iterations/neb0_image03_iter54.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_image03
@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 {} {0.207976971312 0.528189667736 0.313917995753} C1 1 1
14 {} {0.261865497695 0.490844604281 0.272361550083} Si1 2 1
14 {} {0.16132750636 0.536586132889 0.233094540984} Si2 3 1
8 {} {0.273957321145 0.522332893861 0.173353279732} O1 4 1
8 {} {0.30175959721 0.511550666739 0.342427454199} O2 5 1
6 {} {0.25955487594 0.397657916515 0.26592838559} C2 6 1
6 {} {0.129507125995 0.457119235584 0.215305331199} C3 7 1
8 {} {0.185688148104 0.562679546489 0.138830890395} O3 8 1
8 {} {0.126127436003 0.597625558901 0.26120296938} O4 9 1
14 {} {0.353357164478 0.540620403465 0.348813680803} Si3 10 1
7 {} {0.38785207126 0.477570398578 0.390354123313} N1 11 1
14 {} {0.441758504993 0.475366551109 0.347541094421} Si4 12 1
14 {} {0.367568655633 0.423365102289 0.47290258142} Si5 13 1
7 {} {0.33823873666 0.460656133456 0.558404601993} N2 14 1
7 {} {0.462547296993 0.555799850457 0.351532948667} N3 15 1
1 {} {0.196331283667 0.499821493402 0.372486018412} H1 16 1
1 {} {0.215930976224 0.579103767991 0.337695237031} H2 17 1
1 {} {0.248869824704 0.54427194832 0.143374659947} H3 18 1
1 {} {0.254294242581 0.374383030079 0.33155127429} H4 19 1
1 {} {0.291253986235 0.37847056535 0.239147321317} H5 20 1
1 {} {0.23280818792 0.380991148062 0.220990465927} H6 21 1
1 {} {0.103085952979 0.463652752216 0.165216456819} H7 22 1
1 {} {0.113824844384 0.439688665858 0.277506827069} H8 23 1
1 {} {0.151695047331 0.416969008056 0.191847124124} H9 24 1
1 {} {0.166989500691 0.585826604382 0.0960207197036} H10 25 1
1 {} {0.0975954714256 0.58496566845 0.286457297243} H11 26 1
1 {} {0.369801871145 0.560983541284 0.259493808129} H12 27 1
1 {} {0.351970850291 0.599297781993 0.410218672096} H13 28 1
1 {} {0.466331688031 0.423847021732 0.40045015167} H14 29 1
1 {} {0.443905582824 0.456907622874 0.251142191811} H15 30 1
1 {} {0.336176034225 0.374017796284 0.432437382394} H16 31 1
1 {} {0.407128458005 0.388831781499 0.511943092779} H17 32 1
1 {} {0.306659519814 0.477281290354 0.546906818712} H18 33 1
1 {} {0.354055716757 0.491752252676 0.60200895619} H19 34 1
1 {} {0.487157723357 0.569558702605 0.308520131871} H20 35 1
1 {} {0.467348187653 0.578258047732 0.411526726642} H21 36 1
6 {} {0.653113579194 0.638116763776 0.498354045195} C4 37 1
14 {} {0.613542871257 0.574456376023 0.451495409413} Si6 38 1
14 {} {0.650360427619 0.72472425687 0.453333122122} Si7 39 1
8 {} {0.609452321884 0.582725353147 0.34214328573} O5 40 1
8 {} {0.633605289655 0.499527268121 0.475159245943} O6 41 1
6 {} {0.557143422981 0.579855938526 0.502985687425} C5 42 1
6 {} {0.602560327496 0.774942286182 0.49799784442} C6 43 1
8 {} {0.646872150818 0.713270535073 0.342847750875} O7 44 1
8 {} {0.697781392503 0.766462523457 0.469349654283} O8 45 1
14 {} {0.643312734948 0.42129116194 0.447121373529} Si8 46 1
7 {} {0.598024074104 0.369480532701 0.466093067092} N4 47 1
14 {} {0.57832121742 0.319673313831 0.376153716089} Si9 48 1
14 {} {0.57251800525 0.365014191616 0.569948577559} Si10 49 1
7 {} {0.609146350844 0.384925035847 0.65879798458} N5 50 1
7 {} {0.61253137238 0.257250548178 0.338443556584} N6 51 1
1 {} {0.64869601869 0.639425175507 0.571376747502} H22 52 1
1 {} {0.687254350726 0.619949926765 0.485888098649} H23 53 1
1 {} {0.622593495432 0.624049298569 0.319082969398} H24 54 1
1 {} {0.556982335727 0.571254311424 0.575252292517} H25 55 1
1 {} {0.536171439196 0.541438518553 0.471532591286} H26 56 1
1 {} {0.541790146851 0.629133983371 0.489980743899} H27 57 1
1 {} {0.601646343191 0.825384383867 0.468685059058} H28 58 1
1 {} {0.604627897387 0.78055066486 0.570968526385} H29 59 1
1 {} {0.570404265465 0.750822859047 0.483201921815} H30 60 1
1 {} {0.653949192268 0.750962040415 0.304645585909} H31 61 1
1 {} {0.697956375793 0.801327914085 0.514157210976} H32 62 1
1 {} {0.654653651411 0.41628406839 0.350710712202} H33 63 1
1 {} {0.682583805447 0.400976499939 0.502366119666} H34 64 1
1 {} {0.536411853596 0.288470202092 0.409913218882} H35 65 1
1 {} {0.570023882843 0.363011773907 0.297476021184} H36 66 1
1 {} {0.53556944599 0.414340151073 0.57900897255} H37 67 1
1 {} {0.556307709007 0.295687658299 0.583752584186} H38 68 1
1 {} {0.614507256769 0.433126007499 0.673392414706} H39 69 1
1 {} {0.635296875486 0.355529208148 0.671964966232} H40 70 1
1 {} {0.637411592808 0.268266471984 0.294083212575} H41 71 1
1 {} {0.62225261055 0.218750401288 0.379231015564} 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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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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