./iterations/neb0_image04_iter14.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_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 {} {0.363870091293 0.561047072081 0.412923674335} C1 1 1
14 {} {0.340649091493 0.534485756318 0.523558307306} Si1 2 1
14 {} {0.42549291281 0.571762356851 0.408459103931} Si2 3 1
8 {} {0.353638752855 0.591170480262 0.599483222472} O1 4 1
8 {} {0.285394560658 0.532611505236 0.51656400267} O2 5 1
6 {} {0.359408357939 0.449240858345 0.558212124308} C2 6 1
6 {} {0.456444094605 0.491198999897 0.393845668205} C3 7 1
8 {} {0.43830208256 0.60692729004 0.507423124956} O3 8 1
8 {} {0.438111804776 0.623665697855 0.32539775993} O4 9 1
14 {} {0.235221978544 0.537208399579 0.557702103053} Si3 10 1
7 {} {0.215431302332 0.459087689464 0.592004745809} N1 11 1
14 {} {0.192975731732 0.450831462745 0.69944490882} Si4 12 1
14 {} {0.215988120879 0.391456041008 0.516943479045} Si5 13 1
7 {} {0.209888106766 0.412655005709 0.406486231702} N2 14 1
7 {} {0.142517366783 0.489831885822 0.719649737797} N3 15 1
1 {} {0.353813633883 0.525346800468 0.360557848414} H1 16 1
1 {} {0.348217812636 0.609408558225 0.395854805963} H2 17 1
1 {} {0.383515403533 0.609564915698 0.589920594391} H3 18 1
1 {} {0.350727331275 0.410633434394 0.508935514718} H4 19 1
1 {} {0.343709256152 0.435410792981 0.621937855645} H5 20 1
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1 {} {0.492445618511 0.50110995734 0.390718559015} H7 22 1
1 {} {0.446944235895 0.467112246232 0.330697749649} H8 23 1
1 {} {0.450311317419 0.455768214822 0.448531213744} H9 24 1
1 {} {0.469150301639 0.621079551856 0.513521357795} H10 25 1
1 {} {0.470123493246 0.62488185275 0.313884414782} H11 26 1
1 {} {0.233410751097 0.581406636548 0.638011528697} H12 27 1
1 {} {0.206257406957 0.565354877421 0.486158515421} H13 28 1
1 {} {0.186293538823 0.377757766652 0.713705789788} H14 29 1
1 {} {0.224502915464 0.479999869109 0.765453269382} H15 30 1
1 {} {0.259244362997 0.354898581046 0.522724909522} H16 31 1
1 {} {0.1784122986 0.346789473649 0.543518817928} H17 32 1
1 {} {0.236911719655 0.427288263255 0.370461696318} H18 33 1
1 {} {0.181919775506 0.436023032792 0.384323384377} H19 34 1
1 {} {0.141779052698 0.539467867788 0.734594589576} H20 35 1
1 {} {0.1145139756 0.476098627502 0.68604631135} H21 36 1
6 {} {0.627085278442 0.631631984795 0.350104693476} C4 37 1
14 {} {0.584187790623 0.569108872359 0.387560101984} Si6 38 1
14 {} {0.621388131552 0.720083895227 0.38661849685} Si7 39 1
8 {} {0.534240776821 0.605662373448 0.382137913705} O5 40 1
8 {} {0.584692424967 0.50470525722 0.320422013036} O6 41 1
6 {} {0.594964009305 0.537132607935 0.50249024002} C5 42 1
6 {} {0.639533595827 0.73713314975 0.503822663298} C6 43 1
8 {} {0.566526101855 0.734877408979 0.375122669074} O7 44 1
8 {} {0.649174297519 0.769430041691 0.316756844064} O8 45 1
14 {} {0.578233086143 0.44420532228 0.247411999817} Si8 46 1
7 {} {0.590804917973 0.366144894114 0.290447377593} N4 47 1
14 {} {0.547169887869 0.309826099155 0.314140035249} Si9 48 1
14 {} {0.645384199891 0.340769363066 0.315762044581} Si10 49 1
7 {} {0.686419494511 0.387007109585 0.264602798232} N5 50 1
7 {} {0.523282694873 0.266747713678 0.227134448934} N6 51 1
1 {} {0.660440840327 0.613252439949 0.368867539122} H22 52 1
1 {} {0.626268175774 0.632374850188 0.276442803} H23 53 1
1 {} {0.536691245052 0.654782917599 0.377492568491} H24 54 1
1 {} {0.627066259502 0.510594005162 0.505157433618} H25 55 1
1 {} {0.56883085676 0.501628613206 0.522741677377} H26 56 1
1 {} {0.595875723091 0.577667163192 0.552023296499} H27 57 1
1 {} {0.634267812192 0.789895390386 0.521998673736} H28 58 1
1 {} {0.67512395005 0.725723381526 0.513193492406} H29 59 1
1 {} {0.620551493742 0.706582241313 0.55157005004} H30 60 1
1 {} {0.556075663311 0.780707595264 0.372208414441} H31 61 1
1 {} {0.667052709503 0.805142219049 0.341837191967} H32 62 1
1 {} {0.530603278766 0.442265733992 0.218724967146} H33 63 1
1 {} {0.607511302357 0.460281052936 0.170034749844} H34 64 1
1 {} {0.567151075944 0.259046750046 0.375208419909} H35 65 1
1 {} {0.510359369187 0.347854063474 0.357297004236} H36 66 1
1 {} {0.654640241983 0.346885792902 0.413323480445} H37 67 1
1 {} {0.649173751284 0.269344475679 0.287637233878} H38 68 1
1 {} {0.699682489939 0.427775630211 0.294943668659} H39 69 1
1 {} {0.689389457939 0.389935071517 0.197247661616} H40 70 1
1 {} {0.501063090655 0.289956412251 0.186102922931} H41 71 1
1 {} {0.540704682585 0.231199725258 0.193093073235} H42 72 1
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