./iterations/neb0_image08_iter17.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image08
@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 {} {0.37146626533 0.580916269842 0.411337159539} C1 1 1
14 {} {0.3482922084 0.554148852142 0.521790159553} Si1 2 1
14 {} {0.432974880624 0.590081799024 0.406959839051} Si2 3 1
8 {} {0.361403957126 0.610865887841 0.59792024412} O1 4 1
8 {} {0.293350534444 0.552307990958 0.514977126438} O2 5 1
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6 {} {0.46034827417 0.506864839252 0.392672827629} C3 7 1
8 {} {0.445965516731 0.626439147113 0.505096074606} O3 8 1
8 {} {0.445410927842 0.643259991975 0.325099302375} O4 9 1
14 {} {0.24292789807 0.55686073976 0.556182397344} Si3 10 1
7 {} {0.223208325214 0.478780866086 0.590386675311} N1 11 1
14 {} {0.200755996366 0.470493562307 0.697847452927} Si4 12 1
14 {} {0.223764166162 0.411106458462 0.515276877976} Si5 13 1
7 {} {0.217692323027 0.432303842179 0.404841020477} N2 14 1
7 {} {0.150308363838 0.509525250087 0.71802246093} N3 15 1
1 {} {0.361608734919 0.54504526189 0.35906626601} H1 16 1
1 {} {0.355901805966 0.629224830302 0.394282081294} H2 17 1
1 {} {0.391266984187 0.62924424666 0.588259738246} H3 18 1
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1 {} {0.35146338684 0.455107014885 0.620344947737} H5 20 1
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1 {} {0.452765426929 0.484262022005 0.327240211986} H8 23 1
1 {} {0.455713339028 0.472071880151 0.44916852645} H9 24 1
1 {} {0.476748560904 0.640494958955 0.512548967703} H10 25 1
1 {} {0.476881457363 0.644775793172 0.309464541123} H11 26 1
1 {} {0.241174266238 0.601100148675 0.636438596771} H12 27 1
1 {} {0.214008843335 0.585029528356 0.484556317264} H13 28 1
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1 {} {0.267057040876 0.374537951921 0.521133145324} H16 31 1
1 {} {0.186181416197 0.366439309239 0.541879493146} H17 32 1
1 {} {0.24469084511 0.446942308369 0.368820446403} H18 33 1
1 {} {0.18968908804 0.455703570394 0.382698195727} H19 34 1
1 {} {0.149551307385 0.559144809192 0.732973460057} H20 35 1
1 {} {0.122287619722 0.49577656955 0.684407034924} H21 36 1
6 {} {0.62066611703 0.612296229756 0.351398770492} C4 37 1
14 {} {0.579061554304 0.549881514197 0.389215508101} Si6 38 1
14 {} {0.613800538774 0.700317008585 0.388310649389} Si7 39 1
8 {} {0.532145790608 0.592643060458 0.383535045016} O5 40 1
8 {} {0.576984842615 0.485290179761 0.321907735909} O6 41 1
6 {} {0.587442294007 0.517277199526 0.504351111102} C5 42 1
6 {} {0.631725891521 0.717464454543 0.505479526374} C6 43 1
8 {} {0.558849386781 0.715924662218 0.376748102476} O7 44 1
8 {} {0.64133818488 0.749812359603 0.318418433982} O8 45 1
14 {} {0.57050172447 0.424645366905 0.249196427311} Si8 46 1
7 {} {0.582986470202 0.346495111221 0.29216925069} N4 47 1
14 {} {0.539373209262 0.290177207448 0.315722063511} Si9 48 1
14 {} {0.637586991243 0.321125368631 0.317382995886} Si10 49 1
7 {} {0.678642437517 0.367308945831 0.266227004528} N5 50 1
7 {} {0.5154671329 0.247024637459 0.228657408486} N6 51 1
1 {} {0.653646568133 0.593920831194 0.370141432506} H22 52 1
1 {} {0.618605325206 0.612649547849 0.277990324232} H23 53 1
1 {} {0.532266664476 0.642472462545 0.37902796151} H24 54 1
1 {} {0.619414551575 0.490684205717 0.507229401383} H25 55 1
1 {} {0.561043341555 0.482017930105 0.524081853708} H26 56 1
1 {} {0.588125504637 0.558006509937 0.553609968454} H27 57 1
1 {} {0.626486420403 0.770241210692 0.523632266585} H28 58 1
1 {} {0.667315312459 0.706042442807 0.51478788895} H29 59 1
1 {} {0.612778039241 0.686891044887 0.553236518429} H30 60 1
1 {} {0.548295114193 0.761610069018 0.373748885441} H31 61 1
1 {} {0.659260482972 0.785482712975 0.34341815915} H32 62 1
1 {} {0.522829561517 0.422648259814 0.220394989927} H33 63 1
1 {} {0.599728430229 0.440642669927 0.171719981916} H34 64 1
1 {} {0.559370328854 0.239436997984 0.376808699145} H35 65 1
1 {} {0.502586142182 0.328247561654 0.358930580971} H36 66 1
1 {} {0.646866289245 0.327212033968 0.41491593956} H37 67 1
1 {} {0.641389174471 0.249704812937 0.289263680467} H38 68 1
1 {} {0.691918740602 0.408114297748 0.29655526427} H39 69 1
1 {} {0.681607152584 0.370275105676 0.198843780142} H40 70 1
1 {} {0.493295216423 0.270269519691 0.187774274843} H41 71 1
1 {} {0.532908967637 0.211582808541 0.194785901274} H42 72 1
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