164316607 0.524101447333 0.174266759988} O1 4 1
8 {} {0.301611990516 0.511495981531 0.34306213566} O2 5 1
6 {} {0.259627241155 0.398017340811 0.265302923569} C2 6 1
6 {} {0.129451222222 0.457025326148 0.215285388058} C3 7 1
8 {} {0.185528426686 0.562550169992 0.138768938857} O3 8 1
8 {} {0.125724439991 0.597835848884 0.260136493074} O4 9 1
14 {} {0.353120695506 0.540464803646 0.34839913156} Si3 10 1
7 {} {0.387818614825 0.477518031331 0.390038058942} N1 11 1
14 {} {0.442149120027 0.475885876562 0.348777416337} Si4 12 1
14 {} {0.367439841718 0.423342258625 0.472777052189} Si5 13 1
7 {} {0.33829005503 0.461080470094 0.558157533979} N2 14 1
7 {} {0.463895145641 0.555762727387 0.354577211407} N3 15 1
1 {} {0.1960922607 0.499638692323 0.372506359764} H1 16 1
1 {} {0.215573297437 0.579085947368 0.338133318665} H2 17 1
1 {} {0.248703403259 0.544471194343 0.14361257822} H3 18 1
1 {} {0.254468022006 0.374985375437 0.331116714431} H4 19 1
1 {} {0.29135280261 0.378995838557 0.238524859983} H5 20 1
1 {} {0.232860965546 0.380994870184 0.220553123513} H6 21 1
1 {} {0.102943910191 0.463263131122 0.165232811792} H7 22 1
1 {} {0.113898930612 0.439325698882 0.277479835173} H8 23 1
1 {} {0.151837280942 0.417178385167 0.191699416035} H9 24 1
1 {} {0.166998318695 0.585666629685 0.0956332071595} H10 25 1
1 {} {0.0973125799334 0.585447622243 0.286081969247} H11 26 1
1 {} {0.369518384757 0.560506973391 0.258541661506} H12 27 1
1 {} {0.351953607095 0.599347732759 0.409485511623} H13 28 1
1 {} {0.466278772216 0.423593899795 0.40151992458} H14 29 1
1 {} {0.444318863217 0.458406163012 0.251994113534} H15 30 1
1 {} {0.335998335141 0.374175372327 0.432419170898} H16 31 1
1 {} {0.406937178462 0.389054407916 0.511957435457} H17 32 1
1 {} {0.306690279354 0.477590254356 0.547133021937} H18 33 1
1 {} {0.354282616977 0.491574586043 0.60209677314} H19 34 1
1 {} {0.487107441191 0.570472530876 0.309092402295} H20 35 1
1 {} {0.469588228223 0.577891973811 0.414586158545} H21 36 1
6 {} {0.652586500148 0.63767224518 0.498595653434} C4 37 1
14 {} {0.613126491627 0.573867796438 0.450838531793} Si6 38 1
14 {} {0.650178517867 0.72431302245 0.453725543941} Si7 39 1
8 {} {0.610518011109 0.582138310799 0.341202588149} O5 40 1
8 {} {0.63287026155 0.499086353374 0.475024071282} O6 41 1
6 {} {0.556165086401 0.579911629309 0.500389716091} C5 42 1
6 {} {0.602571548743 0.77472269339 0.498469087072} C6 43 1
8 {} {0.646052296044 0.713416640172 0.343234654356} O7 44 1
8 {} {0.697774361119 0.765688322964 0.46944894437} O8 45 1
14 {} {0.643325619958 0.421157936875 0.447101155376} Si8 46 1
7 {} {0.598022149131 0.36904085871 0.465487516551} N4 47 1
14 {} {0.578434166081 0.319661149826 0.376616846254} Si9 48 1
14 {} {0.573161225266 0.365517842977 0.571346161351} Si10 49 1
7 {} {0.608664260026 0.384462265403 0.658704560428} N5 50 1
7 {} {0.613327577133 0.257074479862 0.339261785182} N6 51 1
1 {} {0.648395187402 0.639137672031 0.571664279741} H22 52 1
1 {} {0.686651646239 0.618957952564 0.486131836291} H23 53 1
1 {} {0.622995085286 0.624342049994 0.319201850217} H24 54 1
1 {} {0.55618960492 0.570138960841 0.572528620129} H25 55 1
1 {} {0.534364048651 0.542692319192 0.468517011617} H26 56 1
1 {} {0.541570384662 0.6297666953 0.489121648704} H27 57 1
1 {} {0.601795050039 0.825139035979 0.469067670309} H28 58 1
1 {} {0.604611788307 0.780262909291 0.57141104822} H29 59 1
1 {} {0.570489467663 0.750578731635 0.483322739687} H30 60 1
1 {} {0.653888003863 0.750894370498 0.30524401779} H31 61 1
1 {} {0.698090244871 0.800705722362 0.514057069001} H32 62 1
1 {} {0.654834011748 0.416118601433 0.350449225362} H33 63 1
1 {} {0.682528591072 0.400803877908 0.501988787073} H34 64 1
1 {} {0.536630219636 0.287829191662 0.409611975668} H35 65 1
1 {} {0.57023835286 0.362622237452 0.297200841399} H36 66 1
1 {} {0.536062047779 0.414949078578 0.578130923413} H37 67 1
1 {} {0.556161213797 0.296116711817 0.583507241058} H38 68 1
1 {} {0.615039497903 0.432962348596 0.673566730813} H39 69 1
1 {} {0.635499850588 0.355371997113 0.671830389807} H40 70 1
1 {} {0.637992949585 0.268130469097 0.295028531608} H41 71 1
1 {} {0.622915991731 0.219188742464 0.380492764402} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end