iterations/neb0_image07_iter34.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_image07
@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 {} {0.218952762989 0.526252672125 0.332213577995} C1 1 1
14 {} {0.272726046744 0.489134795915 0.290332262297} Si1 2 1
14 {} {0.172308181666 0.534735571118 0.251371858844} Si2 3 1
8 {} {0.28537972906 0.521567423739 0.192155713241} O1 4 1
8 {} {0.312320982527 0.510294810913 0.361625722234} O2 5 1
6 {} {0.270995826923 0.395924562524 0.283754882693} C2 6 1
6 {} {0.140816091371 0.45499451969 0.233621790475} C3 7 1
8 {} {0.196746773544 0.561029017315 0.157250139267} O3 8 1
8 {} {0.136892871925 0.595512423132 0.278866630161} O4 9 1
14 {} {0.363919050462 0.538487576919 0.366079837569} Si3 10 1
7 {} {0.397489960751 0.47399753768 0.407224602844} N1 11 1
14 {} {0.449799473297 0.471932292229 0.358778780201} Si4 12 1
14 {} {0.37822388571 0.42061375195 0.491895426149} Si5 13 1
7 {} {0.349354226213 0.458799813183 0.57728313324} N2 14 1
7 {} {0.462731120889 0.557379166481 0.352593687809} N3 15 1
1 {} {0.207416807749 0.497614891968 0.390705878444} H1 16 1
1 {} {0.226981654035 0.577022627231 0.356345947713} H2 17 1
1 {} {0.260047602809 0.542386145501 0.161700636964} H3 18 1
1 {} {0.265795817194 0.372801295479 0.349461401852} H4 19 1
1 {} {0.302701419473 0.376842518762 0.256985850677} H5 20 1
1 {} {0.244220193168 0.378959983763 0.23895760221} H6 21 1
1 {} {0.114281692533 0.461228138638 0.183572578491} H7 22 1
1 {} {0.125243065304 0.437365217619 0.295869564127} H8 23 1
1 {} {0.163155954913 0.415050872184 0.210111581516} H9 24 1
1 {} {0.178160879351 0.58373361865 0.113894088392} H10 25 1
1 {} {0.108525870625 0.582996373257 0.304730264396} H11 26 1
1 {} {0.380297321586 0.558179722979 0.276397157852} H12 27 1
1 {} {0.363475760001 0.597193179224 0.427846571842} H13 28 1
1 {} {0.477501101564 0.425853297076 0.416603452957} H14 29 1
1 {} {0.454283472346 0.449841128468 0.264737305072} H15 30 1
1 {} {0.346887531181 0.371135042895 0.451338301664} H16 31 1
1 {} {0.41829610403 0.386954823839 0.530187145974} H17 32 1
1 {} {0.317863926432 0.47566166169 0.565625202795} H18 33 1
1 {} {0.365416911635 0.489627701941 0.620649844319} H19 34 1
1 {} {0.494074094151 0.565699377002 0.322369678828} H20 35 1
1 {} {0.46324711331 0.578980968885 0.414347617166} H21 36 1
6 {} {0.644801426665 0.641059766158 0.480314817425} C4 37 1
14 {} {0.605716646259 0.57746835626 0.43692495678} Si6 38 1
14 {} {0.639411062413 0.727038952226 0.435004275934} Si7 39 1
8 {} {0.597592719254 0.585152802375 0.327625999801} O5 40 1
8 {} {0.623079014906 0.500978090104 0.456495936262} O6 41 1
6 {} {0.552188407443 0.584034258112 0.496102351452} C5 42 1
6 {} {0.591315464228 0.776637452445 0.480184514835} C6 43 1
8 {} {0.634549549146 0.715500425916 0.3247624605} O7 44 1
8 {} {0.6866953569 0.768899572573 0.450414188901} O8 45 1
14 {} {0.63230190605 0.422778440082 0.429199123016} Si8 46 1
7 {} {0.586669683126 0.370886582623 0.446681928299} N4 47 1
14 {} {0.567285040619 0.321624849014 0.358584487915} Si9 48 1
14 {} {0.562083623164 0.367623566882 0.553810787899} Si10 49 1
7 {} {0.59764998656 0.38633810513 0.63966003177} N5 50 1
7 {} {0.601924379624 0.258694298576 0.320397911198} N6 51 1
1 {} {0.637978206428 0.641236394346 0.552635757553} H22 52 1
1 {} {0.679027993379 0.623138974263 0.468747799447} H23 53 1
1 {} {0.610717157594 0.625676792055 0.301586890431} H24 54 1
1 {} {0.551288648098 0.577394522509 0.568998432418} H25 55 1
1 {} {0.537330362241 0.538606556479 0.466074301015} H26 56 1
1 {} {0.533360856489 0.628734450665 0.476224446321} H27 57 1
1 {} {0.59055707075 0.82708060871 0.450682870843} H28 58 1
1 {} {0.593328135748 0.782361408743 0.553120220465} H29 59 1
1 {} {0.559155209353 0.752732770759 0.465018148633} H30 60 1
1 {} {0.642472229998 0.752815371708 0.28657105233} H31 61 1
1 {} {0.686850158461 0.803319342159 0.495845303723} H32 62 1
1 {} {0.643537478796 0.418119789653 0.331867556481} H33 63 1
1 {} {0.671480455128 0.402701785069 0.483848478102} H34 64 1
1 {} {0.525440720472 0.289781049448 0.391429865617} H35 65 1
1 {} {0.558987495896 0.364772446839 0.278946494574} H36 66 1
1 {} {0.525084803969 0.417004931082 0.561573564623} H37 67 1
1 {} {0.544842192536 0.29800277468 0.56529394378} H38 68 1
1 {} {0.603678759941 0.434969198398 0.65559880153} H39 69 1
1 {} {0.624564540679 0.357238680298 0.653879170177} H40 70 1
1 {} {0.62665025177 0.270063730139 0.276610020793} H41 71 1
1 {} {0.61154957406 0.221051320545 0.361605482062} 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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@end
@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
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@data
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