iterations/neb0_image05_iter41.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 {} {0.236227530893 0.527565863604 0.344019644868} C1 1 1
14 {} {0.285542712893 0.48047571649 0.318224337199} Si1 2 1
14 {} {0.191237917119 0.524180194873 0.267607049518} Si2 3 1
8 {} {0.293773135455 0.471762164551 0.191565723514} O1 4 1
8 {} {0.318848506301 0.522189226981 0.386762781917} O2 5 1
6 {} {0.284688868101 0.387824116184 0.317166303598} C2 6 1
6 {} {0.158106711144 0.446808983409 0.257192249415} C3 7 1
8 {} {0.207579204239 0.569954452448 0.180804316214} O3 8 1
8 {} {0.154780341167 0.566501900441 0.332881547146} O4 9 1
14 {} {0.371842190066 0.542561637972 0.397258449514} Si3 10 1
7 {} {0.380377975555 0.451282063188 0.422857166058} N1 11 1
14 {} {0.384466399707 0.415805936425 0.201784153027} Si4 12 1
14 {} {0.386735397578 0.409205921377 0.533769719847} Si5 13 1
7 {} {0.355662178927 0.447798958808 0.616603425145} N2 14 1
7 {} {0.21283853165 0.632085451164 -0.0937078813407} N3 15 1
1 {} {0.225815781828 0.498115605715 0.401498325887} H1 16 1
1 {} {0.251371868551 0.577512246806 0.360898146216} H2 17 1
1 {} {0.284807306585 0.536678106572 0.171033408409} H3 18 1
1 {} {0.277132504916 0.352803132463 0.371519343669} H4 19 1
1 {} {0.314424444953 0.359272439165 0.294484764641} H5 20 1
1 {} {0.257401270242 0.379443365722 0.269186970253} H6 21 1
1 {} {0.132158300603 0.466151638393 0.207992289286} H7 22 1
1 {} {0.139465678576 0.439864852369 0.323570580811} H8 23 1
1 {} {0.17465035357 0.398898088961 0.235703767862} H9 24 1
1 {} {0.180435390415 0.590042431835 0.139466520716} H10 25 1
1 {} {0.123251843645 0.552941506249 0.350174041723} H11 26 1
1 {} {0.386129355266 0.556833200279 0.320045549337} H12 27 1
1 {} {0.379536251914 0.591541482696 0.461749226351} H13 28 1
1 {} {0.493030805443 0.512605468466 0.365720521007} H14 29 1
1 {} {0.438293057965 0.30174196501 0.173428619745} H15 30 1
1 {} {0.359367161079 0.355620048552 0.484135681832} H16 31 1
1 {} {0.436442449309 0.381322806112 0.543548463755} H17 32 1
1 {} {0.330447165487 0.472788798523 0.588515302379} H18 33 1
1 {} {0.371247903908 0.496694289826 0.64460556966} H19 34 1
1 {} {0.45002042607 0.478572220088 0.267243548011} H20 35 1
1 {} {0.132937800128 0.630943539658 0.0129858586091} H21 36 1
6 {} {0.698363290668 0.676427782615 0.448391896763} C4 37 1
14 {} {0.668530553359 0.620721973507 0.51461792931} Si6 38 1
14 {} {0.63678702787 0.748262573909 0.395194958133} Si7 39 1
8 {} {0.517810604651 0.620473910551 0.417320758301} O5 40 1
8 {} {0.643661449245 0.510006256433 0.435552931111} O6 41 1
6 {} {0.700512985367 0.638137874096 0.813077449748} C5 42 1
6 {} {0.580147124627 0.78577700415 0.45472687882} C6 43 1
8 {} {0.622035399795 0.720862400028 0.289439626651} O7 44 1
8 {} {0.679965290018 0.804259238897 0.404472582031} O8 45 1
14 {} {0.62351023839 0.427183461847 0.421016377222} Si8 46 1
7 {} {0.574289723953 0.373270546604 0.415898215289} N4 47 1
14 {} {0.559726566128 0.321636990109 0.347014374361} Si9 48 1
14 {} {0.53326658548 0.367136958855 0.505789431066} Si10 49 1
7 {} {0.602373796442 0.392748021799 0.596612531092} N5 50 1
7 {} {0.568446809731 0.25593880321 0.26123852016} N6 51 1
1 {} {0.648938537087 0.650461375996 0.50832461793} H22 52 1
1 {} {0.734835419444 0.685583501275 0.44907790029} H23 53 1
1 {} {0.572501534182 0.606813380831 0.29492341499} H24 54 1
1 {} {0.661928675515 0.694709102587 0.89689561807} H25 55 1
1 {} {0.840707465388 0.410541475133 0.80812016173} H26 56 1
1 {} {0.584259703914 0.574441934855 0.584913385518} H27 57 1
1 {} {0.575530343172 0.835300767094 0.418766500294} H28 58 1
1 {} {0.579966834365 0.794335766757 0.528983232545} H29 59 1
1 {} {0.545962709118 0.766122549084 0.442346835274} H30 60 1
1 {} {0.628871227203 0.751060329442 0.241023532483} H31 61 1
1 {} {0.676699892318 0.817892521216 0.463489674144} H32 62 1
1 {} {0.628040863323 0.42882362795 0.305228019839} H33 63 1
1 {} {0.664355201141 0.414696748538 0.470090124838} H34 64 1
1 {} {0.511478120185 0.303801111206 0.376328417394} H35 65 1
1 {} {0.543912306682 0.373054694223 0.264353719452} H36 66 1
1 {} {0.502105487286 0.409737883511 0.583292238873} H37 67 1
1 {} {0.534450694419 0.285899775647 0.544649233616} H38 68 1
1 {} {0.57771324287 0.431328189379 0.630113376147} H39 69 1
1 {} {0.60392830588 0.366721620112 0.635645701195} H40 70 1
1 {} {0.599687506227 0.272139345395 0.235043373191} H41 71 1
1 {} {0.581300720623 0.204603200134 0.305541634368} 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}}}
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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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Type string atom
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@data
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