iterations/neb0_image03_iter1.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 {} {0.352947347794 0.550268276598 0.422157288556} C1 1 1
14 {} {0.333910862649 0.517265725164 0.533213295455} Si1 2 1
14 {} {0.408189026655 0.59238524795 0.417972193614} Si2 3 1
8 {} {0.33715005991 0.577537919657 0.608479085689} O1 4 1
8 {} {0.28098983175 0.495277096478 0.525278017655} O2 5 1
6 {} {0.365544774273 0.441300319624 0.568607652821} C2 6 1
6 {} {0.457259917888 0.534785208766 0.411696474529} C3 7 1
8 {} {0.409786559798 0.636807203577 0.513068269669} O3 8 1
8 {} {0.408509531302 0.643273702509 0.330185534087} O4 9 1
14 {} {0.228660607208 0.50089163031 0.555886103238} Si3 10 1
7 {} {0.209010047798 0.422170423274 0.58731921036} N1 11 1
14 {} {0.17297375335 0.417814960867 0.679163828158} Si4 12 1
14 {} {0.224615155331 0.352158687664 0.523384319507} Si5 13 1
7 {} {0.225833377826 0.364524852492 0.409767092655} N2 14 1
7 {} {0.125467326632 0.466150237022 0.671982325766} N3 15 1
1 {} {0.352499156158 0.50983564592 0.372123710804} H1 16 1
1 {} {0.328015039161 0.58744087786 0.400158489143} H2 17 1
1 {} {0.360937206161 0.609670561031 0.595422684314} H3 18 1
1 {} {0.362224169237 0.400302301538 0.520109549039} H4 19 1
1 {} {0.352870274772 0.423243505264 0.633111540645} H5 20 1
1 {} {0.401256975164 0.452277617267 0.576901067593} H6 21 1
1 {} {0.489040255177 0.562434000609 0.410921715118} H7 22 1
1 {} {0.455833844613 0.504195163705 0.350724859725} H8 23 1
1 {} {0.458224404465 0.500623651029 0.469127405133} H9 24 1
1 {} {0.435044379994 0.666111755101 0.523355178754} H10 25 1
1 {} {0.436851664796 0.652083278374 0.30141452765} H11 26 1
1 {} {0.222871402715 0.546535366366 0.633901084903} H12 27 1
1 {} {0.203135076848 0.527434041959 0.478189861568} H13 28 1
1 {} {0.160082035747 0.346119674208 0.687296666792} H14 29 1
1 {} {0.196009441497 0.44215392793 0.761064476664} H15 30 1
1 {} {0.270540512352 0.330470009918 0.548293245315} H16 31 1
1 {} {0.191480681939 0.298740849952 0.543658029967} H17 32 1
1 {} {0.252266525988 0.388526544513 0.381827692648} H18 33 1
1 {} {0.197358165435 0.375190455117 0.375760356189} H19 34 1
1 {} {0.125269213861 0.513736248088 0.695764288096} H20 35 1
1 {} {0.102793701654 0.460215403732 0.622218760371} H21 36 1
6 {} {0.589014041278 0.332390035866 0.309707843064} C4 37 1
14 {} {0.584237755172 0.365959561792 0.426689096737} Si6 38 1
14 {} {0.573063126901 0.243303642504 0.291798488941} Si7 39 1
8 {} {0.61286384486 0.31688645807 0.494715342393} O5 40 1
8 {} {0.606885600696 0.440995339799 0.431714723141} O6 41 1
6 {} {0.524981537684 0.374658931926 0.463322602239} C5 42 1
6 {} {0.512160865044 0.232699438314 0.268159031631} C6 43 1
8 {} {0.588344919203 0.204672595883 0.386070738992} O7 44 1
8 {} {0.602781090452 0.206307672048 0.211910114008} O8 45 1
14 {} {0.650614819975 0.48584408914 0.460365271906} Si8 46 1
7 {} {0.635121610099 0.566925073573 0.487444970251} N4 47 1
14 {} {0.641367314155 0.594470960025 0.59774144129} Si9 48 1
14 {} {0.611235324546 0.620579140145 0.40795574917} Si10 49 1
7 {} {0.622224449864 0.601537259874 0.298381636275} N5 50 1
7 {} {0.694392593764 0.614286807729 0.633901139257} N6 51 1
1 {} {0.569598634258 0.364158571328 0.263765485549} H22 52 1
1 {} {0.624341469479 0.337536224142 0.290118277735} H23 53 1
1 {} {0.611312786728 0.269746362793 0.477232184376} H24 54 1
1 {} {0.505866338736 0.407634976429 0.418766309746} H25 55 1
1 {} {0.523767233269 0.396139099677 0.530840103562} H26 56 1
1 {} {0.508194873613 0.325750238083 0.465705391531} H27 57 1
1 {} {0.502824107166 0.179596560068 0.263502253141} H28 58 1
1 {} {0.502930577876 0.256882522174 0.204782585741} H29 59 1
1 {} {0.491738450221 0.255628815219 0.320885935308} H30 60 1
1 {} {0.591001302002 0.156326043523 0.383823898097} H31 61 1
1 {} {0.58957195789 0.20229630328 0.153190031792} H32 62 1
1 {} {0.672621215567 0.457029231554 0.541010369103} H33 63 1
1 {} {0.682348037129 0.485414906153 0.38372168769} H34 64 1
1 {} {0.6140965796 0.656731961585 0.604549021705} H35 65 1
1 {} {0.625241901894 0.541559534257 0.65977655598} H36 66 1
1 {} {0.561499320793 0.619664482749 0.416139451536} H37 67 1
1 {} {0.628164156976 0.689354878084 0.426663482369} H38 68 1
1 {} {0.605970393907 0.56278936508 0.268864522149} H39 69 1
1 {} {0.653906823129 0.604845569903 0.274570014081} H40 70 1
1 {} {0.71575808599 0.577131238334 0.651957323978} H41 71 1
1 {} {0.711336519903 0.653440066965 0.606837353033} H42 72 1
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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