iterations/neb0_image01_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_image01
@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 {} {0.349265489548 0.559901143488 0.421621588714} C1 1 1
14 {} {0.330227086803 0.526897031154 0.532677418613} Si1 2 1
14 {} {0.404505352942 0.60201765184 0.417436412972} Si2 3 1
8 {} {0.333468090731 0.587170739347 0.607943563647} O1 4 1
8 {} {0.277308588037 0.504910326068 0.52474198448} O2 5 1
6 {} {0.361862799794 0.450932791114 0.568072256779} C2 6 1
6 {} {0.453578007742 0.544417981406 0.411160837021} C3 7 1
8 {} {0.406104790619 0.646439366617 0.512532334427} O3 8 1
8 {} {0.404827319323 0.652907301999 0.329650040712} O4 9 1
14 {} {0.224977087662 0.5105228006 0.555351269196} Si3 10 1
7 {} {0.205327951285 0.431803066514 0.586783562585} N1 11 1
14 {} {0.169291446437 0.427448381307 0.678627565716} Si4 12 1
14 {} {0.220932673085 0.361791683604 0.522847746732} Si5 13 1
7 {} {0.222151131613 0.374157972982 0.409231488613} N2 14 1
7 {} {0.121784982586 0.475783208012 0.671447446858} N3 15 1
1 {} {0.348816867812 0.51946814911 0.371588189696} H1 16 1
1 {} {0.324332732182 0.5970731089 0.399623011835} H2 17 1
1 {} {0.357254800248 0.619303141621 0.594887218872} H3 18 1
1 {} {0.358541805158 0.409934819928 0.519574039597} H4 19 1
1 {} {0.349188003159 0.432876026454 0.63257596147} H5 20 1
1 {} {0.397574682918 0.461910105157 0.576365516685} H6 21 1
1 {} {0.485358032131 0.572066473299 0.410386133476} H7 22 1
1 {} {0.452151649967 0.513827735195 0.35018939295} H8 23 1
1 {} {0.454542137686 0.510255889119 0.468592180825} H9 24 1
1 {} {0.431361794248 0.675744406491 0.522819689112} H10 25 1
1 {} {0.433169321183 0.661715827264 0.300878673408} H11 26 1
1 {} {0.219189254669 0.556168105156 0.633365316795} H12 27 1
1 {} {0.199452905069 0.537066854449 0.47765393526} H13 28 1
1 {} {0.156399850968 0.355752018998 0.686761299017} H14 29 1
1 {} {0.192327217018 0.45178664157 0.760529133822} H15 30 1
1 {} {0.266858269739 0.340102442258 0.547757428407} H16 31 1
1 {} {0.187798396593 0.308373368742 0.543122584459} H17 32 1
1 {} {0.248584172275 0.398159114753 0.381292159673} H18 33 1
1 {} {0.193675879489 0.384823097157 0.375224961947} H19 34 1
1 {} {0.121587048915 0.523368900278 0.695228617721} H20 35 1
1 {} {0.0991115023407 0.469847860372 0.621683208863} H21 36 1
6 {} {0.592696533692 0.322757767176 0.310243746906} C4 37 1
14 {} {0.587919717119 0.356325700552 0.427224284112} Si6 38 1
14 {} {0.576745078681 0.233671171564 0.292334015449} Si7 39 1
8 {} {0.61654615204 0.30725390413 0.495251029301} O5 40 1
8 {} {0.61056817241 0.431363937659 0.432249917449} O6 41 1
6 {} {0.528664148998 0.365026549886 0.463858659747} C5 42 1
6 {} {0.515843224924 0.223067163124 0.268694774339} C6 43 1
8 {} {0.592027440917 0.195040094393 0.3866062891} O7 44 1
8 {} {0.606463484666 0.196675067008 0.21244608705} O8 45 1
14 {} {0.654297424155 0.47621092645 0.460902976614} Si8 46 1
7 {} {0.638802201179 0.557292091433 0.487970107359} N4 47 1
14 {} {0.645056306135 0.584842144685 0.598283544865} Si9 48 1
14 {} {0.61491524666 0.610946711655 0.408508668012} Si10 49 1
7 {} {0.625908637278 0.591902441634 0.29891298585} N5 50 1
7 {} {0.698072118244 0.604653044639 0.634436863899} N6 51 1
1 {} {0.573280880272 0.354526005038 0.264300896057} H22 52 1
1 {} {0.628023781693 0.327903576952 0.290653837377} H23 53 1
1 {} {0.614995115608 0.260113935853 0.477767655818} H24 54 1
1 {} {0.509548293383 0.398002916889 0.419301395521} H25 55 1
1 {} {0.527449429716 0.386506431937 0.531375521804} H26 56 1
1 {} {0.51187712666 0.316117733193 0.466240678106} H27 57 1
1 {} {0.50650651548 0.169963793978 0.264038015516} H28 58 1
1 {} {0.506612798323 0.247249677784 0.205318518449} H29 59 1
1 {} {0.495420845535 0.245995928679 0.32142162735} H30 60 1
1 {} {0.594683876016 0.146693511833 0.384359384072} H31 61 1
1 {} {0.593254262604 0.19266378839 0.153725335767} H32 62 1
1 {} {0.676303463781 0.447396802164 0.541545320611} H33 63 1
1 {} {0.686030119576 0.475782575863 0.384256843665} H34 64 1
1 {} {0.61777820488 0.647099141645 0.605083693613} H35 65 1
1 {} {0.628923680541 0.531926391167 0.660310710888} H36 66 1
1 {} {0.565182118607 0.610032232009 0.416673746978} H37 67 1
1 {} {0.631846759156 0.679722255694 0.427196801411} H38 68 1
1 {} {0.609651754687 0.55315626399 0.269398320191} H39 69 1
1 {} {0.657589763943 0.595213087713 0.275104265056} H40 70 1
1 {} {0.71943977387 0.567499710844 0.652491994153} H41 71 1
1 {} {0.715018394317 0.643806319325 0.607373626408} H42 72 1
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