iterations/neb0_image03_iter2.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 {} {0.352947751484 0.550268372628 0.422156896603} C1 1 1
14 {} {0.333909751505 0.517264837444 0.533213781568} Si1 2 1
14 {} {0.408188606745 0.59238600908 0.417972426327} Si2 3 1
8 {} {0.337150357466 0.577538014337 0.608479124469} O1 4 1
8 {} {0.28099091204 0.495277747358 0.525277637568} O2 5 1
6 {} {0.365545038363 0.441300159604 0.568607968668} C2 6 1
6 {} {0.457259810644 0.534785807146 0.411696826909} C3 7 1
8 {} {0.409786935221 0.636806669807 0.513068049782} O3 8 1
8 {} {0.408509548758 0.643274239489 0.330185498934} O4 9 1
14 {} {0.228660168431 0.50089057894 0.555886973818} Si3 10 1
7 {} {0.209010286021 0.422170299854 0.587319281473} N1 11 1
14 {} {0.172973744406 0.417815796997 0.679162384271} Si4 12 1
14 {} {0.224614775821 0.352159317044 0.523383498954} Si5 13 1
7 {} {0.225833457782 0.364525228272 0.409767183768} N2 14 1
7 {} {0.125467329788 0.466150578852 0.671982903079} N3 15 1
1 {} {0.352499202648 0.50983549755 0.372123792517} H1 16 1
1 {} {0.328015098417 0.58744046024 0.40015860679} H2 17 1
1 {} {0.360937193117 0.609670532361 0.595422768694} H3 18 1
1 {} {0.36222414716 0.400302138268 0.520109641419} H4 19 1
1 {} {0.352870327028 0.423243353044 0.633111572225} H5 20 1
1 {} {0.401257022487 0.452277411747 0.576901088106} H6 21 1
1 {} {0.48904025 0.562434021489 0.410921973165} H7 22 1
1 {} {0.455833737936 0.504195177735 0.350724836772} H8 23 1
1 {} {0.458224203855 0.500624100009 0.469127195446} H9 24 1
1 {} {0.435044240917 0.666111765881 0.523355216734} H10 25 1
1 {} {0.436851692652 0.652083302154 0.301414468763} H11 26 1
1 {} {0.222871578638 0.546535415696 0.633900934083} H12 27 1
1 {} {0.203135221704 0.527434185739 0.478189541748} H13 28 1
1 {} {0.160082169503 0.346119375538 0.687296909772} H14 29 1
1 {} {0.196009557187 0.44215398051 0.761064707511} H15 30 1
1 {} {0.270540565808 0.330469799398 0.548293047295} H16 31 1
1 {} {0.191480724695 0.298740704432 0.543658183147} H17 32 1
1 {} {0.252266516244 0.388526457443 0.381827758095} H18 33 1
1 {} {0.197358211258 0.375190458247 0.375760578236} H19 34 1
1 {} {0.125269374784 0.513736280468 0.695764249609} H20 35 1
1 {} {0.102793815044 0.460215185162 0.622218797284} H21 36 1
6 {} {0.589014163988 0.332390498686 0.309708197484} C4 37 1
14 {} {0.584237201149 0.365957666162 0.42668979429} Si6 38 1
14 {} {0.573063071511 0.243303341374 0.291797420561} Si7 39 1
8 {} {0.612864074337 0.31688667129 0.494715262213} O5 40 1
8 {} {0.606885825506 0.440996900769 0.431714189894} O6 41 1
6 {} {0.524981727994 0.374658621146 0.463321984392} C5 42 1
6 {} {0.512160978188 0.232699729284 0.268159132518} C6 43 1
8 {} {0.588344359913 0.204672833803 0.386070649279} O7 44 1
8 {} {0.602780688529 0.206307720668 0.211910463095} O8 45 1
14 {} {0.650615361885 0.48584277226 0.460367681593} Si8 46 1
7 {} {0.635119458176 0.566924948293 0.487433803004} N4 47 1
14 {} {0.641373947565 0.594474693995 0.59774799811} Si9 48 1
14 {} {0.61123364119 0.620579340615 0.407972943723} Si10 49 1
7 {} {0.622225927408 0.601535087744 0.298377488162} N5 50 1
7 {} {0.694389659974 0.614285810899 0.633901274744} N6 51 1
1 {} {0.569598568602 0.364158644298 0.263765259369} H22 52 1
1 {} {0.624341429823 0.337536244612 0.290118258155} H23 53 1
1 {} {0.611312769105 0.269746602613 0.477232068263} H24 54 1
1 {} {0.505866788746 0.407634227549 0.418766643566} H25 55 1
1 {} {0.523767148179 0.396139105697 0.530840062382} H26 56 1
1 {} {0.508194927823 0.325750186903 0.465705259951} H27 57 1
1 {} {0.50282420191 0.179596463138 0.263502434028} H28 58 1
1 {} {0.50293047842 0.256882343744 0.204782891228} H29 59 1
1 {} {0.491738498398 0.255628576939 0.320886089795} H30 60 1
1 {} {0.591001525612 0.156326163193 0.383823800984} H31 61 1
1 {} {0.589571927034 0.20229641 0.153189771412} H32 62 1
1 {} {0.672621122577 0.457029512624 0.54100971999} H33 63 1
1 {} {0.682347775673 0.485415285523 0.38372128471} H34 64 1
1 {} {0.61409583341 0.656731801355 0.604548028725} H35 65 1
1 {} {0.625241293971 0.541559045077 0.659775060733} H36 66 1
1 {} {0.56149961487 0.619664918619 0.416138096089} H37 67 1
1 {} {0.628164261886 0.689354858004 0.426661225589} H38 68 1
1 {} {0.605969506751 0.56278887395 0.268862656836} H39 69 1
1 {} {0.653907407106 0.604845791073 0.274568688501} H40 70 1
1 {} {0.715757441 0.577132406254 0.651956381065} H41 71 1
1 {} {0.711336033947 0.653438971485 0.60683804152} H42 72 1
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