iterations/neb0_image01_iter44.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 {} {0.202574595959 0.529347010914 0.305334322829} C1 1 1
14 {} {0.256354702361 0.49192947771 0.26365329138} Si1 2 1
14 {} {0.155888835334 0.537532254844 0.224475638164} Si2 3 1
8 {} {0.26876620265 0.524409911524 0.165383982561} O1 4 1
8 {} {0.29673351799 0.511851498237 0.333956762327} O2 5 1
6 {} {0.254390721106 0.39878490049 0.257004617253} C2 6 1
6 {} {0.124175928933 0.458022446911 0.206942919971} C3 7 1
8 {} {0.180246652882 0.563086930342 0.129973625954} O3 8 1
8 {} {0.120730418445 0.598487922367 0.252592652299} O4 9 1
14 {} {0.348022428417 0.541446025617 0.339786680724} Si3 10 1
7 {} {0.382872624314 0.478782063008 0.381864131915} N1 11 1
14 {} {0.437246246204 0.476782196458 0.340919724724} Si4 12 1
14 {} {0.362409721147 0.424251177958 0.464272086964} Si5 13 1
7 {} {0.332961064399 0.461718735171 0.549621982602} N2 14 1
7 {} {0.459351974654 0.556353165552 0.347360351071} N3 15 1
1 {} {0.190874895913 0.500735472559 0.363716358694} H1 16 1
1 {} {0.210558728736 0.580218721946 0.329186387876} H2 17 1
1 {} {0.243551581749 0.545540407199 0.134737278073} H3 18 1
1 {} {0.249204017421 0.375536646976 0.322604417686} H4 19 1
1 {} {0.286068767322 0.379534009179 0.23039989876} H5 20 1
1 {} {0.227587127576 0.381914055725 0.212324847553} H6 21 1
1 {} {0.0976966015773 0.464514746791 0.156843307261} H7 22 1
1 {} {0.108562329592 0.440549755589 0.269198738466} H8 23 1
1 {} {0.146443884537 0.418020708869 0.183393742947} H9 24 1
1 {} {0.16168777612 0.586735468128 0.0873570638933} H10 25 1
1 {} {0.0921474404425 0.585981948079 0.277984907128} H11 26 1
1 {} {0.364435675367 0.561623524949 0.250385103613} H12 27 1
1 {} {0.346693236097 0.600034977235 0.400765385925} H13 28 1
1 {} {0.460977027492 0.424062373122 0.392927962096} H14 29 1
1 {} {0.439154708968 0.459509080649 0.244227131081} H15 30 1
1 {} {0.33098743265 0.375226762979 0.423726005011} H16 31 1
1 {} {0.401873824214 0.389874005909 0.503335266936} H17 32 1
1 {} {0.301386744503 0.478202752187 0.538414420245} H18 33 1
1 {} {0.348776710504 0.492594395278 0.593407716111} H19 34 1
1 {} {0.482106604751 0.57149631391 0.301106411681} H20 35 1
1 {} {0.465333751981 0.578877463083 0.406772305477} H21 36 1
6 {} {0.657680752264 0.637049640052 0.506991754358} C4 37 1
14 {} {0.618230993594 0.572951160906 0.459552727042} Si6 38 1
14 {} {0.655345895433 0.723548014625 0.461830405415} Si7 39 1
8 {} {0.616120851702 0.580991468909 0.349771043567} O5 40 1
8 {} {0.638437045815 0.498425233668 0.484102566897} O6 41 1
6 {} {0.560985845287 0.578821180573 0.508711419984} C5 42 1
6 {} {0.607697376699 0.774003427491 0.506705564078} C6 43 1
8 {} {0.652176034709 0.712238391083 0.351284690035} O7 44 1
8 {} {0.702617548681 0.765633653597 0.477451927695} O8 45 1
14 {} {0.648677085583 0.420383368778 0.456025905056} Si8 46 1
7 {} {0.603187562495 0.368297768513 0.473781667955} N4 47 1
14 {} {0.58353333472 0.319108091048 0.385264817655} Si9 48 1
14 {} {0.578474828257 0.364366495142 0.580000938933} Si10 49 1
7 {} {0.613514757447 0.383315810817 0.667356289366} N5 50 1
7 {} {0.618401611186 0.256354704742 0.347601039372} N6 51 1
1 {} {0.653775534012 0.638464374949 0.580096402537} H22 52 1
1 {} {0.691818006412 0.618671681251 0.494267383158} H23 53 1
1 {} {0.628226932535 0.623340472848 0.327535075098} H24 54 1
1 {} {0.560754084396 0.569252125291 0.580962345557} H25 55 1
1 {} {0.538925060984 0.54182614512 0.477037309291} H26 56 1
1 {} {0.546378289037 0.628601202427 0.497474167667} H27 57 1
1 {} {0.606886742597 0.824483877697 0.477377572053} H28 58 1
1 {} {0.609852822954 0.779492114235 0.579740628603} H29 59 1
1 {} {0.57554118643 0.749937463757 0.491935436222} H30 60 1
1 {} {0.659407792733 0.750046046476 0.313390191801} H31 61 1
1 {} {0.703174340235 0.800085815226 0.522756540834} H32 62 1
1 {} {0.660078883626 0.415262086882 0.359135640774} H33 63 1
1 {} {0.687861934285 0.399694537033 0.510880559109} H34 64 1
1 {} {0.541724833125 0.287332075061 0.4179256751} H35 65 1
1 {} {0.575393994808 0.361807718683 0.305490401936} H36 66 1
1 {} {0.540965143207 0.413334475927 0.586566088724} H37 67 1
1 {} {0.561597792102 0.294620549135 0.591587471523} H38 68 1
1 {} {0.620096224005 0.432133212011 0.681512928749} H39 69 1
1 {} {0.640702413078 0.354556640341 0.680457010413} H40 70 1
1 {} {0.642828413164 0.267235684456 0.30297218639} H41 71 1
1 {} {0.627771411544 0.218067054599 0.388316952799} 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
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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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