iterations/neb0_image04_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_image04
@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 {} {0.3548097158 0.545420324104 0.422465079965} C1 1 1
14 {} {0.335713297874 0.5123914217 0.533460558302} Si1 2 1
14 {} {0.409963626667 0.587698563728 0.418220953808} Si2 3 1
8 {} {0.33904084415 0.57263414094 0.608728159532} O1 4 1
8 {} {0.282822340104 0.490347997222 0.525526903988} O2 5 1
6 {} {0.36740096304 0.436458464651 0.568893431206} C2 6 1
6 {} {0.458964463187 0.530247485199 0.41189403965} C3 7 1
8 {} {0.41165172407 0.631943583924 0.513371206274} O3 8 1
8 {} {0.410332778321 0.638583160223 0.330443980591} O4 9 1
14 {} {0.230494412119 0.495979621624 0.556138703456} Si3 10 1
7 {} {0.210864184721 0.417287228673 0.587590518801} N1 11 1
14 {} {0.174835850245 0.413002516012 0.679461626867} Si4 12 1
14 {} {0.226444907252 0.347256785543 0.523593551438} Si5 13 1
7 {} {0.22768382841 0.359592133905 0.409985034789} N2 14 1
7 {} {0.12730218719 0.461295451114 0.672313538463} N3 15 1
1 {} {0.354356274029 0.50500371377 0.372411433657} H1 16 1
1 {} {0.329873670887 0.582549944784 0.40043607417} H2 17 1
1 {} {0.362789833562 0.604830731302 0.595683802725} H3 18 1
1 {} {0.364067026721 0.395451422346 0.520408297649} H4 19 1
1 {} {0.354726226712 0.418385055345 0.633392316401} H5 20 1
1 {} {0.403120326635 0.447431391104 0.577167938185} H6 21 1
1 {} {0.490833371287 0.55764874832 0.411256885476} H7 22 1
1 {} {0.457588155672 0.499492732832 0.351059952695} H8 23 1
1 {} {0.459915942727 0.496136249217 0.469309113461} H9 24 1
1 {} {0.436878131956 0.661305533913 0.523600843633} H10 25 1
1 {} {0.438702381698 0.647270427453 0.301715348095} H11 26 1
1 {} {0.22474083924 0.541689900707 0.634117083436} H12 27 1
1 {} {0.20500760649 0.522609519461 0.478425754638} H13 28 1
1 {} {0.16196422048 0.341291158388 0.68759955601} H14 29 1
1 {} {0.197879444682 0.43735300165 0.76134016868} H15 30 1
1 {} {0.272375657368 0.325630192978 0.548522908754} H16 31 1
1 {} {0.193321323496 0.29389747486 0.543945646279} H17 32 1
1 {} {0.254103531125 0.383675941762 0.382108872509} H18 33 1
1 {} {0.19920623654 0.370364243202 0.37604542471} H19 34 1
1 {} {0.127138299294 0.508907520899 0.696017306733} H20 35 1
1 {} {0.1046502172 0.455363438004 0.62249427908} H21 36 1
6 {} {0.587180751536 0.337278914688 0.309429950291} C4 37 1
14 {} {0.582430185967 0.370695832125 0.426468794166} Si6 38 1
14 {} {0.571221137157 0.2482145867 0.291553432214} Si7 39 1
8 {} {0.611096177735 0.321714293506 0.49447512219} O5 40 1
8 {} {0.605011696429 0.445814330744 0.431393027705} O6 41 1
6 {} {0.523282668178 0.379201746722 0.463116042858} C5 42 1
6 {} {0.510334425702 0.237561484729 0.26792784534} C6 43 1
8 {} {0.586488803844 0.209508247678 0.385778693984} O7 44 1
8 {} {0.600899521379 0.211256904385 0.211628014074} O8 45 1
14 {} {0.648753284507 0.490631041888 0.460074964811} Si8 46 1
7 {} {0.633212833525 0.571681061853 0.487104531064} N4 47 1
14 {} {0.639774228261 0.599448854009 0.597542961604} Si9 48 1
14 {} {0.609311337121 0.625406419049 0.408318639731} Si10 49 1
7 {} {0.620437721895 0.606147415352 0.298384708953} N5 50 1
7 {} {0.692512338751 0.619228461925 0.633883516473} N6 51 1
1 {} {0.567747328521 0.369022046497 0.26346392689} H22 52 1
1 {} {0.622508892927 0.342393778278 0.289841622327} H23 53 1
1 {} {0.60947767588 0.274592402073 0.476944217581} H24 54 1
1 {} {0.504254161748 0.412054744223 0.418506657636} H25 55 1
1 {} {0.52193315026 0.400917586188 0.530459083026} H26 56 1
1 {} {0.506377785436 0.33044225522 0.465454521914} H27 57 1
1 {} {0.501002670352 0.184448903119 0.263275934247} H28 58 1
1 {} {0.501059952495 0.261695910007 0.204554959465} H29 59 1
1 {} {0.489901031598 0.260424950542 0.320671956181} H30 60 1
1 {} {0.589206205637 0.161166119888 0.383531673659} H31 61 1
1 {} {0.587719871973 0.207164090645 0.152887858643} H32 62 1
1 {} {0.670779197463 0.461904953864 0.540759514305} H33 63 1
1 {} {0.680462662676 0.490283381607 0.383433165908} H34 64 1
1 {} {0.612202689265 0.661498944179 0.604136674777} H35 65 1
1 {} {0.62336256432 0.54642365571 0.659186873272} H36 66 1
1 {} {0.559570610544 0.624610815058 0.415735345648} H37 67 1
1 {} {0.626325873746 0.694268620845 0.42615007831} H38 68 1
1 {} {0.604052151316 0.5676392514 0.268402060157} H39 69 1
1 {} {0.652071200014 0.609675365391 0.274177250669} H40 70 1
1 {} {0.713850689015 0.582039659937 0.651640798121} H41 71 1
1 {} {0.70945465408 0.658242082628 0.606645593501} H42 72 1
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