iterations/neb0_image01_iter13.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_image01
@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 {} {0.349250299661 0.559858870935 0.421641682851} C1 1 1
14 {} {0.330158026497 0.526816464353 0.532670640582} Si1 2 1
14 {} {0.404461486753 0.602020329253 0.417359413977} Si2 3 1
8 {} {0.333497505743 0.587138789374 0.607911729329} O1 4 1
8 {} {0.277286535057 0.504956015086 0.52469835246} O2 5 1
6 {} {0.361870842845 0.450904425086 0.568089082199} C2 6 1
6 {} {0.453580617761 0.544431642572 0.411178387311} C3 7 1
8 {} {0.406150514373 0.646338632593 0.51252166624} O3 8 1
8 {} {0.404822633508 0.653095078012 0.329707183232} O4 9 1
14 {} {0.224892991208 0.51047405129 0.555358466783} Si3 10 1
7 {} {0.205333671789 0.43173928609 0.586790982075} N1 11 1
14 {} {0.169298541501 0.427485869691 0.678645841149} Si4 12 1
14 {} {0.220933058878 0.361754111837 0.522760529865} Si5 13 1
7 {} {0.22214672174 0.374281317294 0.409227371845} N2 14 1
7 {} {0.121785956996 0.475832462685 0.671526809569} N3 15 1
1 {} {0.34882623028 0.519449978451 0.371591727702} H1 16 1
1 {} {0.3243135383 0.597011097546 0.399632787725} H2 17 1
1 {} {0.357241415725 0.619282122693 0.594882190169} H3 18 1
1 {} {0.358539686714 0.409906142526 0.519598501647} H4 19 1
1 {} {0.349201331857 0.432849087937 0.63259814006} H5 20 1
1 {} {0.397583593021 0.461901482552 0.576368262648} H6 21 1
1 {} {0.485373711308 0.572054574191 0.41039457226} H7 22 1
1 {} {0.452185317129 0.51382273522 0.350223971748} H8 23 1
1 {} {0.454549284102 0.510229090395 0.468605610599} H9 24 1
1 {} {0.431320907876 0.675762597638 0.522811594798} H10 25 1
1 {} {0.433151655614 0.6616890574 0.300847038324} H11 26 1
1 {} {0.219206991864 0.556162727991 0.633329227417} H12 27 1
1 {} {0.1994667356 0.537081975315 0.477610552371} H13 28 1
1 {} {0.156428764192 0.355769124497 0.686798286838} H14 29 1
1 {} {0.192350332236 0.45181930939 0.760541364516} H15 30 1
1 {} {0.266855052398 0.340088599195 0.547706414453} H16 31 1
1 {} {0.187801001768 0.30837111757 0.543128016394} H17 32 1
1 {} {0.24859949735 0.398171896187 0.38125697394} H18 33 1
1 {} {0.193653855188 0.384848433053 0.37520824943} H19 34 1
1 {} {0.121608139253 0.523428379489 0.695226769493} H20 35 1
1 {} {0.0991258849114 0.469833989316 0.621701482857} H21 36 1
6 {} {0.59270364223 0.322779161025 0.310232443505} C4 37 1
14 {} {0.587922768074 0.356310008532 0.427213386298} Si6 38 1
14 {} {0.576738835767 0.233696638888 0.292337943091} Si7 39 1
8 {} {0.616537114435 0.307271155667 0.495268953689} O5 40 1
8 {} {0.610578519443 0.43140101766 0.432230324018} O6 41 1
6 {} {0.528659119239 0.365075532206 0.463823273565} C5 42 1
6 {} {0.515843550974 0.223063414431 0.268728365548} C6 43 1
8 {} {0.592061869517 0.195063050738 0.386578466652} O7 44 1
8 {} {0.606454359282 0.196674182699 0.212490307726} O8 45 1
14 {} {0.65429831175 0.476193360366 0.460881382246} Si8 46 1
7 {} {0.638798930326 0.557245409375 0.487972834874} N4 47 1
14 {} {0.645287692713 0.584913791162 0.598332003988} Si9 48 1
14 {} {0.614811382707 0.610928101466 0.409056274475} Si10 49 1
7 {} {0.626045704919 0.591618054687 0.299090765832} N5 50 1
7 {} {0.69796784863 0.604660782411 0.634688207458} N6 51 1
1 {} {0.573281123387 0.354534066347 0.264290403689} H22 52 1
1 {} {0.628028285011 0.327899328925 0.290649822786} H23 53 1
1 {} {0.615002060675 0.260118556163 0.477737631766} H24 54 1
1 {} {0.509519965385 0.398060839465 0.419281150719} H25 55 1
1 {} {0.527431278698 0.386506169798 0.531371880713} H26 56 1
1 {} {0.511869037899 0.31615746092 0.46617752814} H27 57 1
1 {} {0.506535594346 0.169945978363 0.264080833311} H28 58 1
1 {} {0.506587284071 0.247216415675 0.205357528732} H29 59 1
1 {} {0.495426276748 0.245951866166 0.321478989608} H30 60 1
1 {} {0.594744710055 0.146714554555 0.384327575683} H31 61 1
1 {} {0.593266461731 0.192689079905 0.153713348464} H32 62 1
1 {} {0.676313987928 0.447427713692 0.541533227968} H33 63 1
1 {} {0.686002230174 0.475795846161 0.384225371072} H34 64 1
1 {} {0.617758514828 0.646992236351 0.604945461588} H35 65 1
1 {} {0.628916500661 0.531950011012 0.659986538188} H36 66 1
1 {} {0.565080665206 0.610122488529 0.416592912872} H37 67 1
1 {} {0.631880844593 0.679747494251 0.4269552317} H38 68 1
1 {} {0.609599526192 0.553274063398 0.269307948158} H39 69 1
1 {} {0.657526034093 0.595174373785 0.275077644223} H40 70 1
1 {} {0.719464013953 0.567450367547 0.652506691238} H41 71 1
1 {} {0.715035586893 0.643842869806 0.607413772346} H42 72 1
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