./iterations/neb0_image04_iter9.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 {} {0.363823386928 0.561066678757 0.412852081692} C1 1 1
14 {} {0.340452633675 0.534393590742 0.523522945289} Si1 2 1
14 {} {0.425623367523 0.571707524536 0.408458544542} Si2 3 1
8 {} {0.353653562367 0.59119088878 0.59955182361} O1 4 1
8 {} {0.285622799732 0.532594603012 0.516525855929} O2 5 1
6 {} {0.359444148679 0.44919062104 0.558263110621} C2 6 1
6 {} {0.456601980779 0.491206211691 0.393825365716} C3 7 1
8 {} {0.438295895996 0.606951893596 0.507500413189} O3 8 1
8 {} {0.438186342205 0.623651414859 0.325239495327} O4 9 1
14 {} {0.235043884891 0.53698089084 0.557848503702} Si3 10 1
7 {} {0.215432359048 0.459112840867 0.592024180655} N1 11 1
14 {} {0.192929341285 0.45084940935 0.699286874372} Si4 12 1
14 {} {0.215953555227 0.391536383149 0.516950011284} Si5 13 1
7 {} {0.209908116836 0.412655710176 0.406545913973} N2 14 1
7 {} {0.142523691717 0.489810699559 0.719635315741} N3 15 1
1 {} {0.353787392876 0.525322818134 0.360574628194} H1 16 1
1 {} {0.348175301621 0.609396447382 0.395863812311} H2 17 1
1 {} {0.383507422673 0.609558067839 0.589937808236} H3 18 1
1 {} {0.350710984524 0.410619842198 0.508917498909} H4 19 1
1 {} {0.343703357589 0.435400215915 0.621954120869} H5 20 1
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1 {} {0.492419304791 0.501168380811 0.390691716924} H7 22 1
1 {} {0.447002435395 0.467243691566 0.330782620174} H8 23 1
1 {} {0.450397653644 0.455912450398 0.448404575835} H9 24 1
1 {} {0.469120048084 0.621197223168 0.513502286385} H10 25 1
1 {} {0.470208744163 0.625243567772 0.313987145034} H11 26 1
1 {} {0.23339332785 0.581402225462 0.638074763044} H12 27 1
1 {} {0.206242819271 0.565338819951 0.486163149759} H13 28 1
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1 {} {0.224502365681 0.479980261982 0.765503276477} H15 30 1
1 {} {0.259267551219 0.354844591597 0.522737695329} H16 31 1
1 {} {0.178392378724 0.346706268098 0.543531611938} H17 32 1
1 {} {0.236888363718 0.427242016368 0.370468448001} H18 33 1
1 {} {0.181894587415 0.435980743751 0.384322185949} H19 34 1
1 {} {0.141760701437 0.53941161234 0.734598634786} H20 35 1
1 {} {0.114501350535 0.47607432701 0.686045496236} H21 36 1
6 {} {0.62704537032 0.6315804799 0.350085947945} C4 37 1
14 {} {0.584227381368 0.56910546788 0.387643768764} Si6 38 1
14 {} {0.621421955657 0.720162228582 0.386628321969} Si7 39 1
8 {} {0.534044538294 0.605439457041 0.382106767667} O5 40 1
8 {} {0.584708548242 0.504612853693 0.320339226712} O6 41 1
6 {} {0.594965555911 0.537152036843 0.502423526566} C5 42 1
6 {} {0.639542989753 0.737147463613 0.503793228218} C6 43 1
8 {} {0.566514470852 0.734875982954 0.375094297485} O7 44 1
8 {} {0.649203000674 0.769423220617 0.316785056445} O8 45 1
14 {} {0.578210129811 0.444334234909 0.247392142064} Si8 46 1
7 {} {0.590790652039 0.366100149296 0.290458841372} N4 47 1
14 {} {0.547197737024 0.309889807033 0.314279555311} Si9 48 1
14 {} {0.645431443008 0.340748167722 0.315817667985} Si10 49 1
7 {} {0.686432968881 0.386976721518 0.264617784302} N5 50 1
7 {} {0.523240491727 0.266676758147 0.227001034097} N6 51 1
1 {} {0.6604101798 0.613277443062 0.368880728912} H22 52 1
1 {} {0.626287140641 0.632405492776 0.276469021753} H23 53 1
1 {} {0.536414565726 0.65443794681 0.377386809204} H24 54 1
1 {} {0.627083449473 0.510617422466 0.505112566003} H25 55 1
1 {} {0.568866842699 0.501630247669 0.522751785221} H26 56 1
1 {} {0.595899761736 0.577679130907 0.552027122078} H27 57 1
1 {} {0.634278701894 0.789925306398 0.521998661089} H28 58 1
1 {} {0.675132816216 0.725751108242 0.513195037066} H29 59 1
1 {} {0.620562193148 0.70660247169 0.551582912242} H30 60 1
1 {} {0.556098597016 0.780762774065 0.372209345153} H31 61 1
1 {} {0.667064737296 0.805159911092 0.34185738409} H32 62 1
1 {} {0.530662889618 0.442296119396 0.218764225002} H33 63 1
1 {} {0.607524003037 0.460296965946 0.170040932691} H34 64 1
1 {} {0.567154539821 0.259113643302 0.37515840928} H35 65 1
1 {} {0.51041357973 0.347844611596 0.357249226361} H36 66 1
1 {} {0.654646034526 0.346891075129 0.413275241431} H37 67 1
1 {} {0.649164277235 0.269380443227 0.287646708344} H38 68 1
1 {} {0.699678369688 0.427810214204 0.294955796376} H39 69 1
1 {} {0.68940351913 0.389958767721 0.197225614451} H40 70 1
1 {} {0.501096854526 0.289997813465 0.186117916435} H41 71 1
1 {} {0.540702925217 0.231260807249 0.193140204516} H42 72 1
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