./iterations/neb0_image01_iter14.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 {} {0.20249476245 0.529200647165 0.305656214109} C1 1 1
14 {} {0.256424089142 0.492204051907 0.263845019937} Si1 2 1
14 {} {0.155810353882 0.537672194826 0.224651594274} Si2 3 1
8 {} {0.269042482871 0.525351115384 0.166061904397} O1 4 1
8 {} {0.296438350064 0.512415926302 0.334767331655} O2 5 1
6 {} {0.254479976559 0.399028018043 0.256818572979} C2 6 1
6 {} {0.124271769591 0.45797096658 0.20692205236} C3 7 1
8 {} {0.180320778413 0.563453823655 0.130363311317} O3 8 1
8 {} {0.120480606643 0.598817977263 0.25161537371} O4 9 1
14 {} {0.347909011001 0.541410995168 0.339870096684} Si3 10 1
7 {} {0.38266696633 0.478511799616 0.381531368886} N1 11 1
14 {} {0.437099841261 0.476924123688 0.340704102212} Si4 12 1
14 {} {0.362280664936 0.42428570594 0.464296868313} Si5 13 1
7 {} {0.333137271403 0.462084610303 0.549715407795} N2 14 1
7 {} {0.459072065995 0.556638079577 0.346894408153} N3 15 1
1 {} {0.190896662619 0.500571814553 0.364126360908} H1 16 1
1 {} {0.210353045721 0.580025186393 0.329824986788} H2 17 1
1 {} {0.243506880286 0.545423698668 0.135288242898} H3 18 1
1 {} {0.249324136759 0.376034091867 0.322651009818} H4 19 1
1 {} {0.286196180866 0.379985866462 0.230058419818} H5 20 1
1 {} {0.22770453316 0.381918902365 0.212140697596} H6 21 1
1 {} {0.097753983785 0.46415903704 0.156866616195} H7 22 1
1 {} {0.1087383361 0.440222136455 0.269109197639} H8 23 1
1 {} {0.146680142699 0.418164114117 0.18330556257} H9 24 1
1 {} {0.161827671645 0.586598933792 0.0871939121889} H10 25 1
1 {} {0.0920909250522 0.586460519128 0.277663527849} H11 26 1
1 {} {0.36429163358 0.561375043299 0.250033375201} H12 27 1
1 {} {0.346769659364 0.60022721744 0.400934879152} H13 28 1
1 {} {0.461085077453 0.424513602558 0.393257817711} H14 29 1
1 {} {0.439190435137 0.459616701525 0.243923807943} H15 30 1
1 {} {0.330788373632 0.375134303495 0.42405974817} H16 31 1
1 {} {0.401735748832 0.390036668433 0.503619494365} H17 32 1
1 {} {0.301518113782 0.47857708007 0.538799265589} H18 33 1
1 {} {0.349130687404 0.492489909038 0.593725128845} H19 34 1
1 {} {0.48192201569 0.571597620359 0.300893167001} H20 35 1
1 {} {0.464921674703 0.578827286215 0.406799610618} H21 36 1
6 {} {0.657678056633 0.636644593513 0.507015382629} C4 37 1
14 {} {0.618185857176 0.572815232316 0.459116294511} Si6 38 1
14 {} {0.655320661791 0.723279648236 0.462140457176} Si7 39 1
8 {} {0.615948219526 0.581063712933 0.349455859649} O5 40 1
8 {} {0.63792248095 0.498063139536 0.483427179737} O6 41 1
6 {} {0.561078223576 0.578929106912 0.508184516098} C5 42 1
6 {} {0.607744649418 0.773749224819 0.506891477345} C6 43 1
8 {} {0.651089799658 0.712511292154 0.351671335663} O7 44 1
8 {} {0.70290614264 0.764682370389 0.477816032526} O8 45 1
14 {} {0.648517886583 0.420196319458 0.455513420211} Si8 46 1
7 {} {0.603164987515 0.367998506962 0.473616176855} N4 47 1
14 {} {0.583599732748 0.31879047753 0.385109808934} Si9 48 1
14 {} {0.578507705 0.364672504392 0.580071736773} Si10 49 1
7 {} {0.613692894489 0.383431011582 0.6670742489} N5 50 1
7 {} {0.618646369919 0.256099545209 0.34781803515} N6 51 1
1 {} {0.653562121716 0.638182389031 0.580100245511} H22 52 1
1 {} {0.691747857398 0.617876490963 0.49456958855} H23 53 1
1 {} {0.628222066476 0.623443511519 0.327620795332} H24 54 1
1 {} {0.561227767865 0.568985652529 0.580325951051} H25 55 1
1 {} {0.539001714639 0.541994462079 0.476391828089} H26 56 1
1 {} {0.546647074121 0.62888404268 0.497325491115} H27 57 1
1 {} {0.606986845393 0.82417616475 0.477492001173} H28 58 1
1 {} {0.609799894413 0.779261987412 0.579839355535} H29 59 1
1 {} {0.575678154883 0.749581229747 0.491697942981} H30 60 1
1 {} {0.659067158389 0.749931437844 0.313724726608} H31 61 1
1 {} {0.703289169622 0.799696827569 0.522458742861} H32 62 1
1 {} {0.660047320669 0.415114404684 0.358752571058} H33 63 1
1 {} {0.687700450094 0.399780651206 0.510314063284} H34 64 1
1 {} {0.541838458303 0.2867872201 0.417959189269} H35 65 1
1 {} {0.575449734577 0.361635123474 0.305510127848} H36 66 1
1 {} {0.541294011963 0.4140528136 0.586300659035} H37 67 1
1 {} {0.561304076237 0.295230420535 0.591798179298} H38 68 1
1 {} {0.620284817897 0.432035212648 0.681981397103} H39 69 1
1 {} {0.640728210091 0.354345271903 0.68016817609} H40 70 1
1 {} {0.643255491596 0.267151060748 0.303533684881} H41 71 1
1 {} {0.62818688521 0.218300128375 0.389032990785} 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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@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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