iterations/neb0_image05_iter31.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_image05
@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 {} {0.213089205798 0.527264999254 0.322616417972} C1 1 1
14 {} {0.26695111537 0.490177576715 0.280815941038} Si1 2 1
14 {} {0.166389452449 0.535685868476 0.241691576212} Si2 3 1
8 {} {0.279569660558 0.522992038655 0.182880471134} O1 4 1
8 {} {0.306854021952 0.510704757211 0.351955259241} O2 5 1
6 {} {0.264996096487 0.396999110613 0.273974326082} C2 6 1
6 {} {0.134839383588 0.455969587764 0.223967003376} C3 7 1
8 {} {0.190783669511 0.561700750247 0.147374601354} O3 8 1
8 {} {0.13099654765 0.596674821347 0.26891608177} O4 9 1
14 {} {0.358315331619 0.539514368979 0.357008603889} Si3 10 1
7 {} {0.392857511378 0.476283472075 0.398456180577} N1 11 1
14 {} {0.446828929242 0.474669579856 0.355757688434} Si4 12 1
14 {} {0.372678305139 0.422206617383 0.481640118584} Si5 13 1
7 {} {0.343605576699 0.460123993449 0.567042381218} N2 14 1
7 {} {0.466714911812 0.555733076203 0.359116380889} N3 15 1
1 {} {0.201453780768 0.498678212875 0.381109960589} H1 16 1
1 {} {0.220945989129 0.578112073277 0.346731063873} H2 17 1
1 {} {0.254103666736 0.543455810057 0.152224296932} H3 18 1
1 {} {0.259811740933 0.373951534691 0.339769584954} H4 19 1
1 {} {0.296704795013 0.377963180671 0.247192068323} H5 20 1
1 {} {0.238210615465 0.380020870801 0.229198034099} H6 21 1
1 {} {0.108315741433 0.462273381349 0.173928254563} H7 22 1
1 {} {0.11926916444 0.438321556915 0.286181867141} H8 23 1
1 {} {0.157183871788 0.416082140931 0.200360429949} H9 24 1
1 {} {0.172249615386 0.584734329468 0.104270692163} H10 25 1
1 {} {0.102625469346 0.584271343797 0.294901080137} H11 26 1
1 {} {0.374751852481 0.559453440358 0.267144327268} H12 27 1
1 {} {0.357307102683 0.598356753029 0.418187584009} H13 28 1
1 {} {0.47164927452 0.42343628872 0.409660420109} H14 29 1
1 {} {0.449386833715 0.456048045327 0.25948024112} H15 30 1
1 {} {0.341266546888 0.373026487892 0.44118379911} H16 31 1
1 {} {0.412303772882 0.388086119037 0.520586211389} H17 32 1
1 {} {0.311998883231 0.476654377086 0.55581596293} H18 33 1
1 {} {0.35959743423 0.490643001959 0.610805908112} H19 34 1
1 {} {0.491902144759 0.568664713869 0.316548280324} H20 35 1
1 {} {0.471621737312 0.577424999432 0.419703305215} H21 36 1
6 {} {0.647941813305 0.638993670336 0.489907774792} C4 37 1
14 {} {0.60853995483 0.575178308325 0.4432969158} Si6 38 1
14 {} {0.644927552407 0.725490080199 0.444951360246} Si7 39 1
8 {} {0.604710847039 0.583356522894 0.333555202956} O5 40 1
8 {} {0.627714245158 0.500043580787 0.466324236854} O6 41 1
6 {} {0.552223880782 0.581387665253 0.494727935028} C5 42 1
6 {} {0.597237519158 0.77572550413 0.489816209826} C6 43 1
8 {} {0.640481586409 0.714471245144 0.334544868259} O7 44 1
8 {} {0.692497694814 0.766810947556 0.460513959283} O8 45 1
14 {} {0.638037300924 0.422090068541 0.438535135486} Si8 46 1
7 {} {0.592657484906 0.369938235841 0.456620415136} N4 47 1
14 {} {0.573103337466 0.320683130562 0.368123057868} Si9 48 1
14 {} {0.567950553606 0.36665595595 0.563027837988} Si10 49 1
7 {} {0.602974203083 0.385312759688 0.649244841792} N5 50 1
7 {} {0.608049109452 0.257754574814 0.330469159101} N6 51 1
1 {} {0.643234719278 0.640146615934 0.562828645593} H22 52 1
1 {} {0.682016750097 0.62034815195 0.477532773093} H23 53 1
1 {} {0.617449950325 0.625139497132 0.310753985746} H24 54 1
1 {} {0.55213068197 0.572196322094 0.567064454664} H25 55 1
1 {} {0.531841827633 0.54240166414 0.462975073119} H26 56 1
1 {} {0.536864598396 0.630302944375 0.481706608198} H27 57 1
1 {} {0.596470424733 0.826142522557 0.460389311393} H28 58 1
1 {} {0.599291965946 0.781280558436 0.562748066176} H29 59 1
1 {} {0.565158673619 0.751598531482 0.474649254637} H30 60 1
1 {} {0.648532843425 0.751808842006 0.296485717259} H31 61 1
1 {} {0.692802127352 0.801760738715 0.505366183483} H32 62 1
1 {} {0.649511330723 0.417139058468 0.341677406558} H33 63 1
1 {} {0.67724182595 0.401838165009 0.493341706344} H34 64 1
1 {} {0.53133005619 0.288808586456 0.401042273247} H35 65 1
1 {} {0.564925464742 0.363648339434 0.288545254829} H36 66 1
1 {} {0.530716195961 0.415907661297 0.56973593905} H37 67 1
1 {} {0.550797828055 0.297061555323 0.574805362226} H38 68 1
1 {} {0.609693160958 0.434238647248 0.665078154155} H39 69 1
1 {} {0.630397637119 0.35604515849 0.663291631284} H40 70 1
1 {} {0.632596744749 0.269056864474 0.286399836805} H41 71 1
1 {} {0.617496207382 0.220180999718 0.371535193864} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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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
UseColor int 0
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@data
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