iterations/neb0_image01_iter21.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 {} {0.202514411089 0.529201318884 0.305633446676} C1 1 1
14 {} {0.256439401745 0.49219195685 0.263824313429} Si1 2 1
14 {} {0.155816047076 0.537662693225 0.224670511666} Si2 3 1
8 {} {0.269022352658 0.525301456018 0.166025051155} O1 4 1
8 {} {0.296443949349 0.512384214203 0.334714462062} O2 5 1
6 {} {0.254474941469 0.399003662471 0.256834305988} C2 6 1
6 {} {0.124264343107 0.457964812051 0.206919037561} C3 7 1
8 {} {0.180315919101 0.563431428825 0.130332727994} O3 8 1
8 {} {0.120487739057 0.5988049821 0.251671804622} O4 9 1
14 {} {0.347908887863 0.541352499343 0.339894342622} Si3 10 1
7 {} {0.382666642687 0.478519566252 0.381570708763} N1 11 1
14 {} {0.437096078967 0.476933553628 0.340714446166} Si4 12 1
14 {} {0.362282037091 0.424303239453 0.46429258041} Si5 13 1
7 {} {0.333129603609 0.462068468289 0.549715076784} N2 14 1
7 {} {0.459096524601 0.556643255454 0.346904917441} N3 15 1
1 {} {0.190888446857 0.50057851912 0.364110218645} H1 16 1
1 {} {0.210361607749 0.580045448916 0.329792142512} H2 17 1
1 {} {0.243511183348 0.545432499252 0.135255515607} H3 18 1
1 {} {0.249316756373 0.376002100145 0.322664902486} H4 19 1
1 {} {0.286191977899 0.379968060709 0.230075501058} H5 20 1
1 {} {0.227693001016 0.381921917296 0.212140979774} H6 21 1
1 {} {0.0977505630579 0.464177283156 0.156866151876} H7 22 1
1 {} {0.108730307173 0.440245198579 0.269108480435} H8 23 1
1 {} {0.14666580202 0.418156551649 0.183310053204} H9 24 1
1 {} {0.161820148306 0.586608659033 0.0871975287824} H10 25 1
1 {} {0.0920973969451 0.586433668131 0.277678675138} H11 26 1
1 {} {0.364308928209 0.561406841038 0.249997856851} H12 27 1
1 {} {0.346765967247 0.600249479789 0.400955026986} H13 28 1
1 {} {0.461087815386 0.42446311515 0.393258694896} H14 29 1
1 {} {0.439189568917 0.459602382275 0.243916943314} H15 30 1
1 {} {0.330800424684 0.375138205324 0.424037246655} H16 31 1
1 {} {0.401746318435 0.390025588326 0.503600806488} H17 32 1
1 {} {0.301509164332 0.478552795405 0.538769834922} H18 33 1
1 {} {0.349113540381 0.492491511639 0.593703676475} H19 34 1
1 {} {0.481933647691 0.571587234006 0.30088328967} H20 35 1
1 {} {0.464941054679 0.578834345653 0.406835749308} H21 36 1
6 {} {0.657678941313 0.636676535947 0.507020182791} C4 37 1
14 {} {0.6181966735 0.572802134936 0.459132683677} Si6 38 1
14 {} {0.655295205033 0.72329145438 0.462120153849} Si7 39 1
8 {} {0.615958030554 0.581059830494 0.34948375694} O5 40 1
8 {} {0.637951110148 0.498083007264 0.483459482505} O6 41 1
6 {} {0.561077148348 0.578923140833 0.508204901064} C5 42 1
6 {} {0.607737251895 0.773760061746 0.506884467266} C6 43 1
8 {} {0.651156208487 0.712491248068 0.35164696624} O7 44 1
8 {} {0.702913562395 0.764737705118 0.477781382852} O8 45 1
14 {} {0.648530562744 0.420209872559 0.455539822588} Si8 46 1
7 {} {0.603177129908 0.36802183747 0.473593073207} N4 47 1
14 {} {0.583611327158 0.318824375254 0.385090980481} Si9 48 1
14 {} {0.578498641746 0.364649352936 0.580135813138} Si10 49 1
7 {} {0.613682454425 0.383429447932 0.667074425802} N5 50 1
7 {} {0.618632269711 0.256107290247 0.347814578727} N6 51 1
1 {} {0.653572692854 0.63819660215 0.580097591195} H22 52 1
1 {} {0.691754473784 0.617918568864 0.494548045763} H23 53 1
1 {} {0.628221823245 0.623439729491 0.327611754139} H24 54 1
1 {} {0.561198099845 0.568999080599 0.580376520719} H25 55 1
1 {} {0.538991870828 0.541978456617 0.476425888384} H26 56 1
1 {} {0.546626789832 0.628878193772 0.497335847722} H27 57 1
1 {} {0.606983358538 0.824187643645 0.477491861566} H28 58 1
1 {} {0.609802256224 0.779276022304 0.579825167822} H29 59 1
1 {} {0.575673919748 0.749603966378 0.491716040926} H30 60 1
1 {} {0.659085907277 0.749939180206 0.313705860575} H31 61 1
1 {} {0.703281891129 0.799730213903 0.522490036147} H32 62 1
1 {} {0.660046037583 0.415122134234 0.358786248139} H33 63 1
1 {} {0.687704757151 0.399777602339 0.51033924928} H34 64 1
1 {} {0.541820952563 0.286807976287 0.417965799505} H35 65 1
1 {} {0.57544629075 0.361637810543 0.305519532715} H36 66 1
1 {} {0.541279612412 0.414007714839 0.586313860392} H37 67 1
1 {} {0.56132308688 0.295210827178 0.591781136886} H38 68 1
1 {} {0.620272265137 0.432022641472 0.6819478275} H39 69 1
1 {} {0.640719760393 0.354365320103 0.68017988426} H40 70 1
1 {} {0.643229909231 0.267156888549 0.303504547331} H41 71 1
1 {} {0.628163086704 0.218290584053 0.388985749025} 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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Atom2 reference AsymmetricAtom
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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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