iterations/neb0_image06_iter70.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 {} {0.217699801198 0.526248061315 0.32985219407} C1 1 1
14 {} {0.270802350868 0.488714177936 0.288042764609} Si1 2 1
14 {} {0.171069517086 0.53495685455 0.249650100071} Si2 3 1
8 {} {0.283886991189 0.519149371018 0.189026910535} O1 4 1
8 {} {0.308349037804 0.512851776973 0.361598665254} O2 5 1
6 {} {0.270149484028 0.395663295961 0.283101087783} C2 6 1
6 {} {0.139793646599 0.455039198591 0.231445270648} C3 7 1
8 {} {0.195582152674 0.562330701181 0.156082445347} O3 8 1
8 {} {0.135311266302 0.594945134695 0.278549175406} O4 9 1
14 {} {0.360279440261 0.537958099839 0.363544301032} Si3 10 1
7 {} {0.393135620228 0.471573980822 0.4005590353} N1 11 1
14 {} {0.444338660386 0.469964599155 0.346732357989} Si4 12 1
14 {} {0.376359220038 0.42002458495 0.489196716288} Si5 13 1
7 {} {0.348394063352 0.459300966232 0.574494709807} N2 14 1
7 {} {0.454180547745 0.554637205988 0.330264741396} N3 15 1
1 {} {0.206547080576 0.498011218072 0.38890309647} H1 16 1
1 {} {0.226278077131 0.576964740509 0.353435968523} H2 17 1
1 {} {0.259237819628 0.542195665489 0.159323284624} H3 18 1
1 {} {0.264824670706 0.372549062171 0.34871727846} H4 19 1
1 {} {0.301809155421 0.376514848581 0.256339838804} H5 20 1
1 {} {0.243476761461 0.378718500837 0.238127308021} H6 21 1
1 {} {0.113226051264 0.461513282857 0.181513510308} H7 22 1
1 {} {0.124212496333 0.43800310828 0.294021780677} H8 23 1
1 {} {0.161863719641 0.41464124498 0.208209801591} H9 24 1
1 {} {0.176894941401 0.58443162449 0.112445068999} H10 25 1
1 {} {0.107303960316 0.581270508583 0.304521564439} H11 26 1
1 {} {0.375960392864 0.558557407525 0.273376595685} H12 27 1
1 {} {0.363097295812 0.596181953528 0.426166127138} H13 28 1
1 {} {0.477484320692 0.436600069133 0.405441592963} H14 29 1
1 {} {0.447148045911 0.436532519428 0.258205062672} H15 30 1
1 {} {0.345094665028 0.369000029737 0.453721738592} H16 31 1
1 {} {0.416784096666 0.38807993085 0.527701579731} H17 32 1
1 {} {0.316632880665 0.475430342552 0.564344552545} H18 33 1
1 {} {0.364230299518 0.489574562333 0.61868303913} H19 34 1
1 {} {0.485899112199 0.568815586638 0.314116812529} H20 35 1
1 {} {0.442387492983 0.585934843205 0.377379627759} H21 36 1
6 {} {0.651746778751 0.642997816011 0.482486962306} C4 37 1
14 {} {0.611272748968 0.577120753931 0.443936638233} Si6 38 1
14 {} {0.642519315101 0.728259343474 0.435724910412} Si7 39 1
8 {} {0.595396694702 0.586805739786 0.338475068951} O5 40 1
8 {} {0.630101949604 0.500799940362 0.458570511343} O6 41 1
6 {} {0.559940921518 0.581619620751 0.513353464714} C5 42 1
6 {} {0.593075114567 0.775464314444 0.480522281588} C6 43 1
8 {} {0.637848314796 0.715420026426 0.326058595832} O7 44 1
8 {} {0.687919186924 0.774538207736 0.449568547638} O8 45 1
14 {} {0.634782608232 0.421992447429 0.431422034809} Si8 46 1
7 {} {0.587727070128 0.371962231816 0.447659261388} N4 47 1
14 {} {0.568368395207 0.322484712265 0.361320315029} Si9 48 1
14 {} {0.563394307914 0.367533101128 0.556264855467} Si10 49 1
7 {} {0.598997925258 0.386029753111 0.642685708115} N5 50 1
7 {} {0.602494148433 0.259266241943 0.322002082483} N6 51 1
1 {} {0.645517581839 0.644038866038 0.554986595407} H22 52 1
1 {} {0.687093863972 0.63026111722 0.474243647572} H23 53 1
1 {} {0.609159127642 0.624315255668 0.306785852094} H24 54 1
1 {} {0.5652461467 0.586461945343 0.584932197934} H25 55 1
1 {} {0.544398177595 0.532197034554 0.50115635527} H26 56 1
1 {} {0.537055302396 0.619962360137 0.490122010975} H27 57 1
1 {} {0.591859057499 0.826005775425 0.451265856317} H28 58 1
1 {} {0.594773040637 0.781912966065 0.553317114336} H29 59 1
1 {} {0.56075200503 0.751963973669 0.465793250447} H30 60 1
1 {} {0.64350385281 0.752823475823 0.286423539055} H31 61 1
1 {} {0.688034670075 0.806198541826 0.498691782727} H32 62 1
1 {} {0.644567132339 0.416603990963 0.333264511458} H33 63 1
1 {} {0.673320732207 0.399275873619 0.484889415514} H34 64 1
1 {} {0.526360055119 0.289802867546 0.393276097177} H35 65 1
1 {} {0.559788931519 0.365056148584 0.280455008589} H36 66 1
1 {} {0.526037209566 0.415970682247 0.564557928165} H37 67 1
1 {} {0.546077806887 0.297450112475 0.566650232434} H38 68 1
1 {} {0.60439966758 0.434182566645 0.657995039302} H39 69 1
1 {} {0.625821090172 0.357723033965 0.655906240397} H40 70 1
1 {} {0.626991267115 0.269934099124 0.276812499268} H41 71 1
1 {} {0.611610598142 0.219989048574 0.361395606797} 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}}}
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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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Type string atom
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@data
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