iterations/neb0_image09_iter2.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_image09
@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 {} {0.223149352731 0.525377342814 0.339092747654} C1 1 1
14 {} {0.277091861314 0.488412408582 0.29724323942} Si1 2 1
14 {} {0.17644385181 0.533902131659 0.258122441826} Si2 3 1
8 {} {0.289714221606 0.52162505386 0.199501971186} O1 4 1
8 {} {0.317033754572 0.508679899007 0.368260979903} O2 5 1
6 {} {0.275115354402 0.395213749716 0.290231870964} C2 6 1
6 {} {0.144916888976 0.454174375883 0.24034157271} C3 7 1
8 {} {0.200947115152 0.559696021807 0.163818727711} O3 8 1
8 {} {0.141098191778 0.595069448741 0.284952056127} O4 9 1
14 {} {0.36853657061 0.537587166674 0.373306345895} Si3 10 1
7 {} {0.403281089431 0.474680827629 0.414950972966} N1 11 1
14 {} {0.457708707701 0.473157849134 0.374082892787} Si4 12 1
14 {} {0.38289563972 0.420497737128 0.497737094373} Si5 13 1
7 {} {0.353781059571 0.458330529095 0.583150442165} N2 14 1
7 {} {0.479589823519 0.552850306692 0.380148631933} N3 15 1
1 {} {0.211531250825 0.496784327964 0.3975996689} H1 16 1
1 {} {0.230963715382 0.576215715619 0.363294819773} H2 17 1
1 {} {0.264132428172 0.541611748408 0.168761383277} H3 18 1
1 {} {0.269959831058 0.37227993115 0.356120023031} H4 19 1
1 {} {0.306841350773 0.376241572908 0.2634347828} H5 20 1
1 {} {0.248339478625 0.378117691872 0.245519673473} H6 21 1
1 {} {0.118394788778 0.460335533547 0.190293281809} H7 22 1
1 {} {0.1293842019 0.436409310813 0.302512666931} H8 23 1
1 {} {0.167324796231 0.414375716895 0.216715521214} H9 24 1
1 {} {0.18246979304 0.582806692756 0.120578407378} H10 25 1
1 {} {0.112721653914 0.582692420763 0.311059835436} H11 26 1
1 {} {0.384931937057 0.557578179121 0.283375131044} H12 27 1
1 {} {0.367402809692 0.596475282835 0.434399465225} H13 28 1
1 {} {0.481738350131 0.420733726698 0.426724585153} H14 29 1
1 {} {0.459830552385 0.455829595484 0.277293819154} H15 30 1
1 {} {0.351408947055 0.371325751284 0.457486104447} H16 31 1
1 {} {0.422362183076 0.386260806183 0.537060823159} H17 32 1
1 {} {0.322158185587 0.474788903493 0.572216343184} H18 33 1
1 {} {0.36980501426 0.4886935149 0.62718216957} H19 34 1
1 {} {0.502555527777 0.567811883806 0.334230534754} H20 35 1
1 {} {0.485448101259 0.575044681511 0.440203894872} H21 36 1
6 {} {0.637050293249 0.640426538495 0.473608652367} C4 37 1
14 {} {0.597552725432 0.576595198777 0.425708100354} Si6 38 1
14 {} {0.634679664351 0.727061403804 0.428747555524} Si7 39 1
8 {} {0.595285075415 0.584862976538 0.316026790457} O5 40 1
8 {} {0.617240153114 0.501825274232 0.449947418261} O6 41 1
6 {} {0.5405461794 0.582756071361 0.474833161185} C5 42 1
6 {} {0.587104503544 0.77751542257 0.473459549568} C6 43 1
8 {} {0.630359019164 0.716330425456 0.318291760926} O7 44 1
8 {} {0.682325336293 0.768420804875 0.444421467923} O8 45 1
14 {} {0.627866840754 0.423970969669 0.422055909384} Si8 46 1
7 {} {0.582531645565 0.371774628778 0.44018149606} N4 47 1
14 {} {0.562974479512 0.322573773663 0.35166402134} Si9 48 1
14 {} {0.557872401368 0.368481500692 0.546688412311} Si10 49 1
7 {} {0.59307482978 0.387231987553 0.633631371769} N5 50 1
7 {} {0.598024659035 0.259882517596 0.314405243532} N6 51 1
1 {} {0.632906639433 0.641966557842 0.546687297306} H22 52 1
1 {} {0.671108695115 0.621603801218 0.461152781053} H23 53 1
1 {} {0.607588234403 0.627229246748 0.294228227855} H24 54 1
1 {} {0.540643392789 0.572763009563 0.546862551789} H25 55 1
1 {} {0.518467256011 0.54574913139 0.443000478406} H26 56 1
1 {} {0.526038383578 0.632709159853 0.463892660949} H27 57 1
1 {} {0.586358430621 0.827953456262 0.444088179259} H28 58 1
1 {} {0.589169167494 0.783039086361 0.546390934773} H29 59 1
1 {} {0.555042602124 0.753346967047 0.458259715396} H30 60 1
1 {} {0.638410585983 0.753706274139 0.280340211632} H31 61 1
1 {} {0.682654725106 0.803470556605 0.489037723279} H32 62 1
1 {} {0.639412918242 0.41890321428 0.325326874289} H33 63 1
1 {} {0.667044041544 0.403583569102 0.47684272526} H34 64 1
1 {} {0.521205004804 0.290542224897 0.384556395753} H35 65 1
1 {} {0.554818088012 0.365427818925 0.272089044329} H36 66 1
1 {} {0.520691063824 0.417870622639 0.552864760707} H37 67 1
1 {} {0.540654872143 0.299080212542 0.558386425828} H38 68 1
1 {} {0.599656432563 0.435824053736 0.648592673686} H39 69 1
1 {} {0.620085130419 0.358122370285 0.646719752347} H40 70 1
1 {} {0.62264489598 0.27093092626 0.270157672722} H41 71 1
1 {} {0.607581111587 0.222103361321 0.355655207898} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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