iterations/neb0_image08_iter22.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 {} {0.221047909073 0.525781300346 0.335667929319} C1 1 1
14 {} {0.274984215012 0.488814376733 0.293891443745} Si1 2 1
14 {} {0.174386620529 0.534259683203 0.254687405934} Si2 3 1
8 {} {0.287543139294 0.521817515836 0.195995407701} O1 4 1
8 {} {0.314803824901 0.509233608117 0.364816460682} O2 5 1
6 {} {0.273008825969 0.395596619686 0.286848120761} C2 6 1
6 {} {0.142804803198 0.454564858809 0.236926314792} C3 7 1
8 {} {0.198865586854 0.560244861899 0.160426037957} O3 8 1
8 {} {0.138993306846 0.595330235532 0.281650024018} O4 9 1
14 {} {0.366283967746 0.538171491629 0.369647806158} Si3 10 1
7 {} {0.400296515395 0.474532718393 0.411768553307} N1 11 1
14 {} {0.454104511237 0.472730015429 0.367814154137} Si4 12 1
14 {} {0.380563453382 0.420547620644 0.49476775731} Si5 13 1
7 {} {0.351570064438 0.458655033909 0.580101207527} N2 14 1
7 {} {0.471460299644 0.554739810701 0.366964970836} N3 15 1
1 {} {0.209427884247 0.497173507574 0.394147482024} H1 16 1
1 {} {0.228899808945 0.576623914845 0.35982206769} H2 17 1
1 {} {0.262041688816 0.54200230951 0.165272759224} H3 18 1
1 {} {0.267841478082 0.372601229578 0.352683948081} H4 19 1
1 {} {0.304725614562 0.376551711216 0.260079179042} H5 20 1
1 {} {0.246228369403 0.37852764122 0.242135442308} H6 21 1
1 {} {0.116287679388 0.460771283282 0.186874368597} H7 22 1
1 {} {0.127262824566 0.436838976452 0.299118745029} H8 23 1
1 {} {0.165194569382 0.414738715123 0.213319871721} H9 24 1
1 {} {0.180322730519 0.58321854498 0.117178426722} H10 25 1
1 {} {0.110608591242 0.582980451738 0.307714507354} H11 26 1
1 {} {0.382693282036 0.557920748692 0.279955400517} H12 27 1
1 {} {0.365348041331 0.596814566715 0.431005594134} H13 28 1
1 {} {0.479558684443 0.422513243134 0.422227963165} H14 29 1
1 {} {0.457486386871 0.4541657059 0.271302909726} H15 30 1
1 {} {0.349295324836 0.371632254944 0.454169975667} H16 31 1
1 {} {0.420286289285 0.386688255057 0.533494194007} H17 32 1
1 {} {0.319973712326 0.475218869352 0.568761400815} H18 33 1
1 {} {0.367660633576 0.489176562833 0.623902621112} H19 34 1
1 {} {0.498312236475 0.567085220206 0.329581718207} H20 35 1
1 {} {0.475304259295 0.576526983289 0.428031919644} H21 36 1
6 {} {0.640442992033 0.640756968391 0.477013524549} C4 37 1
14 {} {0.601752597583 0.577053159026 0.430498989186} Si6 38 1
14 {} {0.636935973537 0.726917420029 0.4319904979} Si7 39 1
8 {} {0.596775098086 0.584795287754 0.321045400241} O5 40 1
8 {} {0.61970756634 0.501237573035 0.453209038585} O6 41 1
6 {} {0.54634814375 0.583939121173 0.485049480181} C5 42 1
6 {} {0.589243140708 0.777090831005 0.476836641986} C6 43 1
8 {} {0.632572454985 0.715838910103 0.321634550838} O7 44 1
8 {} {0.684476795828 0.768239649486 0.447724212135} O8 45 1
14 {} {0.630058205636 0.423292270177 0.425435534416} Si8 46 1
7 {} {0.584619095902 0.371374496315 0.443636247386} N4 47 1
14 {} {0.565088488297 0.322114205943 0.355061935864} Si9 48 1
14 {} {0.559982588827 0.36796912351 0.550209325454} Si10 49 1
7 {} {0.595368558054 0.386818816986 0.6368522678} N5 50 1
7 {} {0.600019034109 0.259335218578 0.317550767336} N6 51 1
1 {} {0.635086235106 0.641472660929 0.549721528262} H22 52 1
1 {} {0.674237604572 0.621746136774 0.464677907802} H23 53 1
1 {} {0.609396283236 0.626539591557 0.297862705295} H24 54 1
1 {} {0.544813895209 0.573943388537 0.556861846534} H25 55 1
1 {} {0.528581201111 0.542675943969 0.453402722667} H26 56 1
1 {} {0.529511149419 0.631306631454 0.469048685574} H27 57 1
1 {} {0.588473449227 0.827539244023 0.447453196732} H28 58 1
1 {} {0.591273181128 0.782671017258 0.549777612997} H29 59 1
1 {} {0.557147925926 0.753024379234 0.461681477152} H30 60 1
1 {} {0.640499137802 0.753273806095 0.283684447514} H31 61 1
1 {} {0.684772103351 0.803181266137 0.49243901003} H32 62 1
1 {} {0.641504026716 0.418557938792 0.328780600232} H33 63 1
1 {} {0.669211713065 0.403257692948 0.480366698465} H34 64 1
1 {} {0.523361687597 0.290204070141 0.388024996328} H35 65 1
1 {} {0.556925754027 0.365005486881 0.27575321235} H36 66 1
1 {} {0.522917249044 0.417503814907 0.557144853624} H37 67 1
1 {} {0.542753294928 0.298610821678 0.561874699276} H38 68 1
1 {} {0.601713458398 0.435317503179 0.652055114491} H39 69 1
1 {} {0.622234947239 0.357751282927 0.650268634282} H40 70 1
1 {} {0.62474639482 0.270573157992 0.273451549018} H41 71 1
1 {} {0.60964929741 0.221583617166 0.35897412342} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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