iterations/neb0_image03_iter11.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
@end
@data
6 {} {0.352972801099 0.550243146402 0.422169531327} C1 1 1
14 {} {0.333906934485 0.517222527955 0.533248297291} Si1 2 1
14 {} {0.40818036505 0.592476111425 0.417939637988} Si2 3 1
8 {} {0.337176205666 0.57751671284 0.608491012895} O1 4 1
8 {} {0.280989727169 0.495324676805 0.525252213079} O2 5 1
6 {} {0.365557793524 0.441262814275 0.568646780121} C2 6 1
6 {} {0.457225494991 0.534882591637 0.41169303739} C3 7 1
8 {} {0.409826030599 0.636732293607 0.513107848094} O3 8 1
8 {} {0.408500082804 0.64339295827 0.330183542482} O4 9 1
14 {} {0.228673788343 0.500859549134 0.555902084305} Si3 10 1
7 {} {0.209042384389 0.42213552464 0.587316186312} N1 11 1
14 {} {0.172982541583 0.417857990098 0.679096447934} Si4 12 1
14 {} {0.22460208579 0.352143687459 0.523316441772} Si5 13 1
7 {} {0.225828720342 0.36461943157 0.409774831397} N2 14 1
7 {} {0.125467115656 0.466192131008 0.672020657138} N3 15 1
1 {} {0.352518636247 0.50980913245 0.372132506055} H1 16 1
1 {} {0.32801671174 0.587367912778 0.400170497486} H2 17 1
1 {} {0.360946765368 0.609665793869 0.595419015925} H3 18 1
1 {} {0.362225242436 0.400272647099 0.52013897812} H4 19 1
1 {} {0.352885215862 0.423200671799 0.633142611148} H5 20 1
1 {} {0.401272212893 0.452244683966 0.576905038437} H6 21 1
1 {} {0.489039019051 0.562446510535 0.410969640799} H7 22 1
1 {} {0.455813527813 0.504231878074 0.350765289506} H8 23 1
1 {} {0.458179237257 0.500711398009 0.469112032447} H9 24 1
1 {} {0.435032460312 0.666126885949 0.523362167508} H10 25 1
1 {} {0.436856241041 0.652085173192 0.301410049156} H11 26 1
1 {} {0.222900417506 0.546522310052 0.633882454263} H12 27 1
1 {} {0.203167529249 0.527430398436 0.478175554534} H13 28 1
1 {} {0.160112014361 0.346124507666 0.687322875326} H14 29 1
1 {} {0.19602845173 0.442161284324 0.761038895112} H15 30 1
1 {} {0.270522591433 0.330454456691 0.548247605976} H16 31 1
1 {} {0.191486085976 0.298731210269 0.5436687284} H17 32 1
1 {} {0.252285122619 0.388520052033 0.381808656424} H18 33 1
1 {} {0.197349421594 0.37520081028 0.375760642096} H19 34 1
1 {} {0.125294817835 0.513785583612 0.695770638312} H20 35 1
1 {} {0.102807742331 0.460186768754 0.622232684252} H21 36 1
6 {} {0.589010072095 0.33240704375 0.3097193618} C4 37 1
14 {} {0.584240694418 0.365910089012 0.42674605033} Si6 38 1
14 {} {0.573048690056 0.243338374075 0.291722818745} Si7 39 1
8 {} {0.612918498768 0.316893040306 0.494749428484} O5 40 1
8 {} {0.606857920131 0.441009334881 0.431679414974} O6 41 1
6 {} {0.525009606922 0.374573328076 0.463336392598} C5 42 1
6 {} {0.512164170655 0.232705859709 0.268172757588} C6 43 1
8 {} {0.588233712484 0.204696455538 0.386046169397} O7 44 1
8 {} {0.602727805966 0.206273285107 0.211902053805} O8 45 1
14 {} {0.650620368946 0.485787197372 0.460357990257} Si8 46 1
7 {} {0.635072934886 0.566832688341 0.487350207882} N4 47 1
14 {} {0.641606359214 0.594575116649 0.597737079213} Si9 48 1
14 {} {0.61114630632 0.62055382696 0.408604895553} Si10 49 1
7 {} {0.622273466624 0.601354274521 0.298639529133} N5 50 1
7 {} {0.694354395622 0.614334856012 0.634126559189} N6 51 1
1 {} {0.569596466077 0.364174548169 0.263754607719} H22 52 1
1 {} {0.624337141969 0.337552520452 0.290124570655} H23 53 1
1 {} {0.611313907455 0.269763080525 0.477211773916} H24 54 1
1 {} {0.505937814352 0.407529832897 0.418754766074} H25 55 1
1 {} {0.523755398213 0.396123613523 0.530798259808} H26 56 1
1 {} {0.50819442287 0.325707806673 0.465685457163} H27 57 1
1 {} {0.50284871749 0.179593310497 0.263540442628} H28 58 1
1 {} {0.502903226334 0.25685971401 0.204817537163} H29 59 1
1 {} {0.491748579757 0.255590044622 0.320931174545} H30 60 1
1 {} {0.591045873849 0.156365714618 0.383801378235} H31 61 1
1 {} {0.58956635143 0.202317866015 0.153130235531} H32 62 1
1 {} {0.672635582635 0.457062929512 0.541043249591} H33 63 1
1 {} {0.682316543084 0.485443378564 0.383707461165} H34 64 1
1 {} {0.614052112617 0.656650221194 0.604405999689} H35 65 1
1 {} {0.62521073699 0.541586131105 0.659451651886} H36 66 1
1 {} {0.561420761989 0.619775277 0.416022999021} H37 67 1
1 {} {0.628177863348 0.689415421149 0.426421205416} H38 68 1
1 {} {0.605896798267 0.562816738808 0.26869211462} H39 69 1
1 {} {0.653913763579 0.604835694618 0.274450782085} H40 70 1
1 {} {0.715716065609 0.577188193939 0.65192052526} H41 71 1
1 {} {0.711287296862 0.653387313852 0.60693426616} H42 72 1
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@Columns Bond
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Atom2 reference Atom
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