iterations/neb0_image07_iter11.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 {} {0.218173999258 0.526323218501 0.331057174135} C1 1 1
14 {} {0.272122535026 0.489358618307 0.289288921139} Si1 2 1
14 {} {0.171498067556 0.534815563534 0.250049889725} Si2 3 1
8 {} {0.284716639253 0.522384582193 0.191455007049} O1 4 1
8 {} {0.312117424781 0.509687889609 0.360178431122} O2 5 1
6 {} {0.270172607769 0.396164327415 0.282220742443} C2 6 1
6 {} {0.139967769632 0.455088403624 0.232332829379} C3 7 1
8 {} {0.196007020944 0.56070203336 0.155823419465} O3 8 1
8 {} {0.136160688577 0.595872334003 0.277029114456} O4 9 1
14 {} {0.363607988021 0.53850897471 0.365234253414} Si3 10 1
7 {} {0.398063797651 0.475489291123 0.407159832991} N1 11 1
14 {} {0.451700140695 0.473000661025 0.364633234987} Si4 12 1
14 {} {0.377867478659 0.421451023026 0.489995804945} Si5 13 1
7 {} {0.348782936139 0.459210165179 0.575221246708} N2 14 1
7 {} {0.471559631272 0.554521696584 0.367363815856} N3 15 1
1 {} {0.206590283339 0.497688993244 0.389538333053} H1 16 1
1 {} {0.226047929886 0.577136433338 0.355231979926} H2 17 1
1 {} {0.259197569896 0.542529343853 0.160685152787} H3 18 1
1 {} {0.265013628461 0.37315734559 0.348034840993} H4 19 1
1 {} {0.301884256425 0.377101371306 0.25547272871} H5 20 1
1 {} {0.243392577887 0.379038431989 0.237536419117} H6 21 1
1 {} {0.113448300784 0.461276108287 0.18227168265} H7 22 1
1 {} {0.124425260224 0.43733738174 0.294520345758} H8 23 1
1 {} {0.162373338206 0.415280954646 0.208714617477} H9 24 1
1 {} {0.177491850399 0.583738911173 0.11255882083} H10 25 1
1 {} {0.107765802927 0.583551595056 0.303087865457} H11 26 1
1 {} {0.379958370248 0.558500163934 0.275471978223} H12 27 1
1 {} {0.36247719915 0.597313918724 0.426315935337} H13 28 1
1 {} {0.47680007413 0.422215250604 0.418378404494} H14 29 1
1 {} {0.454918250547 0.456322656756 0.268794963471} H15 30 1
1 {} {0.346499818985 0.372276708965 0.449447011624} H16 31 1
1 {} {0.41742262628 0.387182307836 0.528914866995} H17 32 1
1 {} {0.317227974635 0.47568935672 0.564173370582} H18 33 1
1 {} {0.364806058957 0.489581957723 0.619085930409} H19 34 1
1 {} {0.496873335696 0.568368771755 0.326591797785} H20 35 1
1 {} {0.477127693277 0.57622932785 0.427263771131} H21 36 1
6 {} {0.642236233669 0.639621270369 0.481533956133} C4 37 1
14 {} {0.603294985636 0.575968806746 0.434262646836} Si6 38 1
14 {} {0.639659213997 0.726138788011 0.436761248228} Si7 39 1
8 {} {0.59986043149 0.584063847829 0.324421686992} O5 40 1
8 {} {0.622254650842 0.500896444931 0.457930160727} O6 41 1
6 {} {0.547614027433 0.583021302692 0.485942486569} C5 42 1
6 {} {0.592069185938 0.776612447618 0.481502825503} C6 43 1
8 {} {0.635298240686 0.715372531359 0.326257354021} O7 44 1
8 {} {0.687230679336 0.767557608287 0.452420486389} O8 45 1
14 {} {0.632787206156 0.423030591457 0.430187250468} Si8 46 1
7 {} {0.587505992562 0.370859970195 0.448204088018} N4 47 1
14 {} {0.568061422617 0.321481103177 0.359761859395} Si9 48 1
14 {} {0.562740062598 0.367582421533 0.554516454707} Si10 49 1
7 {} {0.598020938698 0.386273045866 0.641300442931} N5 50 1
7 {} {0.602962508283 0.258816538916 0.322226113442} N6 51 1
1 {} {0.637861893665 0.641020851931 0.554544822249} H22 52 1
1 {} {0.676201662902 0.620822216821 0.469153886873} H23 53 1
1 {} {0.612482472444 0.626236839036 0.302315758006} H24 54 1
1 {} {0.54622721342 0.57219437507 0.557675546219} H25 55 1
1 {} {0.527678515948 0.543904925612 0.454751158448} H26 56 1
1 {} {0.531612039205 0.63122097885 0.472563312624} H27 57 1
1 {} {0.591303882122 0.82704398499 0.452077801521} H28 58 1
1 {} {0.59411169048 0.782145418368 0.554444229561} H29 59 1
1 {} {0.559991964671 0.752489097775 0.466294965234} H30 60 1
1 {} {0.643357860871 0.752771721548 0.288338667884} H31 61 1
1 {} {0.687608211588 0.802575716259 0.497030136417} H32 62 1
1 {} {0.64435643701 0.418040049625 0.333344643349} H33 63 1
1 {} {0.672009266547 0.402762213483 0.484900722706} H34 64 1
1 {} {0.526204679044 0.28971211018 0.392593346045} H35 65 1
1 {} {0.55977209879 0.364516102082 0.280253778701} H36 66 1
1 {} {0.525661664455 0.416987284115 0.561316559622} H37 67 1
1 {} {0.54561358995 0.298084097788 0.56652664987} H38 68 1
1 {} {0.604610221994 0.434949690909 0.656710706812} H39 69 1
1 {} {0.625139480748 0.357167523586 0.654883010329} H40 70 1
1 {} {0.627544904285 0.270045975596 0.278170904171} H41 71 1
1 {} {0.612471400305 0.221218977845 0.363553929569} 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
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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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