iterations/neb0_image06_iter56.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_image06
@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 {} {0.217446858761 0.526369303237 0.329395183616} C1 1 1
14 {} {0.271345629213 0.489233756685 0.288178003327} Si1 2 1
14 {} {0.171028927144 0.534710185005 0.249266791626} Si2 3 1
8 {} {0.283714231352 0.519195997426 0.188549283019} O1 4 1
8 {} {0.309354646056 0.512730205397 0.360397012664} O2 5 1
6 {} {0.269886336044 0.39582774128 0.282582628543} C2 6 1
6 {} {0.139576243767 0.455046166913 0.231086861548} C3 7 1
8 {} {0.195435752228 0.562335829907 0.155615762125} O3 8 1
8 {} {0.135150292844 0.595070631037 0.278232739298} O4 9 1
14 {} {0.360788468716 0.53863667933 0.362755210612} Si3 10 1
7 {} {0.393465735867 0.472144311174 0.401530049759} N1 11 1
14 {} {0.445210593378 0.471944030688 0.348604420846} Si4 12 1
14 {} {0.376414905206 0.420022728944 0.487710388527} Si5 13 1
7 {} {0.348138599783 0.458908427272 0.574911850124} N2 14 1
7 {} {0.453230045457 0.555902023722 0.331188251963} N3 15 1
1 {} {0.206369145949 0.498050952444 0.388447546853} H1 16 1
1 {} {0.226060324339 0.577022544757 0.353144273161} H2 17 1
1 {} {0.258926716385 0.542410839569 0.158889986543} H3 18 1
1 {} {0.264563829312 0.37247749894 0.348303495814} H4 19 1
1 {} {0.301595580468 0.376478645192 0.255771002336} H5 20 1
1 {} {0.24312319095 0.378882172226 0.2375348356} H6 21 1
1 {} {0.113066294846 0.461628154382 0.181326845282} H7 22 1
1 {} {0.123992796331 0.438067325506 0.293539313761} H8 23 1
1 {} {0.161545500363 0.414625281578 0.207840466319} H9 24 1
1 {} {0.176709239234 0.58435035572 0.112147808748} H10 25 1
1 {} {0.107144685677 0.581459982024 0.303934019733} H11 26 1
1 {} {0.376969213947 0.55852428596 0.273913126361} H12 27 1
1 {} {0.362654242017 0.596738246705 0.426136586422} H13 28 1
1 {} {0.476256162861 0.435730938372 0.405366263727} H14 29 1
1 {} {0.448260278273 0.437216261811 0.255835644514} H15 30 1
1 {} {0.345186753039 0.369827976333 0.452846578546} H16 31 1
1 {} {0.416609259553 0.387780207548 0.528056221459} H17 32 1
1 {} {0.316491520137 0.475806132225 0.564123677116} H18 33 1
1 {} {0.3636470309 0.4900581482 0.618721988814} H19 34 1
1 {} {0.485286577225 0.565726659416 0.316109987139} H20 35 1
1 {} {0.443381174666 0.58473541484 0.381434472605} H21 36 1
6 {} {0.651279484994 0.641430223162 0.48266714932} C4 37 1
14 {} {0.61121239486 0.578143721002 0.443339305975} Si6 38 1
14 {} {0.642521894186 0.72745954912 0.436673602314} Si7 39 1
8 {} {0.595916594941 0.586878652161 0.338086006668} O5 40 1
8 {} {0.629015596831 0.50138585284 0.459573420143} O6 41 1
6 {} {0.560242145618 0.580673276844 0.512941423479} C5 42 1
6 {} {0.592971572526 0.775805710888 0.480906835653} C6 43 1
8 {} {0.637777703817 0.715281722849 0.326183827328} O7 44 1
8 {} {0.688346910979 0.77343785315 0.450280247462} O8 45 1
14 {} {0.634625112205 0.421989040904 0.429614752092} Si8 46 1
7 {} {0.588338050651 0.372862793137 0.452102090745} N4 47 1
14 {} {0.567460725862 0.321787525679 0.358558292043} Si9 48 1
14 {} {0.56388892996 0.366269144275 0.555447774227} Si10 49 1
7 {} {0.597748683512 0.385392057863 0.640823545798} N5 50 1
7 {} {0.603218018766 0.258483450094 0.322216292077} N6 51 1
1 {} {0.644156029082 0.643127125979 0.554753671846} H22 52 1
1 {} {0.687058557355 0.62950058958 0.474523321369} H23 53 1
1 {} {0.609652688079 0.623769448145 0.306615641484} H24 54 1
1 {} {0.563813709214 0.585795736681 0.585284673103} H25 55 1
1 {} {0.545733870536 0.532676128667 0.495786316218} H26 56 1
1 {} {0.537099164297 0.621980071811 0.488035560798} H27 57 1
1 {} {0.591818570477 0.82643356683 0.451926012235} H28 58 1
1 {} {0.594902816027 0.782044721385 0.553855671859} H29 59 1
1 {} {0.560490680076 0.752474734153 0.466496977463} H30 60 1
1 {} {0.643819817584 0.752795123851 0.286631761714} H31 61 1
1 {} {0.68815252506 0.805693832695 0.49927435534} H32 62 1
1 {} {0.644660174993 0.416919757156 0.334626772258} H33 63 1
1 {} {0.673494520845 0.40022743407 0.485967088818} H34 64 1
1 {} {0.526704777534 0.289639002201 0.393610402711} H35 65 1
1 {} {0.560229337461 0.364442550067 0.281761467491} H36 66 1
1 {} {0.526016847817 0.41648602422 0.565254183252} H37 67 1
1 {} {0.546230929666 0.297778556715 0.567344164675} H38 68 1
1 {} {0.604942861582 0.435941384283 0.65900038546} H39 69 1
1 {} {0.626945440056 0.356671386466 0.656961064795} H40 70 1
1 {} {0.627171367057 0.269780238478 0.277617680198} H41 71 1
1 {} {0.611992652741 0.220169012752 0.361637420277} 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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Atom1 reference AsymmetricAtom
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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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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