iterations/neb0_image01_iter17.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 {} {0.202493655865 0.529217150852 0.305636254457} C1 1 1
14 {} {0.256416665719 0.49220086093 0.26384853345} Si1 2 1
14 {} {0.155813609732 0.537656915907 0.224635901173} Si2 3 1
8 {} {0.269014430681 0.525295273673 0.16603705565} O1 4 1
8 {} {0.296459907706 0.512373679663 0.334704850284} O2 5 1
6 {} {0.254478236296 0.399028059453 0.256828693062} C2 6 1
6 {} {0.124263399367 0.457969184707 0.206920658964} C3 7 1
8 {} {0.180323995831 0.563427007172 0.130331446823} O3 8 1
8 {} {0.120493137897 0.598789499828 0.251682106575} O4 9 1
14 {} {0.347913932267 0.541396599001 0.339874786459} Si3 10 1
7 {} {0.382677140205 0.478534582346 0.381553072672} N1 11 1
14 {} {0.437100630924 0.476915458321 0.340715087323} Si4 12 1
14 {} {0.362292051908 0.42429471723 0.464279642306} Si5 13 1
7 {} {0.333129632395 0.462058420106 0.549707850919} N2 14 1
7 {} {0.459086083711 0.556617524934 0.346908452673} N3 15 1
1 {} {0.190893284254 0.500571510134 0.364092997373} H1 16 1
1 {} {0.210369727394 0.580043550379 0.329785633454} H2 17 1
1 {} {0.243514282279 0.545437644348 0.135246799612} H3 18 1
1 {} {0.249321047226 0.376000657626 0.322631905885} H4 19 1
1 {} {0.286189493552 0.379953872598 0.230088573744} H5 20 1
1 {} {0.227699739768 0.38192484407 0.212161704115} H6 21 1
1 {} {0.0977500161288 0.464182946983 0.156863230585} H7 22 1
1 {} {0.108729945472 0.440242972425 0.269116893263} H8 23 1
1 {} {0.146669265872 0.418159367181 0.183312961738} H9 24 1
1 {} {0.161820996001 0.586603336048 0.0872133561745} H10 25 1
1 {} {0.0920961571294 0.586436499084 0.277682447755} H11 26 1
1 {} {0.364296876966 0.561392430087 0.250055070753} H12 27 1
1 {} {0.346769482692 0.60021835984 0.400922508269} H13 28 1
1 {} {0.461077639479 0.424487075707 0.393233906869} H14 29 1
1 {} {0.439188829283 0.459606203723 0.24394614205} H15 30 1
1 {} {0.330801141945 0.37514391476 0.424047662853} H16 31 1
1 {} {0.401745731648 0.390022652147 0.503601166204} H17 32 1
1 {} {0.30151225324 0.478564432088 0.538788442854} H18 33 1
1 {} {0.349103402262 0.492492517695 0.593696914115} H19 34 1
1 {} {0.481926591113 0.571593066936 0.300927428426} H20 35 1
1 {} {0.464950288805 0.578840327529 0.406795055029} H21 36 1
6 {} {0.657676061803 0.636664419546 0.507009193582} C4 37 1
14 {} {0.618188619781 0.572818073819 0.459131645253} Si6 38 1
14 {} {0.655308830642 0.72328709009 0.462118826329} Si7 39 1
8 {} {0.615964694008 0.581057645084 0.349470699278} O5 40 1
8 {} {0.637958531339 0.498087286927 0.483470473353} O6 41 1
6 {} {0.561072020709 0.578921590836 0.508221906147} C5 42 1
6 {} {0.607743679328 0.773766698693 0.506894658975} C6 43 1
8 {} {0.651167675122 0.7124884904 0.351639010535} O7 44 1
8 {} {0.70288351011 0.764734186305 0.477786770757} O8 45 1
14 {} {0.648531041047 0.420211944776 0.455542411943} Si8 46 1
7 {} {0.603170785405 0.368017720758 0.473613557539} N4 47 1
14 {} {0.58360156399 0.318808680804 0.385110798161} Si9 48 1
14 {} {0.578500206966 0.364653477047 0.580080929759} Si10 49 1
7 {} {0.613681719474 0.383425813945 0.667086293344} N5 50 1
7 {} {0.618633034263 0.256108183298 0.347812979822} N6 51 1
1 {} {0.653576478935 0.638191984585 0.580093915783} H22 52 1
1 {} {0.691753386355 0.617928184932 0.494558652582} H23 53 1
1 {} {0.628221015341 0.623446107408 0.327602102527} H24 54 1
1 {} {0.561192822433 0.56900258028 0.580376944508} H25 55 1
1 {} {0.538993196287 0.541987988856 0.476427766971} H26 56 1
1 {} {0.546626570516 0.628867889561 0.497338358703} H27 57 1
1 {} {0.606981609151 0.824188616791 0.477483634001} H28 58 1
1 {} {0.609798186368 0.77927574902 0.579847588987} H29 59 1
1 {} {0.575677021499 0.749604986514 0.491715375046} H30 60 1
1 {} {0.659085749936 0.749943705966 0.313698087279} H31 61 1
1 {} {0.703285473701 0.79972194662 0.522474116046} H32 62 1
1 {} {0.66004584217 0.415119223953 0.358770399719} H33 63 1
1 {} {0.687712808208 0.399773783182 0.510351294484} H34 64 1
1 {} {0.541828798625 0.286814178729 0.417954009348} H35 65 1
1 {} {0.575446191156 0.361635372968 0.30551648295} H36 66 1
1 {} {0.541272768385 0.414019412224 0.586317529447} H37 67 1
1 {} {0.561319452887 0.295193400833 0.591787039144} H38 68 1
1 {} {0.62027552896 0.43203058198 0.681951140279} H39 69 1
1 {} {0.640728016349 0.35436237855 0.680188220855} H40 70 1
1 {} {0.643231077714 0.267159887486 0.303499585607} H41 71 1
1 {} {0.628161186461 0.218290586918 0.388990532026} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end