iterations/neb0_image01_iter20.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 {} {0.20251275224 0.529205688462 0.305628053751} C1 1 1
14 {} {0.256437460627 0.49219334493 0.263827645149} Si1 2 1
14 {} {0.155816394946 0.537658980567 0.224666482573} Si2 3 1
8 {} {0.2690154241 0.525289773153 0.166021549059} O1 4 1
8 {} {0.296448936721 0.51237473273 0.334699712132} O2 5 1
6 {} {0.25447515866 0.39900514663 0.256835979778} C2 6 1
6 {} {0.124262421929 0.457963839269 0.206918686324} C3 7 1
8 {} {0.180317470428 0.563425874738 0.130325082644} O3 8 1
8 {} {0.120489860758 0.598797869169 0.25168662792} O4 9 1
14 {} {0.347909936573 0.541349208452 0.339896054859} Si3 10 1
7 {} {0.382668714158 0.478525625043 0.381574223946} N1 11 1
14 {} {0.437095877179 0.47693116577 0.340716731338} Si4 12 1
14 {} {0.362284877069 0.424306209801 0.464286640814} Si5 13 1
7 {} {0.333128611166 0.462062517617 0.549713618908} N2 14 1
7 {} {0.459099083736 0.556637331834 0.346904882824} N3 15 1
1 {} {0.190887813248 0.500577353729 0.364103021128} H1 16 1
1 {} {0.210365689182 0.580049683187 0.32978402046} H2 17 1
1 {} {0.243513295267 0.545435613055 0.135246659071} H3 18 1
1 {} {0.249316497738 0.375995197883 0.322658532398} H4 19 1
1 {} {0.286190353878 0.379960752112 0.230082787037} H5 20 1
1 {} {0.227692362384 0.381923332488 0.212146560796} H6 21 1
1 {} {0.0977497974292 0.464182530796 0.156865382964} H7 22 1
1 {} {0.108728781256 0.440249489087 0.269110240332} H8 23 1
1 {} {0.146663749279 0.418156219971 0.183311973387} H9 24 1
1 {} {0.161818941006 0.586609079635 0.0872027426197} H10 25 1
1 {} {0.0920990660908 0.586429383886 0.277682134232} H11 26 1
1 {} {0.364309437227 0.561410026885 0.2500041395} H12 27 1
1 {} {0.346766297286 0.600246787456 0.400951197603} H13 28 1
1 {} {0.461085927763 0.424458768802 0.393252633508} H14 29 1
1 {} {0.43918928386 0.459600338719 0.243923075176} H15 30 1
1 {} {0.330803000975 0.375140398953 0.424035633839} H16 31 1
1 {} {0.401748621882 0.390022137305 0.503597485197} H17 32 1
1 {} {0.301508044321 0.478551348107 0.538769029116} H18 33 1
1 {} {0.349107064569 0.49249167547 0.593696840477} H19 34 1
1 {} {0.481933471693 0.571586401149 0.300894470703} H20 35 1
1 {} {0.46494761641 0.578838122208 0.406833828601} H21 36 1
6 {} {0.657678265645 0.636680614031 0.507018964941} C4 37 1
14 {} {0.618196824059 0.572802233265 0.459134866538} Si6 38 1
14 {} {0.655291101266 0.723291029554 0.46211510742} Si7 39 1
8 {} {0.615961828102 0.581058132256 0.349486582332} O5 40 1
8 {} {0.637958715899 0.498089269973 0.483468808639} O6 41 1
6 {} {0.561075902615 0.578921590293 0.508212592974} C5 42 1
6 {} {0.607737498108 0.77376320125 0.50688612363} C6 43 1
8 {} {0.651173139639 0.71248644327 0.351640122144} O7 44 1
8 {} {0.702908341371 0.764747713297 0.477774622627} O8 45 1
14 {} {0.648533217398 0.420213063532 0.455545733986} Si8 46 1
7 {} {0.603178693969 0.368025541886 0.473590818356} N4 47 1
14 {} {0.583612299939 0.318827933593 0.385090430731} Si9 48 1
14 {} {0.578496544264 0.364645545056 0.580138021479} Si10 49 1
7 {} {0.613680062092 0.383428965402 0.667077001504} N5 50 1
7 {} {0.618629474033 0.256108296807 0.347815077698} N6 51 1
1 {} {0.653575916047 0.638198011085 0.580095286656} H22 52 1
1 {} {0.691755829651 0.617929354477 0.494546646859} H23 53 1
1 {} {0.628221611498 0.62344121626 0.327606813213} H24 54 1
1 {} {0.561190535374 0.569002576154 0.580388387107} H25 55 1
1 {} {0.538990023298 0.541977628736 0.476433003946} H26 56 1
1 {} {0.546622383607 0.628874691851 0.49733869118} H27 57 1
1 {} {0.60698218892 0.824190326555 0.477489508981} H28 58 1
1 {} {0.609801498782 0.779278826304 0.579828389175} H29 59 1
1 {} {0.575674529827 0.749609134123 0.491719696542} H30 60 1
1 {} {0.659089581623 0.749942085701 0.313699703473} H31 61 1
1 {} {0.703281517466 0.799735961034 0.522493504297} H32 62 1
1 {} {0.660045568085 0.415122742746 0.358788891678} H33 63 1
1 {} {0.687707782276 0.399775875292 0.51034753832} H34 64 1
1 {} {0.541818788376 0.286813122239 0.417964483078} H35 65 1
1 {} {0.575445585303 0.361637053006 0.305521753264} H36 66 1
1 {} {0.541274991146 0.414001834527 0.586317467189} H37 67 1
1 {} {0.561325993258 0.295202665216 0.591779154314} H38 68 1
1 {} {0.620270568791 0.43202086348 0.681941585629} H39 69 1
1 {} {0.640720188309 0.354368895012 0.6801844709} H40 70 1
1 {} {0.643225161818 0.267159107387 0.303497220967} H41 71 1
1 {} {0.628157614949 0.218289472058 0.388976697018} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end