iterations/neb0_image03_iter4.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 {} {0.352959345249 0.550270497113 0.422146430742} C1 1 1
14 {} {0.333879927238 0.517239907797 0.533228509313} Si1 2 1
14 {} {0.408177021552 0.592409417761 0.417978080595} Si2 3 1
8 {} {0.337158806009 0.577539470122 0.608480190837} O1 4 1
8 {} {0.281018523136 0.495296539734 0.525267037858} O2 5 1
6 {} {0.365552528554 0.441294922223 0.568617534748} C2 6 1
6 {} {0.457255812979 0.534804611243 0.411706536648} C3 7 1
8 {} {0.409798063716 0.636790209423 0.513062587487} O3 8 1
8 {} {0.408509562031 0.643291431016 0.33018478678} O4 9 1
14 {} {0.228649561368 0.500860694688 0.555910983173} Si3 10 1
7 {} {0.209017601451 0.422166015923 0.587321194643} N1 11 1
14 {} {0.172973613021 0.417839966883 0.679121037052} Si4 12 1
14 {} {0.224604014775 0.352176181663 0.523358906081} Si5 13 1
7 {} {0.225835289391 0.364537696375 0.409769756605} N2 14 1
7 {} {0.125467068022 0.466160643638 0.671999128512} N3 15 1
1 {} {0.352500869472 0.509830802126 0.372126134197} H1 16 1
1 {} {0.328016867697 0.587427315524 0.400162115811} H2 17 1
1 {} {0.360937365043 0.609670091529 0.595424856623} H3 18 1
1 {} {0.362223565991 0.400297031815 0.520112827214} H4 19 1
1 {} {0.352872099252 0.423238286496 0.633112950172} H5 20 1
1 {} {0.401258780161 0.452271081891 0.576901745982} H6 21 1
1 {} {0.489040194783 0.562434881225 0.410930158649} H7 22 1
1 {} {0.455830379758 0.504196285467 0.350725117792} H8 23 1
1 {} {0.458217789113 0.500638254948 0.469121068231} H9 24 1
1 {} {0.435040159533 0.666112372014 0.523356378063} H10 25 1
1 {} {0.436852827699 0.652084036204 0.301412547229} H11 26 1
1 {} {0.222877088895 0.546536556209 0.633896306582} H12 27 1
1 {} {0.203139953255 0.527438151552 0.478180228538} H13 28 1
1 {} {0.160086522621 0.34611109618 0.687304185929} H14 29 1
1 {} {0.196013154464 0.442155553861 0.761070627806} H15 30 1
1 {} {0.270541584931 0.330463704251 0.548286608518} H16 31 1
1 {} {0.191482088939 0.298736577618 0.543662709233} H17 32 1
1 {} {0.252266717168 0.388523954736 0.381829197088} H18 33 1
1 {} {0.197359558575 0.375190609235 0.37576714284} H19 34 1
1 {} {0.125274414547 0.513738615736 0.695763637519} H20 35 1
1 {} {0.102797458222 0.460208459824 0.622220451717} H21 36 1
6 {} {0.589017382935 0.332403375524 0.309718351097} C4 37 1
14 {} {0.5842218995 0.36590387147 0.426710392681} Si6 38 1
14 {} {0.573061288928 0.24329609201 0.291765926807} Si7 39 1
8 {} {0.612871707618 0.316891894662 0.494713944227} O5 40 1
8 {} {0.606890713271 0.441038916748 0.431698276596} O6 41 1
6 {} {0.524987533096 0.374648013652 0.463305461953} C5 42 1
6 {} {0.512164231051 0.232707682216 0.268162222208} C6 43 1
8 {} {0.588326537193 0.204679434661 0.386067551241} O7 44 1
8 {} {0.602768390426 0.206308183835 0.211919321218} O8 45 1
14 {} {0.650630871317 0.485805919768 0.460433220699} Si8 46 1
7 {} {0.63505888119 0.566919269579 0.487124065746} N4 47 1
14 {} {0.641562520421 0.594581202177 0.597927076012} Si9 48 1
14 {} {0.611183967056 0.620584118836 0.408461421588} Si10 49 1
7 {} {0.622264766524 0.60147480389 0.298277965233} N5 50 1
7 {} {0.694313598383 0.614261147703 0.633909755044} N6 51 1
1 {} {0.569596682427 0.364161002348 0.263758650452} H22 52 1
1 {} {0.6243403438 0.337537143652 0.290117793546} H23 53 1
1 {} {0.611312326341 0.26975410308 0.477228585944} H24 54 1
1 {} {0.505880809166 0.407611197637 0.418775841798} H25 55 1
1 {} {0.523764568663 0.396138884907 0.53083758829} H26 56 1
1 {} {0.508196492589 0.325748223518 0.465701113232} H27 57 1
1 {} {0.502827346834 0.179593891945 0.263508245182} H28 58 1
1 {} {0.502927227258 0.256876878592 0.204792176199} H29 59 1
1 {} {0.4917400545 0.255621145779 0.320891287574} H30 60 1
1 {} {0.591008643974 0.156330627356 0.383820749826} H31 61 1
1 {} {0.589571119988 0.202299830902 0.153181981495} H32 62 1
1 {} {0.672618986441 0.457037910656 0.540993063021} H33 63 1
1 {} {0.68233976155 0.485426372669 0.383710275536} H34 64 1
1 {} {0.61407407822 0.656725577842 0.604517534133} H35 65 1
1 {} {0.625223662303 0.541545925471 0.659726538292} H36 66 1
1 {} {0.561506044969 0.619679396181 0.41609757832} H37 67 1
1 {} {0.62816757988 0.689356132148 0.426593204952} H38 68 1
1 {} {0.605942302242 0.562772518669 0.268804063279} H39 69 1
1 {} {0.653927970973 0.604851761314 0.274525443839} H40 70 1
1 {} {0.715736390851 0.57716917295 0.651927762496} H41 71 1
1 {} {0.711319103337 0.653402782807 0.606862176698} H42 72 1
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