iterations/neb0_image01_iter69.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 {} {0.202689850924 0.529119318504 0.305699086432} C1 1 1
14 {} {0.256377563346 0.491923165906 0.263657242315} Si1 2 1
14 {} {0.15598214947 0.537695741667 0.224884540826} Si2 3 1
8 {} {0.269091946949 0.525295691759 0.165932088984} O1 4 1
8 {} {0.296309250394 0.512366743673 0.334816091296} O2 5 1
6 {} {0.25444006541 0.398752195402 0.256772275056} C2 6 1
6 {} {0.124183185451 0.457973116918 0.206859550325} C3 7 1
8 {} {0.180227662614 0.563656221555 0.130348189353} O3 8 1
8 {} {0.12020366504 0.598776749597 0.251670870382} O4 9 1
14 {} {0.347909365648 0.541621051385 0.339761065617} Si3 10 1
7 {} {0.382610861319 0.47823774933 0.381739983709} N1 11 1
14 {} {0.437143969305 0.47689241672 0.340714881295} Si4 12 1
14 {} {0.362199315321 0.423917785751 0.464761928413} Si5 13 1
7 {} {0.333221197278 0.462142104571 0.549512542123} N2 14 1
7 {} {0.459306988636 0.55681082112 0.346414106281} N3 15 1
1 {} {0.19097295078 0.500503802272 0.364142048664} H1 16 1
1 {} {0.210427841833 0.580136276658 0.329578043763} H2 17 1
1 {} {0.243457443829 0.545190869745 0.135124995544} H3 18 1
1 {} {0.249281609817 0.376093810479 0.322656825794} H4 19 1
1 {} {0.286150342868 0.379818556206 0.230082101179} H5 20 1
1 {} {0.227680099728 0.381853116636 0.212189997284} H6 21 1
1 {} {0.0976047968492 0.464178573103 0.156731633004} H7 22 1
1 {} {0.108668541306 0.440252371667 0.269195575467} H8 23 1
1 {} {0.146689214991 0.418109662018 0.183329644322} H9 24 1
1 {} {0.161812953104 0.586583688968 0.0872369543527} H10 25 1
1 {} {0.0922443743168 0.586554824267 0.277507117707} H11 26 1
1 {} {0.364450443674 0.561434363894 0.249773157732} H12 27 1
1 {} {0.346668600036 0.600323964862 0.401119529296} H13 28 1
1 {} {0.461117940942 0.424409636495 0.393450734031} H14 29 1
1 {} {0.439232819665 0.459573054081 0.243381183937} H15 30 1
1 {} {0.330909944507 0.375276725328 0.42405910975} H16 31 1
1 {} {0.401608490045 0.390194047804 0.503533547618} H17 32 1
1 {} {0.301419276177 0.478403334694 0.538681399402} H18 33 1
1 {} {0.349059107395 0.492345696244 0.593488108261} H19 34 1
1 {} {0.481986200721 0.571393704215 0.300707377127} H20 35 1
1 {} {0.464980899027 0.578838239411 0.407608794881} H21 36 1
6 {} {0.657715370695 0.636833102351 0.507027614654} C4 37 1
14 {} {0.618152854628 0.572883830099 0.459231042112} Si6 38 1
14 {} {0.655316587476 0.723338338656 0.461967753167} Si7 39 1
8 {} {0.615857912691 0.58114652621 0.349569914441} O5 40 1
8 {} {0.637892423117 0.497928698497 0.483724720027} O6 41 1
6 {} {0.561134112244 0.578937270331 0.508284723738} C5 42 1
6 {} {0.607754655262 0.773862173138 0.506837712731} C6 43 1
8 {} {0.650908452013 0.712568546306 0.351683426649} O7 44 1
8 {} {0.702856618303 0.764564011284 0.477898849716} O8 45 1
14 {} {0.648476135143 0.420095001351 0.455431694766} Si8 46 1
7 {} {0.603207323786 0.368234169437 0.474225064706} N4 47 1
14 {} {0.58361575638 0.318756679455 0.385315656177} Si9 48 1
14 {} {0.57837095285 0.364586897907 0.579225824848} Si10 49 1
7 {} {0.61388510904 0.383664026494 0.667177307385} N5 50 1
7 {} {0.618425644547 0.256078084322 0.34786850192} N6 51 1
1 {} {0.653653400902 0.638356636703 0.580141879243} H22 52 1
1 {} {0.691729129513 0.617786092524 0.494712926719} H23 53 1
1 {} {0.628314838804 0.623421394587 0.327705626328} H24 54 1
1 {} {0.561379241594 0.569038115421 0.580422890919} H25 55 1
1 {} {0.539162591828 0.541907369235 0.476371198849} H26 56 1
1 {} {0.546678317846 0.628874387728 0.497268711604} H27 57 1
1 {} {0.606966775554 0.824301171347 0.477185481025} H28 58 1
1 {} {0.60983761689 0.779331592707 0.579944826607} H29 59 1
1 {} {0.57567726557 0.749517918749 0.491428520604} H30 60 1
1 {} {0.659187207034 0.749905527545 0.313641894367} H31 61 1
1 {} {0.703234462799 0.7998445712 0.522777956359} H32 62 1
1 {} {0.660115394893 0.415299220137 0.358922367018} H33 63 1
1 {} {0.687579007978 0.39989990201 0.510423999446} H34 64 1
1 {} {0.541836541829 0.286970602285 0.418013267881} H35 65 1
1 {} {0.575455284401 0.361953369832 0.30547852873} H36 66 1
1 {} {0.541218806103 0.413846359288 0.5863953248} H37 67 1
1 {} {0.561470619784 0.295122032987 0.59197329196} H38 68 1
1 {} {0.62021368212 0.431844498453 0.682073533708} H39 69 1
1 {} {0.640669260701 0.354442351174 0.680254159242} H40 70 1
1 {} {0.643345709198 0.267210174371 0.303107539506} H41 71 1
1 {} {0.628061860596 0.218303153095 0.388972069308} 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end