iterations/neb0_image06_iter1.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_image06
@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 {} {0.215408381919 0.52679957141 0.326555135371} C1 1 1
14 {} {0.269349522402 0.489834464078 0.284704454537} Si1 2 1
14 {} {0.168702237198 0.535324760005 0.24558545081} Si2 3 1
8 {} {0.281973410761 0.523048445006 0.186965159703} O1 4 1
8 {} {0.30929332356 0.510101774153 0.35572388942} O2 5 1
6 {} {0.26737403199 0.396636247562 0.277694651015} C2 6 1
6 {} {0.137175655131 0.455597062429 0.227804209494} C3 7 1
8 {} {0.193205821673 0.561117559153 0.151281397562} O3 8 1
8 {} {0.133356995699 0.596493088387 0.272413859044} O4 9 1
14 {} {0.360792684565 0.53901184367 0.360770822212} Si3 10 1
7 {} {0.395538785619 0.476104877925 0.402406229417} N1 11 1
14 {} {0.449987337522 0.47458035438 0.361573835371} Si4 12 1
14 {} {0.375153031308 0.421918319374 0.485205556224} Si5 13 1
7 {} {0.346039881526 0.459752215191 0.570611950016} N2 14 1
7 {} {0.471959322874 0.554314683738 0.36775988465} N3 15 1
1 {} {0.20378966368 0.49820696936 0.385062695551} H1 16 1
1 {} {0.223222017437 0.577638426365 0.35075768269} H2 17 1
1 {} {0.25639065886 0.543034532254 0.156224005994} H3 18 1
1 {} {0.262218313379 0.373702818446 0.343582872148} H4 19 1
1 {} {0.299099880128 0.377664562104 0.250896810051} H5 20 1
1 {} {0.240597931713 0.379540323118 0.232981707724} H6 21 1
1 {} {0.110653320366 0.461757968493 0.17775580906} H7 22 1
1 {} {0.121642786355 0.437831901459 0.289974898448} H8 23 1
1 {} {0.159583305419 0.415798473941 0.204177933798} H9 24 1
1 {} {0.174728275228 0.584229467552 0.108040312429} H10 25 1
1 {} {0.104979940502 0.584115268609 0.298522219553} H11 26 1
1 {} {0.377191252678 0.559000493117 0.270836189428} H12 27 1
1 {} {0.359661415647 0.597897964531 0.421861953609} H13 28 1
1 {} {0.473997344552 0.422150973494 0.414190001737} H14 29 1
1 {} {0.452087315806 0.45725480198 0.264754983605} H15 30 1
1 {} {0.343667619343 0.37274875028 0.444947146298} H16 31 1
1 {} {0.414620277131 0.387684063379 0.52452307421} H17 32 1
1 {} {0.314416803942 0.476211908689 0.559678489568} H18 33 1
1 {} {0.362064011715 0.490116464996 0.614644785221} H19 34 1
1 {} {0.494817712565 0.569228527602 0.321698083738} H20 35 1
1 {} {0.477775876647 0.576438152757 0.427722286856} H21 36 1
6 {} {0.644788428794 0.639004696549 0.486150813983} C4 37 1
14 {} {0.605296056511 0.575163514131 0.438215580303} Si6 38 1
14 {} {0.642420406263 0.725640469558 0.441282189473} Si7 39 1
8 {} {0.603030232794 0.583442536042 0.328569146006} O5 40 1
8 {} {0.624981293593 0.500404396786 0.462486232677} O6 41 1
6 {} {0.548195910245 0.581308225315 0.487243194868} C5 42 1
6 {} {0.594845897556 0.776091760674 0.485997650917} C6 43 1
8 {} {0.638100131409 0.71490864821 0.330831369809} O7 44 1
8 {} {0.690067379605 0.766997608029 0.456959269339} O8 45 1
14 {} {0.635608411733 0.422547101723 0.434595468533} Si8 46 1
7 {} {0.590272081744 0.370350548632 0.452710201676} N4 47 1
14 {} {0.570715449224 0.321155849767 0.364203178423} Si9 48 1
14 {} {0.565618798513 0.367059458746 0.55923738866} Si10 49 1
7 {} {0.600812093792 0.385809156007 0.646165691718} N5 50 1
7 {} {0.60576672318 0.2584591571 0.326942379015} N6 51 1
1 {} {0.640648751778 0.640544625546 0.559226125922} H22 52 1
1 {} {0.678849159027 0.620179276922 0.473690333802} H23 53 1
1 {} {0.615329465982 0.625804866002 0.306766644004} H24 54 1
1 {} {0.548376651434 0.571332899717 0.559390165605} H25 55 1
1 {} {0.526115172356 0.544362466744 0.455466742889} H26 56 1
1 {} {0.533775124523 0.631281987757 0.476426613098} H27 57 1
1 {} {0.594100022833 0.826530817566 0.456625846008} H28 58 1
1 {} {0.596910689739 0.781616525265 0.558928249589} H29 59 1
1 {} {0.562784238436 0.751924233701 0.470797064479} H30 60 1
1 {} {0.646152034828 0.752283455843 0.292878241981} H31 61 1
1 {} {0.690396275918 0.802047873259 0.501575502562} H32 62 1
1 {} {0.647154420787 0.417480609534 0.337864352505} H33 63 1
1 {} {0.674785368956 0.402160964856 0.489379366143} H34 64 1
1 {} {0.528946062349 0.289119319201 0.397094127036} H35 65 1
1 {} {0.562559615524 0.364004606079 0.284626328345} H36 66 1
1 {} {0.528429777036 0.416449680193 0.56539591679} H37 67 1
1 {} {0.548395999422 0.297657885646 0.570922553711} H38 68 1
1 {} {0.607398211442 0.43440053939 0.661129108769} H39 69 1
1 {} {0.627825838364 0.356700286139 0.659255525496} H40 70 1
1 {} {0.630386510592 0.269508217364 0.282695483805} H41 71 1
1 {} {0.615323024532 0.220680608425 0.368193653314} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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