iterations/neb0_image01_iter75.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_image01
@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 {} {0.202554308964 0.52912616244 0.306059737315} C1 1 1
14 {} {0.25632599377 0.492226937608 0.263926417398} Si1 2 1
14 {} {0.155953837334 0.537776203404 0.225015269443} Si2 3 1
8 {} {0.269222594269 0.526222362529 0.166651598195} O1 4 1
8 {} {0.296094428177 0.512671843991 0.335546803178} O2 5 1
6 {} {0.25455871349 0.399039904584 0.256648991684} C2 6 1
6 {} {0.124266080875 0.457909742222 0.206784833608} C3 7 1
8 {} {0.180359041567 0.563794647461 0.130651428527} O3 8 1
8 {} {0.119986653013 0.598914487013 0.250893750895} O4 9 1
14 {} {0.347809918116 0.541729211752 0.339794152243} Si3 10 1
7 {} {0.382442706419 0.478020644999 0.381504391244} N1 11 1
14 {} {0.43704429439 0.476984831087 0.340526390012} Si4 12 1
14 {} {0.362096922402 0.423862463042 0.464917239373} Si5 13 1
7 {} {0.333352207527 0.462438707677 0.549577282733} N2 14 1
7 {} {0.458968712091 0.557133384116 0.346052403144} N3 15 1
1 {} {0.190908937515 0.500206944753 0.364307839614} H1 16 1
1 {} {0.210276341681 0.580113846481 0.330149011865} H2 17 1
1 {} {0.243428514914 0.545339307206 0.135332582767} H3 18 1
1 {} {0.249469304298 0.37644425251 0.322557579825} H4 19 1
1 {} {0.286299075621 0.380243891408 0.229945727865} H5 20 1
1 {} {0.227813357873 0.382079124465 0.212145908776} H6 21 1
1 {} {0.0976258483838 0.463875969534 0.156693495256} H7 22 1
1 {} {0.108858548668 0.439991546653 0.269153940025} H8 23 1
1 {} {0.146968024609 0.418248491024 0.183240538741} H9 24 1
1 {} {0.161983125291 0.58640248152 0.087240574963} H10 25 1
1 {} {0.092185000366 0.587038547979 0.277253259894} H11 26 1
1 {} {0.364233107486 0.561234747257 0.249566755147} H12 27 1
1 {} {0.346830615395 0.600427987855 0.401146067298} H13 28 1
1 {} {0.46114105661 0.42483007823 0.393608675353} H14 29 1
1 {} {0.439248726711 0.459536740279 0.243089651703} H15 30 1
1 {} {0.33076929305 0.375305453205 0.424460385911} H16 31 1
1 {} {0.401507665988 0.390302739469 0.503643100238} H17 32 1
1 {} {0.301535114376 0.478876303542 0.539148352316} H18 33 1
1 {} {0.349367778658 0.492231639788 0.593715947793} H19 34 1
1 {} {0.481768581218 0.571517824046 0.300599952974} H20 35 1
1 {} {0.464630919455 0.578937784855 0.407609024925} H21 36 1
6 {} {0.657690914525 0.636447862991 0.506947055823} C4 37 1
14 {} {0.618071770987 0.572757975161 0.458744675921} Si6 38 1
14 {} {0.655258914826 0.722942961527 0.46215474247} Si7 39 1
8 {} {0.615864478044 0.581231143573 0.349103020654} O5 40 1
8 {} {0.637586063422 0.497611338534 0.4831669096} O6 41 1
6 {} {0.561175191192 0.579012696395 0.507921501288} C5 42 1
6 {} {0.607827528056 0.773630352074 0.507248820422} C6 43 1
8 {} {0.65021840721 0.712685928832 0.351880794789} O7 44 1
8 {} {0.702993731014 0.763641249622 0.478072319096} O8 45 1
14 {} {0.648363011538 0.419853455201 0.45495200814} Si8 46 1
7 {} {0.603192597383 0.368024537538 0.474233834303} N4 47 1
14 {} {0.583688827281 0.31837306557 0.385329539259} Si9 48 1
14 {} {0.578352912533 0.364907924707 0.578985182731} Si10 49 1
7 {} {0.614093729104 0.383724729116 0.667020129687} N5 50 1
7 {} {0.618631644632 0.255840617384 0.348067640872} N6 51 1
1 {} {0.6534556947 0.637925066478 0.580038648257} H22 52 1
1 {} {0.69168719194 0.617220689549 0.495049170675} H23 53 1
1 {} {0.628254452655 0.623631736305 0.327515400463} H24 54 1
1 {} {0.561623490041 0.568840358142 0.579970028324} H25 55 1
1 {} {0.539136478884 0.542162362035 0.475830960317} H26 56 1
1 {} {0.546833227455 0.629072144314 0.497276714407} H27 57 1
1 {} {0.607093099435 0.8239947236 0.477285729279} H28 58 1
1 {} {0.609690007865 0.7791623827 0.580413199809} H29 59 1
1 {} {0.575807443556 0.74918678838 0.491308877739} H30 60 1
1 {} {0.658834035925 0.749891931756 0.313854478913} H31 61 1
1 {} {0.703381328298 0.799459122574 0.522360313606} H32 62 1
1 {} {0.660024942927 0.415104370456 0.358460122732} H33 63 1
1 {} {0.687517347709 0.399953985546 0.509984378015} H34 64 1
1 {} {0.541957728612 0.286414172843 0.417890495542} H35 65 1
1 {} {0.5754873357 0.361636042593 0.305449788076} H36 66 1
1 {} {0.54150222221 0.414645443724 0.586176280582} H37 67 1
1 {} {0.561144723218 0.295657092476 0.592181462118} H38 68 1
1 {} {0.62039895705 0.431712396618 0.682435611516} H39 69 1
1 {} {0.640718541275 0.354263583148 0.680017844776} H40 70 1
1 {} {0.643766901078 0.267176162252 0.303606185258} H41 71 1
1 {} {0.628467620532 0.218469273323 0.389715113761} 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}}}
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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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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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