iterations/neb0_image08_iter69.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_image08
@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 {} {0.220482335044 0.525322202452 0.336819620958} C1 1 1
14 {} {0.273733928548 0.487544597026 0.295934959159} Si1 2 1
14 {} {0.174600999295 0.534548110149 0.256356436763} Si2 3 1
8 {} {0.287855335772 0.520935850756 0.199115953254} O1 4 1
8 {} {0.312109985824 0.507567179373 0.373683661792} O2 5 1
6 {} {0.273658649213 0.395238120913 0.288343478785} C2 6 1
6 {} {0.143293006602 0.454430482288 0.238115212792} C3 7 1
8 {} {0.199241610578 0.560492098384 0.161432620139} O3 8 1
8 {} {0.138579782232 0.595255172422 0.282193912597} O4 9 1
14 {} {0.364045050263 0.539761604211 0.374281065824} Si3 10 1
7 {} {0.398996472888 0.471617053234 0.409794607476} N1 11 1
14 {} {0.453716675791 0.478483393054 0.357230624674} Si4 12 1
14 {} {0.379353317105 0.418475654638 0.498809036659} Si5 13 1
7 {} {0.3517028462 0.461914580549 0.581484148242} N2 14 1
7 {} {0.46240011961 0.564592936714 0.361466493885} N3 15 1
1 {} {0.209515435032 0.49675303637 0.395973504435} H1 16 1
1 {} {0.229378526365 0.576157326101 0.360536082242} H2 17 1
1 {} {0.263055454295 0.541994742497 0.166883986825} H3 18 1
1 {} {0.26884914011 0.372721066465 0.354220993034} H4 19 1
1 {} {0.305617167785 0.377246589142 0.262153537524} H5 20 1
1 {} {0.247524310051 0.377487425 0.244046874117} H6 21 1
1 {} {0.116724349475 0.45978824361 0.18769533089} H7 22 1
1 {} {0.128070688644 0.436459071816 0.300693091285} H8 23 1
1 {} {0.166344856658 0.415052367153 0.214848648213} H9 24 1
1 {} {0.181365509683 0.583371711923 0.118484215038} H10 25 1
1 {} {0.110996086998 0.583143155397 0.310052351509} H11 26 1
1 {} {0.366492106152 0.554406735859 0.280066987163} H12 27 1
1 {} {0.366050997177 0.592736606745 0.430819045202} H13 28 1
1 {} {0.478040450555 0.429215841203 0.410463300523} H14 29 1
1 {} {0.452585353346 0.458435010833 0.278924994749} H15 30 1
1 {} {0.34855012277 0.367257741708 0.456989965022} H16 31 1
1 {} {0.422365913071 0.387549088 0.531184146106} H17 32 1
1 {} {0.319394190883 0.473667777734 0.568615579607} H18 33 1
1 {} {0.371105806623 0.487637975057 0.623965108566} H19 34 1
1 {} {0.499657191475 0.574047864304 0.324883518623} H20 35 1
1 {} {0.478785001578 0.552595815718 0.392144629649} H21 36 1
6 {} {0.640358481894 0.654226756233 0.477571969933} C4 37 1
14 {} {0.605499239246 0.577091389406 0.439450535789} Si6 38 1
14 {} {0.634619390824 0.73459568548 0.427171243415} Si7 39 1
8 {} {0.597023050607 0.585796236388 0.329400013108} O5 40 1
8 {} {0.622036836139 0.499138936457 0.445027344127} O6 41 1
6 {} {0.549095298357 0.582096208406 0.495536052653} C5 42 1
6 {} {0.58988842714 0.775690048628 0.475715334112} C6 43 1
8 {} {0.633884552862 0.713800089525 0.32120575108} O7 44 1
8 {} {0.681139548948 0.766876696163 0.444553212763} O8 45 1
14 {} {0.630624800376 0.418086467542 0.424768407619} Si8 46 1
7 {} {0.582626111519 0.371449024076 0.440271530749} N4 47 1
14 {} {0.565774179053 0.324377528094 0.357202056863} Si9 48 1
14 {} {0.559989354206 0.370266292796 0.550957403565} Si10 49 1
7 {} {0.595311078373 0.387114053881 0.636228267173} N5 50 1
7 {} {0.598815354724 0.260806216754 0.316757915999} N6 51 1
1 {} {0.637308634205 0.644065082554 0.551101926681} H22 52 1
1 {} {0.673181906001 0.61917149334 0.454626503466} H23 53 1
1 {} {0.607916059728 0.626893639789 0.302317102982} H24 54 1
1 {} {0.548357122055 0.5775283171 0.558315653599} H25 55 1
1 {} {0.540334999197 0.545798293025 0.470563067969} H26 56 1
1 {} {0.534335322857 0.626918547778 0.48504139551} H27 57 1
1 {} {0.589762400289 0.824399614981 0.445247503528} H28 58 1
1 {} {0.591157143552 0.781494303044 0.548105737423} H29 59 1
1 {} {0.55946278342 0.74992980518 0.45941788944} H30 60 1
1 {} {0.639476719033 0.753947958938 0.284931569817} H31 61 1
1 {} {0.684444072842 0.805615124449 0.490164609356} H32 62 1
1 {} {0.641116839934 0.418511441274 0.326216407878} H33 63 1
1 {} {0.669268587276 0.399282221032 0.477631190295} H34 64 1
1 {} {0.523382548256 0.291962636129 0.387775680589} H35 65 1
1 {} {0.555818166549 0.366351674478 0.273440637794} H36 66 1
1 {} {0.523055909721 0.416654486258 0.555938192341} H37 67 1
1 {} {0.542834355745 0.29936194885 0.55916069662} H38 68 1
1 {} {0.601057290386 0.434410202837 0.652135787367} H39 69 1
1 {} {0.62222529359 0.35727675037 0.648164675265} H40 70 1
1 {} {0.623739935101 0.270642700126 0.27210609285} H41 71 1
1 {} {0.60851729594 0.221770909712 0.356881033417} 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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Table string {{}}
Type string atom
UseColor int 0
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@data
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