iterations/neb0_image07_iter69.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_image07
@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 {} {0.218135927941 0.525996122411 0.332198969566} C1 1 1
14 {} {0.271110424234 0.48815768163 0.289758133053} Si1 2 1
14 {} {0.171987355842 0.535061988925 0.251656665454} Si2 3 1
8 {} {0.285300631614 0.522022622457 0.19335669141} O1 4 1
8 {} {0.308994715258 0.508756036611 0.364954329553} O2 5 1
6 {} {0.270771238804 0.39567041091 0.283380508288} C2 6 1
6 {} {0.140521357049 0.455053679523 0.233247606848} C3 7 1
8 {} {0.19637348336 0.560938220001 0.156516673928} O3 8 1
8 {} {0.136113488029 0.596015341562 0.278108837646} O4 9 1
14 {} {0.361963977656 0.537979959668 0.368071559127} Si3 10 1
7 {} {0.396035798692 0.471620024668 0.409096685414} N1 11 1
14 {} {0.451555651958 0.473263935873 0.363463729234} Si4 12 1
14 {} {0.377554636227 0.419766152367 0.492868389337} Si5 13 1
7 {} {0.349204499909 0.461197101847 0.575947960341} N2 14 1
7 {} {0.479312005245 0.5515081159 0.356924065146} N3 15 1
1 {} {0.206945291014 0.497458792139 0.391015362185} H1 16 1
1 {} {0.226625793239 0.576809324686 0.355947451801} H2 17 1
1 {} {0.259998118329 0.542324551873 0.161966950814} H3 18 1
1 {} {0.265788338753 0.37322376278 0.349484728466} H4 19 1
1 {} {0.302667508411 0.377298016276 0.256979865755} H5 20 1
1 {} {0.244366408391 0.378560163177 0.239067184751} H6 21 1
1 {} {0.113853334564 0.460805608828 0.182972093032} H7 22 1
1 {} {0.125081870496 0.437130606151 0.295933924668} H8 23 1
1 {} {0.163310184998 0.415182976045 0.209842277811} H9 24 1
1 {} {0.178403085823 0.583610459829 0.113996328875} H10 25 1
1 {} {0.108379429807 0.583456072879 0.304585880249} H11 26 1
1 {} {0.374418626254 0.557211966444 0.2749721254} H12 27 1
1 {} {0.363276049698 0.595578988547 0.427049933244} H13 28 1
1 {} {0.479239405276 0.424629193661 0.417195262337} H14 29 1
1 {} {0.452372607353 0.457149999745 0.272615313503} H15 30 1
1 {} {0.346538670682 0.370258622503 0.45150552778} H16 31 1
1 {} {0.418574981888 0.388008763876 0.527544615657} H17 32 1
1 {} {0.316802863753 0.474656625872 0.564058720368} H18 33 1
1 {} {0.367242961926 0.48866867714 0.619828673417} H19 34 1
1 {} {0.498032132244 0.572532762145 0.322409587192} H20 35 1
1 {} {0.471874893356 0.579047996736 0.4157726845} H21 36 1
6 {} {0.641891726023 0.64714712885 0.481271452603} C4 37 1
14 {} {0.605547089944 0.576138247126 0.436746972479} Si6 38 1
14 {} {0.638273437656 0.73025885311 0.433365606193} Si7 39 1
8 {} {0.59881393189 0.583899125178 0.325517671191} O5 40 1
8 {} {0.623869939978 0.498692952251 0.453814144143} O6 41 1
6 {} {0.54795507961 0.581819028704 0.489266091395} C5 42 1
6 {} {0.592164715019 0.775883960453 0.480584146242} C6 43 1
8 {} {0.636081652139 0.714138345373 0.325603857359} O7 44 1
8 {} {0.685158964126 0.767475781476 0.450238195157} O8 45 1
14 {} {0.633054769664 0.419805636197 0.429682171934} Si8 46 1
7 {} {0.586104580106 0.37121205584 0.445333728391} N4 47 1
14 {} {0.568656038592 0.322932105287 0.361110154133} Si9 48 1
14 {} {0.562198241094 0.369337794006 0.554895189805} Si10 49 1
7 {} {0.597531320658 0.386297083311 0.640267547209} N5 50 1
7 {} {0.60197991756 0.259610664296 0.321470138279} N6 51 1
1 {} {0.639508985538 0.642836160087 0.554769111036} H22 52 1
1 {} {0.674392143426 0.619666697268 0.463988993317} H23 53 1
1 {} {0.611666033281 0.627514822364 0.30309496754} H24 54 1
1 {} {0.548804044591 0.574437418419 0.561278776732} H25 55 1
1 {} {0.530709891361 0.542715266739 0.466131252328} H26 56 1
1 {} {0.531157667774 0.631371632779 0.478102288449} H27 57 1
1 {} {0.591745302677 0.825376595335 0.450255577469} H28 58 1
1 {} {0.593800442332 0.781575951741 0.55327363042} H29 59 1
1 {} {0.560973760652 0.75071868443 0.464485544879} H30 60 1
1 {} {0.642456312752 0.753116566383 0.288926772336} H31 61 1
1 {} {0.687216798659 0.803953097656 0.49548407356} H32 62 1
1 {} {0.644028042567 0.417935010085 0.331439374502} H33 63 1
1 {} {0.671554986664 0.400443413333 0.482476907441} H34 64 1
1 {} {0.525921558475 0.290999385007 0.391898444939} H35 65 1
1 {} {0.558752203776 0.365211044816 0.278863963157} H36 66 1
1 {} {0.525302739703 0.416440437982 0.559613269906} H37 67 1
1 {} {0.545376098175 0.298274247292 0.564524529203} H38 68 1
1 {} {0.603697016971 0.434684342455 0.655861107138} H39 69 1
1 {} {0.624623318314 0.357042459129 0.653087659331} H40 70 1
1 {} {0.626637630553 0.270315592611 0.276791723447} H41 71 1
1 {} {0.611343726238 0.221414039503 0.361997784999} 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
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@data
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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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