iterations/neb0_image04_iter37.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_image04
@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 {} {0.210562245377 0.527781267226 0.318366944879} C1 1 1
14 {} {0.264345914156 0.490522327335 0.276672600768} Si1 2 1
14 {} {0.163902648973 0.536155688047 0.237517091597} Si2 3 1
8 {} {0.276735543447 0.522669574986 0.178202231346} O1 4 1
8 {} {0.304280517482 0.511280453435 0.347449689399} O2 5 1
6 {} {0.262426828905 0.397374972593 0.270004005199} C2 6 1
6 {} {0.132276627626 0.456510707573 0.219944679166} C3 7 1
8 {} {0.188260924584 0.56217465634 0.143223751549} O3 8 1
8 {} {0.128545844299 0.596960429566 0.265215698425} O4 9 1
14 {} {0.355756355766 0.540194911767 0.353014693285} Si3 10 1
7 {} {0.390248305663 0.476951219077 0.394530170877} N1 11 1
14 {} {0.444053415688 0.47486420948 0.351450246384} Si4 12 1
14 {} {0.37018543242 0.422700909818 0.477526818955} Si5 13 1
7 {} {0.340965125828 0.460447834995 0.562856136202} N2 14 1
7 {} {0.463989202267 0.555911236266 0.354498573143} N3 15 1
1 {} {0.198929505369 0.499181169896 0.37682101745} H1 16 1
1 {} {0.218529968507 0.578608460333 0.342401137602} H2 17 1
1 {} {0.251495748306 0.543926641358 0.147871876971} H3 18 1
1 {} {0.257201225313 0.37418052068 0.335645270741} H4 19 1
1 {} {0.294111671453 0.378220209891 0.243289584504} H5 20 1
1 {} {0.235655796366 0.380495902194 0.225184130528} H6 21 1
1 {} {0.105785957435 0.462907855338 0.169863266561} H7 22 1
1 {} {0.116668785267 0.438943910566 0.282188545196} H8 23 1
1 {} {0.154567284033 0.41654125733 0.196365513097} H9 24 1
1 {} {0.169669680084 0.585305274368 0.100190321967} H10 25 1
1 {} {0.100097477315 0.584495785978 0.290929609808} H11 26 1
1 {} {0.372254813335 0.560081326359 0.263396156551} H12 27 1
1 {} {0.354736839998 0.598853885665 0.414148092282} H13 28 1
1 {} {0.469051585349 0.423937231178 0.405329426527} H14 29 1
1 {} {0.446719006771 0.456361474056 0.25546968492} H15 30 1
1 {} {0.338802496288 0.373545598395 0.436964491661} H16 31 1
1 {} {0.409812585463 0.388502766724 0.516305450614} H17 32 1
1 {} {0.309389213421 0.476986370398 0.551603303881} H18 33 1
1 {} {0.356900255833 0.491110898094 0.606635175189} H19 34 1
1 {} {0.489467973253 0.568899164947 0.312803668933} H20 35 1
1 {} {0.469000342017 0.577848021574 0.41484770538} H21 36 1
6 {} {0.650468535973 0.638563271793 0.49398182124} C4 37 1
14 {} {0.611166151986 0.574753412097 0.447430722194} Si6 38 1
14 {} {0.64747638577 0.725007424439 0.448921325903} Si7 39 1
8 {} {0.606893509903 0.583000549449 0.337786574665} O5 40 1
8 {} {0.630649971098 0.499724226579 0.470685875316} O6 41 1
6 {} {0.55505731784 0.580892594887 0.499424094924} C5 42 1
6 {} {0.599756820486 0.775363003182 0.493713012896} C6 43 1
8 {} {0.643593764236 0.713808856212 0.33846936533} O7 44 1
8 {} {0.694882326647 0.766708081314 0.464646947109} O8 45 1
14 {} {0.640663553446 0.42165351241 0.442892400235} Si8 46 1
7 {} {0.595158210052 0.369714783499 0.460831518348} N4 47 1
14 {} {0.575627959283 0.320392409384 0.372068156677} Si9 48 1
14 {} {0.570477754628 0.366045629949 0.56721442327} Si10 49 1
7 {} {0.605737362896 0.384896086482 0.654207580161} N5 50 1
7 {} {0.610519656237 0.257637933138 0.334539007232} N6 51 1
1 {} {0.645860758833 0.639703716827 0.566927281851} H22 52 1
1 {} {0.684564390244 0.620166654748 0.481617470974} H23 53 1
1 {} {0.619934746649 0.624553292999 0.314802015494} H24 54 1
1 {} {0.55460080786 0.571835486373 0.571733031936} H25 55 1
1 {} {0.534862982672 0.541753372021 0.467647564937} H26 56 1
1 {} {0.539501379312 0.629678132614 0.485926524743} H27 57 1
1 {} {0.598985988105 0.825829988897 0.464325527807} H28 58 1
1 {} {0.601828112369 0.78091751433 0.566697551611} H29 59 1
1 {} {0.567608430494 0.751344621819 0.478744167628} H30 60 1
1 {} {0.651133826001 0.751394981768 0.300447320081} H31 61 1
1 {} {0.695300644932 0.801429601418 0.509596723497} H32 62 1
1 {} {0.652084869276 0.416765216719 0.346055596197} H33 63 1
1 {} {0.679870065619 0.401289463121 0.497737560123} H34 64 1
1 {} {0.533870144915 0.288481707769 0.404831922847} H35 65 1
1 {} {0.567398855312 0.363204108592 0.292448410058} H36 66 1
1 {} {0.533164155105 0.415213007933 0.573951814965} H37 67 1
1 {} {0.553498997275 0.296406773237 0.578809416029} H38 68 1
1 {} {0.612262113194 0.433578474395 0.668834042893} H39 69 1
1 {} {0.632816804037 0.35595093983 0.667454927998} H40 70 1
1 {} {0.635095449822 0.268611554013 0.290167235025} H41 71 1
1 {} {0.619921850836 0.219598394031 0.375512457483} 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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