iterations/neb0_image09_iter47.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_image09
@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 {} {0.227390814576 0.524684657354 0.346676368405} C1 1 1
14 {} {0.279850460775 0.486970699382 0.304036507718} Si1 2 1
14 {} {0.181411546252 0.533222478652 0.266352249152} Si2 3 1
8 {} {0.294328321077 0.518106444077 0.20619461159} O1 4 1
8 {} {0.315479624846 0.51382357291 0.381835546147} O2 5 1
6 {} {0.280455843616 0.393940232805 0.299437473255} C2 6 1
6 {} {0.1503049752 0.453223321775 0.248525043909} C3 7 1
8 {} {0.206277149788 0.560680561817 0.17346848171} O3 8 1
8 {} {0.146160029142 0.593247503624 0.294693964912} O4 9 1
14 {} {0.367623366596 0.533037915477 0.380187339541} Si3 10 1
7 {} {0.398087190758 0.462914853428 0.407939633093} N1 11 1
14 {} {0.438575116334 0.454224427564 0.328460230381} Si4 12 1
14 {} {0.38448731273 0.416420885382 0.507207171571} Si5 13 1
7 {} {0.357799329732 0.454961722974 0.595557308801} N2 14 1
7 {} {0.426069012286 0.566083412399 0.285553596071} N3 15 1
1 {} {0.216869062597 0.495905979867 0.405690704088} H1 16 1
1 {} {0.236706562704 0.575036956942 0.370794676246} H2 17 1
1 {} {0.269291130504 0.540840384344 0.176037649379} H3 18 1
1 {} {0.275160177075 0.370803381607 0.36504477355} H4 19 1
1 {} {0.312175865869 0.374873715365 0.272775856388} H5 20 1
1 {} {0.253781435402 0.37729164943 0.254542811588} H6 21 1
1 {} {0.123763287561 0.459647556355 0.198730860644} H7 22 1
1 {} {0.134677867359 0.436068576844 0.311007776096} H8 23 1
1 {} {0.172412277754 0.412866513606 0.225340069965} H9 24 1
1 {} {0.187119497353 0.582566495562 0.129243814923} H10 25 1
1 {} {0.117685292327 0.579922451897 0.32122751194} H11 26 1
1 {} {0.381988809609 0.554185145756 0.284125580842} H12 27 1
1 {} {0.37413071192 0.595029293557 0.442941926046} H13 28 1
1 {} {0.483596238485 0.452674499845 0.404941054644} H14 29 1
1 {} {0.452867445419 0.408082618629 0.252561546091} H15 30 1
1 {} {0.352704520453 0.360723976487 0.47359571573} H16 31 1
1 {} {0.426978515587 0.384640408875 0.545241551284} H17 32 1
1 {} {0.326388193626 0.474760657149 0.583322784749} H18 33 1
1 {} {0.374240445978 0.488672189524 0.637617670309} H19 34 1
1 {} {0.468220004844 0.564619402778 0.297579199403} H20 35 1
1 {} {0.379736001092 0.601578862759 0.335159586443} H21 36 1
6 {} {0.658937349209 0.647534444856 0.466287522227} C4 37 1
14 {} {0.615487894112 0.584652590246 0.445725265157} Si6 38 1
14 {} {0.635942677902 0.732372952485 0.417697049908} Si7 39 1
8 {} {0.582711126775 0.590926096942 0.34796677819} O5 40 1
8 {} {0.625777581092 0.505741184541 0.440610567763} O6 41 1
6 {} {0.574014902764 0.58440647753 0.539414858281} C5 42 1
6 {} {0.58288599454 0.776433567596 0.464388327193} C6 43 1
8 {} {0.62668174223 0.71809783422 0.309033094533} O7 44 1
8 {} {0.680297856723 0.782950480776 0.428783558412} O8 45 1
14 {} {0.625323394782 0.422428462691 0.413950650066} Si8 46 1
7 {} {0.577608018592 0.373424009697 0.432888600866} N4 47 1
14 {} {0.558217364541 0.322820610009 0.34423030815} Si9 48 1
14 {} {0.554379937704 0.3678844228 0.541680034358} Si10 49 1
7 {} {0.590471556676 0.386790408106 0.624733823511} N5 50 1
7 {} {0.592481293923 0.260471193813 0.30450380038} N6 51 1
1 {} {0.639659897808 0.645698756476 0.533401602233} H22 52 1
1 {} {0.697595365408 0.643538509364 0.464336885221} H23 53 1
1 {} {0.594512514884 0.624804006833 0.291742029346} H24 54 1
1 {} {0.579986827296 0.612343818119 0.623204289422} H25 55 1
1 {} {0.582701901442 0.511469899694 0.531489540575} H26 56 1
1 {} {0.538809687018 0.605814753255 0.493297323015} H27 57 1
1 {} {0.581628803055 0.82739015219 0.434686914875} H28 58 1
1 {} {0.58435780508 0.783647713549 0.53728519117} H29 59 1
1 {} {0.550054084295 0.753747629159 0.448979464846} H30 60 1
1 {} {0.632513686057 0.755087439697 0.266980692832} H31 61 1
1 {} {0.678468108749 0.811160840981 0.483302346362} H32 62 1
1 {} {0.634343623465 0.417564638519 0.314569575983} H33 63 1
1 {} {0.664171670715 0.400482714194 0.469326504724} H34 64 1
1 {} {0.516101463027 0.290708170832 0.376389121461} H35 65 1
1 {} {0.549453022606 0.366783006334 0.264611800934} H36 66 1
1 {} {0.519121889104 0.418543815543 0.560052981181} H37 67 1
1 {} {0.535726908334 0.298488489683 0.55042485847} H38 68 1
1 {} {0.594688485261 0.435507538429 0.642097428004} H39 69 1
1 {} {0.619020694631 0.357977817275 0.642865401924} H40 70 1
1 {} {0.616947772387 0.27145073196 0.260684179224} H41 71 1
1 {} {0.601801548087 0.221824581333 0.34453701101} H42 72 1
@end
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Constraints string {a b c A B G}
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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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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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@data
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