iterations/neb0_image08_iter73.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_image08
@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 {} {0.223635475351 0.524862762643 0.341927688961} C1 1 1
14 {} {0.276462302733 0.487149236772 0.300699588889} Si1 2 1
14 {} {0.177908313107 0.534080143512 0.261771636717} Si2 3 1
8 {} {0.290930453854 0.518492173953 0.202841712391} O1 4 1
8 {} {0.311309416511 0.511116658408 0.380758014402} O2 5 1
6 {} {0.277236499537 0.394362437688 0.294533858706} C2 6 1
6 {} {0.147016078802 0.453875563844 0.243537871074} C3 7 1
8 {} {0.202866628115 0.560965168979 0.16802941569} O3 8 1
8 {} {0.142225757246 0.594457407435 0.289575816241} O4 9 1
14 {} {0.363974171668 0.536025609366 0.377008008557} Si3 10 1
7 {} {0.396195063159 0.465136032183 0.406928189196} N1 11 1
14 {} {0.447060918355 0.471936196928 0.343762073137} Si4 12 1
14 {} {0.381843970505 0.416243066532 0.501167180371} Si5 13 1
7 {} {0.355491540004 0.459043502872 0.585772847715} N2 14 1
7 {} {0.445955498387 0.558567037025 0.321245153032} N3 15 1
1 {} {0.213300093602 0.496344160238 0.401359774701} H1 16 1
1 {} {0.233467443372 0.575151117647 0.365644811245} H2 17 1
1 {} {0.266621898291 0.541226562827 0.171637623385} H3 18 1
1 {} {0.272154710086 0.371490164743 0.36031152843} H4 19 1
1 {} {0.30913214464 0.375916745575 0.268100028028} H5 20 1
1 {} {0.25089178174 0.376870686653 0.249697131595} H6 21 1
1 {} {0.12048022163 0.459739144997 0.193455635865} H7 22 1
1 {} {0.131685994733 0.436596997218 0.306302961316} H8 23 1
1 {} {0.16958451086 0.413914348039 0.220554250921} H9 24 1
1 {} {0.184491850979 0.583019970721 0.124380641345} H10 25 1
1 {} {0.114498779531 0.580972450491 0.316425730085} H11 26 1
1 {} {0.368576985376 0.553554558739 0.282203905834} H12 27 1
1 {} {0.370615913353 0.590830707565 0.435632057386} H13 28 1
1 {} {0.48071782409 0.447344392082 0.398691817433} H14 29 1
1 {} {0.448658754408 0.42977239135 0.268864308899} H15 30 1
1 {} {0.351028148945 0.363750247667 0.46960707218} H16 31 1
1 {} {0.424028482471 0.387316471712 0.537164702091} H17 32 1
1 {} {0.323370373932 0.473786018093 0.576542055489} H18 33 1
1 {} {0.372991953293 0.487005677844 0.629862876028} H19 34 1
1 {} {0.478321112629 0.576451367358 0.319050994128} H20 35 1
1 {} {0.437070430706 0.573178146858 0.338676681125} H21 36 1
6 {} {0.649998975181 0.651091554152 0.471583358276} C4 37 1
14 {} {0.610250592603 0.578330206165 0.440196732889} Si6 38 1
14 {} {0.636733441255 0.733428369856 0.422428636732} Si7 39 1
8 {} {0.588521632759 0.5903085344 0.340917587654} O5 40 1
8 {} {0.627949962354 0.500315960613 0.443026733628} O6 41 1
6 {} {0.562143946827 0.581544685399 0.519578224681} C5 42 1
6 {} {0.587380179717 0.775157801065 0.469206891628} C6 43 1
8 {} {0.631637476952 0.71694069086 0.315029204174} O7 44 1
8 {} {0.679976711132 0.778853310959 0.435326036961} O8 45 1
14 {} {0.629030917117 0.420742072299 0.419470265615} Si8 46 1
7 {} {0.580249380136 0.373999965612 0.435795999979} N4 47 1
14 {} {0.561556617268 0.324826928463 0.350870318673} Si9 48 1
14 {} {0.557159950563 0.369212823475 0.545633392846} Si10 49 1
7 {} {0.593138967296 0.386397411697 0.630876130957} N5 50 1
7 {} {0.594975466885 0.260994493413 0.310418635792} N6 51 1
1 {} {0.644992191831 0.648437424943 0.544434496322} H22 52 1
1 {} {0.684730087954 0.635852551418 0.462445496024} H23 53 1
1 {} {0.599448755872 0.62455982588 0.302124544139} H24 54 1
1 {} {0.568134760792 0.595233056043 0.578431626399} H25 55 1
1 {} {0.555757174788 0.535492749146 0.524049979483} H26 56 1
1 {} {0.53768590028 0.608197002442 0.498463644529} H27 57 1
1 {} {0.585984157885 0.824883789588 0.439124714119} H28 58 1
1 {} {0.587792932021 0.782323469819 0.541611751025} H29 59 1
1 {} {0.555870462082 0.750786795199 0.453022087937} H30 60 1
1 {} {0.635543636345 0.754780732067 0.275078065485} H31 61 1
1 {} {0.681933372399 0.810367986025 0.485787073565} H32 62 1
1 {} {0.637412933676 0.416951547115 0.320899129085} H33 63 1
1 {} {0.666715568588 0.396997527816 0.472051174142} H34 64 1
1 {} {0.51957837086 0.291635824509 0.381880697778} H35 65 1
1 {} {0.552176409927 0.366519454807 0.268873322363} H36 66 1
1 {} {0.520468569089 0.417277038549 0.556515041561} H37 67 1
1 {} {0.539214373893 0.298984585508 0.554114171801} H38 68 1
1 {} {0.597553987686 0.434195040515 0.647223287218} H39 69 1
1 {} {0.620166264007 0.358426444482 0.644519186841} H40 70 1
1 {} {0.619691191706 0.271326868104 0.265249272785} H41 71 1
1 {} {0.604321064943 0.221383128965 0.349825473185} H42 72 1
@end
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Constraints string {a b c A B G}
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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
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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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