./iterations/neb0_image09_iter15.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.22372931198 0.525300376562 0.340037815172} C1 1 1
14 {} {0.27770979941 0.488351266685 0.298291129699} Si1 2 1
14 {} {0.177056130297 0.53377134849 0.259046006507} Si2 3 1
8 {} {0.290262915949 0.521376354612 0.20041493865} O1 4 1
8 {} {0.317607296525 0.508721257587 0.369253332786} O2 5 1
6 {} {0.27572159728 0.395131410978 0.291212657243} C2 6 1
6 {} {0.14550432634 0.4540546577 0.241298397861} C3 7 1
8 {} {0.201556299683 0.559721756329 0.164829299589} O3 8 1
8 {} {0.141693826795 0.594850814384 0.285992987145} O4 9 1
14 {} {0.3691454553 0.537527903104 0.374082147127} Si3 10 1
7 {} {0.403208448503 0.474241414011 0.416685655694} N1 11 1
14 {} {0.455788302614 0.470446516819 0.371564298208} Si4 12 1
14 {} {0.383356584907 0.420282600793 0.499029183929} Si5 13 1
7 {} {0.354385879675 0.458241733452 0.584082354271} N2 14 1
7 {} {0.471147548798 0.555048231995 0.367540879745} N3 15 1
1 {} {0.212141965289 0.496670915755 0.398519273444} H1 16 1
1 {} {0.231594655204 0.576119307943 0.364224719696} H2 17 1
1 {} {0.264742714967 0.541504332834 0.169679789076} H3 18 1
1 {} {0.270565611513 0.372134797695 0.357047129011} H4 19 1
1 {} {0.307438241199 0.376078727724 0.264467527937} H5 20 1
1 {} {0.248943688201 0.378015245947 0.246534149292} H6 21 1
1 {} {0.11898862963 0.460255383605 0.19124769977} H7 22 1
1 {} {0.129979284735 0.436317244849 0.303506203245} H8 23 1
1 {} {0.167919389343 0.414253262036 0.2177006709} H9 24 1
1 {} {0.183046166494 0.582719467291 0.121564056719} H10 25 1
1 {} {0.113317555084 0.582522955742 0.312090690602} H11 26 1
1 {} {0.385393119656 0.557439403289 0.284415811908} H12 27 1
1 {} {0.368035921397 0.596264322921 0.435320308966} H13 28 1
1 {} {0.482151821336 0.421833473406 0.426742532078} H14 29 1
1 {} {0.460450940383 0.454359281565 0.276689052273} H15 30 1
1 {} {0.352007356784 0.371161153668 0.458598733377} H16 31 1
1 {} {0.422998290924 0.386115593041 0.537959556958} H17 32 1
1 {} {0.322759966319 0.47463613872 0.573211047279} H18 33 1
1 {} {0.370352715074 0.488565020056 0.628154637725} H19 34 1
1 {} {0.500388242113 0.566734964601 0.335378004242} H20 35 1
1 {} {0.476062010418 0.576027939682 0.428930524588} H21 36 1
6 {} {0.637356845075 0.6409636245 0.4724463562} C4 37 1
14 {} {0.599417517491 0.577631321826 0.425972824285} Si6 38 1
14 {} {0.634188135567 0.727167019943 0.427757140981} Si7 39 1
8 {} {0.594043421039 0.585086968857 0.316192522073} O5 40 1
8 {} {0.616700990018 0.501858792644 0.448736418178} O6 41 1
6 {} {0.54609515983 0.586212461569 0.482873906623} C5 42 1
6 {} {0.586521321175 0.777617591141 0.472468291236} C6 43 1
8 {} {0.62981919701 0.716323705801 0.317212938122} O7 44 1
8 {} {0.681674159942 0.768631899467 0.443401313215} O8 45 1
14 {} {0.627277822287 0.423950711444 0.42108563037} Si8 46 1
7 {} {0.581981551052 0.371908311608 0.439394540337} N4 47 1
14 {} {0.562473124501 0.322491946581 0.350740321542} Si9 48 1
14 {} {0.55726629761 0.368495773554 0.54567506924} Si10 49 1
7 {} {0.592633132963 0.387295453568 0.632481020708} N5 50 1
7 {} {0.597412349483 0.259952456548 0.313353041605} N6 51 1
1 {} {0.632274654097 0.641954304996 0.545285147171} H22 52 1
1 {} {0.67105816696 0.622053470143 0.46016637842} H23 53 1
1 {} {0.606785460326 0.627115143684 0.293482944252} H24 54 1
1 {} {0.5416584895 0.573729654631 0.553068223621} H25 55 1
1 {} {0.530003553386 0.54307397228 0.452067431802} H26 56 1
1 {} {0.527198633328 0.631455727377 0.464625773773} H27 57 1
1 {} {0.585753667514 0.828073654957 0.443065675066} H28 58 1
1 {} {0.588557950131 0.783152697284 0.545419650982} H29 59 1
1 {} {0.554431616465 0.753506156523 0.457311850694} H30 60 1
1 {} {0.637803312747 0.753802213443 0.279325415565} H31 61 1
1 {} {0.682046500204 0.803622610316 0.488049059215} H32 62 1
1 {} {0.638800439778 0.419030109146 0.324313880373} H33 63 1
1 {} {0.666460036083 0.403743823937 0.475920917853} H34 64 1
1 {} {0.520639004169 0.290656313209 0.383567185949} H35 65 1
1 {} {0.554212166299 0.365552971901 0.271238620552} H36 66 1
1 {} {0.520332897039 0.417934128858 0.552867505153} H37 67 1
1 {} {0.540045247277 0.299109919283 0.557506107115} H38 68 1
1 {} {0.59904458148 0.435932363327 0.647710553798} H39 69 1
1 {} {0.619617190239 0.358179146361 0.645967037437} H40 70 1
1 {} {0.622014736215 0.271051496546 0.269137090791} H41 71 1
1 {} {0.606926510912 0.222188477323 0.3545771301} 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
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@data
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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@data
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