iterations/neb0_image03_iter9.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#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
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@data
6 {} {0.352963051939 0.550250992063 0.422166100163} C1 1 1
14 {} {0.333921006856 0.517241115601 0.533247089762} Si1 2 1
14 {} {0.408188019163 0.592459651021 0.417948056287} Si2 3 1
8 {} {0.337161509804 0.577511174426 0.608485877977} O1 4 1
8 {} {0.280952545222 0.495307996657 0.525268859383} O2 5 1
6 {} {0.365553306742 0.44127368569 0.568637408708} C2 6 1
6 {} {0.45722958705 0.534858392311 0.41169854724} C3 7 1
8 {} {0.409814477516 0.63674897352 0.513089200738} O3 8 1
8 {} {0.408498410987 0.643352933345 0.33018992205} O4 9 1
14 {} {0.228691681195 0.500865160299 0.555891941867} Si3 10 1
7 {} {0.209033211256 0.422143005783 0.587318556654} N1 11 1
14 {} {0.172979416131 0.417849833249 0.679110112024} Si4 12 1
14 {} {0.224605450939 0.352144395286 0.523327776212} Si5 13 1
7 {} {0.225825253363 0.364593411705 0.409771755816} N2 14 1
7 {} {0.125461246501 0.466177458304 0.672000401623} N3 15 1
1 {} {0.35251192165 0.509816651156 0.372128480855} H1 16 1
1 {} {0.328018161185 0.587388446584 0.400167329779} H2 17 1
1 {} {0.360950200571 0.609676425232 0.595417011718} H3 18 1
1 {} {0.362224881199 0.400281922817 0.52012993618} H4 19 1
1 {} {0.35288074527 0.423214500513 0.63313052483} H5 20 1
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1 {} {0.489041348976 0.562442847909 0.410955974013} H7 22 1
1 {} {0.455819966873 0.504218601893 0.350752519284} H8 23 1
1 {} {0.458194433404 0.500683048892 0.469115844939} H9 24 1
1 {} {0.435036110799 0.666121899004 0.523359267151} H10 25 1
1 {} {0.436859213593 0.652085000261 0.301408523772} H11 26 1
1 {} {0.222891933773 0.54652697951 0.633886935979} H12 27 1
1 {} {0.203157670867 0.527432891613 0.478176190345} H13 28 1
1 {} {0.160103049905 0.346119553772 0.68731585804} H14 29 1
1 {} {0.196023078871 0.44215872334 0.761049181038} H15 30 1
1 {} {0.270526749199 0.330460316856 0.548262211547} H16 31 1
1 {} {0.191485618067 0.298735992713 0.543666756679} H17 32 1
1 {} {0.252281017926 0.38852236612 0.381815005657} H18 33 1
1 {} {0.19735586902 0.375194800583 0.375767947429} H19 34 1
1 {} {0.125287959681 0.513775766471 0.695773975482} H20 35 1
1 {} {0.102807133861 0.460193297571 0.622234164954} H21 36 1
6 {} {0.589009662633 0.332398156344 0.309719909281} C4 37 1
14 {} {0.584238765376 0.365943379006 0.426727084378} Si6 38 1
14 {} {0.573054913024 0.243334135418 0.291733904941} Si7 39 1
8 {} {0.6129045162 0.316877321545 0.494744448372} O5 40 1
8 {} {0.60685427286 0.440985488181 0.431683448184} O6 41 1
6 {} {0.524999758371 0.37459564536 0.463332236721} C5 42 1
6 {} {0.512164367806 0.232701967194 0.26816900797} C6 43 1
8 {} {0.588266253643 0.204683748779 0.386054414804} O7 44 1
8 {} {0.602738688728 0.20628331795 0.211894658453} O8 45 1
14 {} {0.650626618436 0.485820039841 0.460350578944} Si8 46 1
7 {} {0.635085527806 0.566856289089 0.487375822709} N4 47 1
14 {} {0.641531128468 0.594542173309 0.597695573886} Si9 48 1
14 {} {0.611170772225 0.620548338791 0.408438768559} Si10 49 1
7 {} {0.622208035888 0.601468937315 0.29869883504} N5 50 1
7 {} {0.694460975404 0.614345299155 0.634051130834} N6 51 1
1 {} {0.569596309565 0.364170224085 0.263754806368} H22 52 1
1 {} {0.624339762739 0.337547633009 0.290121713729} H23 53 1
1 {} {0.611313448868 0.269767445343 0.477220202274} H24 54 1
1 {} {0.505918500256 0.407557920404 0.418764990478} H25 55 1
1 {} {0.523759007029 0.396128324205 0.530804756959} H26 56 1
1 {} {0.508195816827 0.32572752264 0.465689864698} H27 57 1
1 {} {0.502840927009 0.179596667629 0.263529072174} H28 58 1
1 {} {0.502912930531 0.256865371398 0.204810014399} H29 59 1
1 {} {0.491745758285 0.255600976324 0.320916589621} H30 60 1
1 {} {0.591032427824 0.156356606776 0.383810125904} H31 61 1
1 {} {0.589571139587 0.202312058666 0.153161932128} H32 62 1
1 {} {0.672632958416 0.457051406658 0.541041453969} H33 63 1
1 {} {0.682323435546 0.485435608648 0.383719164203} H34 64 1
1 {} {0.614061404069 0.656676660757 0.604453456735} H35 65 1
1 {} {0.625217262822 0.541575643681 0.659551031672} H36 66 1
1 {} {0.561445805257 0.619742393294 0.416048252336} H37 67 1
1 {} {0.628175616552 0.689404427031 0.426486172325} H38 68 1
1 {} {0.605899379029 0.562748530513 0.268688142389} H39 69 1
1 {} {0.653983075414 0.604840657994 0.274417310268} H40 70 1
1 {} {0.715687795464 0.577231633888 0.651900635258} H41 71 1
1 {} {0.711260592093 0.653320992607 0.606957759127} H42 72 1
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