iterations/neb0_image07_iter18.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 {} {0.218363927062 0.526299916889 0.331325747067} C1 1 1
14 {} {0.272300070829 0.489334041451 0.289599773822} Si1 2 1
14 {} {0.171685768778 0.534760857916 0.250322962321} Si2 3 1
8 {} {0.284853070134 0.522221980998 0.191651816348} O1 4 1
8 {} {0.31222254893 0.509728139059 0.360411241013} O2 5 1
6 {} {0.270356499807 0.396136583907 0.282547149379} C2 6 1
6 {} {0.140149475371 0.455055775297 0.232623628857} C3 7 1
8 {} {0.196183054335 0.56077908928 0.156107795488} O3 8 1
8 {} {0.136325593646 0.595796667174 0.277433931863} O4 9 1
14 {} {0.36370784339 0.538641249358 0.365413945148} Si3 10 1
7 {} {0.397734306235 0.47515797398 0.407662318852} N1 11 1
14 {} {0.451425094055 0.472776088459 0.363810532409} Si4 12 1
14 {} {0.377958454233 0.421174567123 0.490437031537} Si5 13 1
7 {} {0.348920251801 0.459122644552 0.575677920289} N2 14 1
7 {} {0.469069205961 0.555082940417 0.363644137222} N3 15 1
1 {} {0.206772097451 0.49765962104 0.389802976052} H1 16 1
1 {} {0.226256571016 0.577127688111 0.355491237386} H2 17 1
1 {} {0.259399417444 0.542494096093 0.160933185808} H3 18 1
1 {} {0.26519279354 0.373081085183 0.348320271276} H4 19 1
1 {} {0.302064559516 0.377036109944 0.255808939958} H5 20 1
1 {} {0.243580005138 0.379029518268 0.237859275426} H6 21 1
1 {} {0.113637840378 0.46126709354 0.182571518951} H7 22 1
1 {} {0.124605919044 0.437335813831 0.294819134191} H8 23 1
1 {} {0.16254906372 0.415238723263 0.209027395594} H9 24 1
1 {} {0.177651948688 0.583724671978 0.112862391937} H10 25 1
1 {} {0.107939084348 0.583451063365 0.30343608116} H11 26 1
1 {} {0.380106153576 0.558450391998 0.275758197161} H12 27 1
1 {} {0.362696313687 0.597249859797 0.426622702443} H13 28 1
1 {} {0.476954335196 0.422810763111 0.418194894269} H14 29 1
1 {} {0.454968888939 0.455257787792 0.267683233048} H15 30 1
1 {} {0.346687798123 0.372226645173 0.449785190575} H16 31 1
1 {} {0.417614920349 0.387171316952 0.529128520239} H17 32 1
1 {} {0.317322344224 0.475692025973 0.56443002093} H18 33 1
1 {} {0.364980533047 0.489625542308 0.619484374047} H19 34 1
1 {} {0.496458526484 0.56778201686 0.325905344575} H20 35 1
1 {} {0.473997579416 0.576641416732 0.424222263548} H21 36 1
6 {} {0.642645515576 0.63999304734 0.481226715787} C4 37 1
14 {} {0.604135042105 0.576423868498 0.434375309394} Si6 38 1
14 {} {0.639503199482 0.726288182788 0.436343944651} Si7 39 1
8 {} {0.599343836279 0.584319444882 0.32491769118} O5 40 1
8 {} {0.62224384797 0.500832169547 0.45759779825} O6 41 1
6 {} {0.548875248458 0.583628534213 0.488667287215} C5 42 1
6 {} {0.591894278049 0.776631024308 0.481220605676} C6 43 1
8 {} {0.635120804041 0.715365574435 0.325956929583} O7 44 1
8 {} {0.687055606171 0.767665473089 0.452056109463} O8 45 1
14 {} {0.632696731143 0.422963184407 0.42989100201} Si8 46 1
7 {} {0.587293421276 0.37080314754 0.447691791868} N4 47 1
14 {} {0.567824666727 0.321661630767 0.359434482522} Si9 48 1
14 {} {0.562678171906 0.367537049507 0.554664825606} Si10 49 1
7 {} {0.598037374975 0.386351232761 0.640919992809} N5 50 1
7 {} {0.602686643062 0.258764877825 0.321767774386} N6 51 1
1 {} {0.637711599719 0.64099877747 0.554082362087} H22 52 1
1 {} {0.676456026826 0.621099049056 0.468893895384} H23 53 1
1 {} {0.612152501344 0.626064826603 0.302152841963} H24 54 1
1 {} {0.547039419778 0.572994064212 0.560431389731} H25 55 1
1 {} {0.530609858111 0.542609936801 0.457174732883} H26 56 1
1 {} {0.531983433761 0.631020371205 0.47306339118} H27 57 1
1 {} {0.591131808402 0.827057141168 0.451769010316} H28 58 1
1 {} {0.593926200436 0.782197988059 0.554166258789} H29 59 1
1 {} {0.559809486457 0.75256660293 0.466023728303} H30 60 1
1 {} {0.643167724793 0.752767672212 0.288021302222} H31 61 1
1 {} {0.687425906032 0.802667206441 0.496747990152} H32 62 1
1 {} {0.64415466236 0.418110704582 0.333121956801} H33 63 1
1 {} {0.671850217408 0.402852557791 0.484648602191} H34 64 1
1 {} {0.52608200724 0.28976934672 0.392318237781} H35 65 1
1 {} {0.559615040367 0.364486940423 0.280137281541} H36 66 1
1 {} {0.525470660884 0.417070365571 0.561365644631} H37 67 1
1 {} {0.545432658292 0.298085426576 0.566239647397} H38 68 1
1 {} {0.604369424244 0.43472840981 0.65636154856} H39 69 1
1 {} {0.624841390769 0.357337160009 0.654557320175} H40 70 1
1 {} {0.627419550822 0.270101661738 0.277698712514} H41 71 1
1 {} {0.612302032377 0.221066523085 0.363282931118} 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
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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@data
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