iterations/neb0_image06_iter6.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 {} {0.215462306422 0.526808874193 0.326651344006} C1 1 1
14 {} {0.269411234205 0.489825536632 0.284854946644} Si1 2 1
14 {} {0.168770812008 0.535280865421 0.245642736478} Si2 3 1
8 {} {0.282006392856 0.522957197598 0.18704549403} O1 4 1
8 {} {0.30939581529 0.510141737679 0.355782214236} O2 5 1
6 {} {0.267442489045 0.396648856766 0.277810325324} C2 6 1
6 {} {0.137226774641 0.455579922176 0.227906374299} C3 7 1
8 {} {0.193281811268 0.561156843723 0.151406239309} O3 8 1
8 {} {0.133425968702 0.596390746552 0.272575887617} O4 9 1
14 {} {0.360903857626 0.538998412333 0.360929902156} Si3 10 1
7 {} {0.395653831854 0.476103679116 0.402518551686} N1 11 1
14 {} {0.449568325425 0.474413216909 0.361072298466} Si4 12 1
14 {} {0.375163116366 0.422015500886 0.485505155691} Si5 13 1
7 {} {0.346107557509 0.459698111052 0.570717849346} N2 14 1
7 {} {0.470785713325 0.554108677344 0.366260077855} N3 15 1
1 {} {0.203865298947 0.498197300114 0.385126717764} H1 16 1
1 {} {0.223309226045 0.577626017023 0.350834507283} H2 17 1
1 {} {0.256471408157 0.543026379031 0.15630311495} H3 18 1
1 {} {0.262289121206 0.373670448784 0.343659151664} H4 19 1
1 {} {0.299166448726 0.37761876261 0.251043379809} H5 20 1
1 {} {0.240670229621 0.37953417837 0.233126989019} H6 21 1
1 {} {0.11071697494 0.46176694841 0.177857610383} H7 22 1
1 {} {0.121703281918 0.437827949743 0.29010106186} H8 23 1
1 {} {0.159650326463 0.415780649851 0.204291804432} H9 24 1
1 {} {0.174790599011 0.584215370327 0.108179038217} H10 25 1
1 {} {0.105050164271 0.584083204452 0.298652239524} H11 26 1
1 {} {0.377244053816 0.558997530755 0.271035457943} H12 27 1
1 {} {0.359732992838 0.597851460324 0.421931785851} H13 28 1
1 {} {0.474089307788 0.422293061998 0.414241601129} H14 29 1
1 {} {0.452189472288 0.457167415175 0.26488206474} H15 30 1
1 {} {0.343750592109 0.372746482353 0.445050798271} H16 31 1
1 {} {0.414702581105 0.38765979983 0.524589741224} H17 32 1
1 {} {0.314501603416 0.476197644015 0.559784622295} H18 33 1
1 {} {0.362096850654 0.490087693304 0.614690237764} H19 34 1
1 {} {0.494797519354 0.569225750655 0.321934433359} H20 35 1
1 {} {0.476867385988 0.576565682584 0.426230810111} H21 36 1
6 {} {0.644753944251 0.638987806785 0.485961463109} C4 37 1
14 {} {0.605389628643 0.575234861081 0.438505530445} Si6 38 1
14 {} {0.642397021979 0.725664158839 0.441190156086} Si7 39 1
8 {} {0.602834472383 0.583433224694 0.328420334156} O5 40 1
8 {} {0.62493078173 0.500524431691 0.462400527928} O6 41 1
6 {} {0.548963989889 0.581376634405 0.488565140066} C5 42 1
6 {} {0.594787153742 0.776136477778 0.485876600845} C6 43 1
8 {} {0.638080172967 0.714869153046 0.330662903639} O7 44 1
8 {} {0.689935497409 0.767011224863 0.456861342425} O8 45 1
14 {} {0.63548229116 0.422450827755 0.434392461428} Si8 46 1
7 {} {0.590269242177 0.370489315778 0.453008536959} N4 47 1
14 {} {0.570761543402 0.320882741857 0.364026735459} Si9 48 1
14 {} {0.565291896398 0.367039528998 0.558406316936} Si10 49 1
7 {} {0.600841890536 0.385844933956 0.64607614333} N5 50 1
7 {} {0.60564786775 0.258488702578 0.32679813834} N6 51 1
1 {} {0.640581673257 0.640550370931 0.559084776797} H22 52 1
1 {} {0.678797473652 0.62025160449 0.473578063102} H23 53 1
1 {} {0.615272237412 0.625856372153 0.306632661696} H24 54 1
1 {} {0.548483052169 0.571502629574 0.559799420154} H25 55 1
1 {} {0.527495903536 0.544200440208 0.456638466838} H26 56 1
1 {} {0.533848797609 0.631278164838 0.476473522414} H27 57 1
1 {} {0.594022319619 0.826542782526 0.456502381628} H28 58 1
1 {} {0.596837292848 0.781634992526 0.558839002074} H29 59 1
1 {} {0.562705840679 0.75195989871 0.47069762161} H30 60 1
1 {} {0.646090904806 0.752306526044 0.292736729918} H31 61 1
1 {} {0.690327509894 0.802061275877 0.501449930353} H32 62 1
1 {} {0.647089817608 0.417520074058 0.337751180016} H33 63 1
1 {} {0.674734303018 0.402211197708 0.489324398131} H34 64 1
1 {} {0.528892991047 0.289184610891 0.396997798345} H35 65 1
1 {} {0.562485033501 0.364050826408 0.284537853789} H36 66 1
1 {} {0.528383778098 0.416454070314 0.565499766503} H37 67 1
1 {} {0.548346127275 0.297629184004 0.570924691263} H38 68 1
1 {} {0.607327395713 0.434479903211 0.661102418693} H39 69 1
1 {} {0.627827353293 0.356659360351 0.65925926182} H40 70 1
1 {} {0.630284410942 0.269533087051 0.282596677305} H41 71 1
1 {} {0.615214811419 0.220733657127 0.368002595834} 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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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