iterations/neb0_image01_iter28.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
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@data
6 {} {0.349261566427 0.559841903824 0.421599846683} C1 1 1
14 {} {0.330191715125 0.526807626075 0.532659153775} Si1 2 1
14 {} {0.404466937873 0.602015089399 0.417378781294} Si2 3 1
8 {} {0.333477378725 0.587078190647 0.607936257313} O1 4 1
8 {} {0.277233423085 0.50495192225 0.524679081153} O2 5 1
6 {} {0.361853158275 0.45086958195 0.568102604898} C2 6 1
6 {} {0.453580408573 0.544428121354 0.411137690869} C3 7 1
8 {} {0.406140034324 0.64625744939 0.512599072607} O3 8 1
8 {} {0.404813612607 0.653181982875 0.329857898022} O4 9 1
14 {} {0.224922796596 0.510469696558 0.555291967657} Si3 10 1
7 {} {0.20531796807 0.431751691438 0.586783242591} N1 11 1
14 {} {0.169313690016 0.427499742676 0.678695862329} Si4 12 1
14 {} {0.220925305368 0.36176305669 0.522756950961} Si5 13 1
7 {} {0.222123248098 0.374362865971 0.409221500086} N2 14 1
7 {} {0.121806546302 0.475845457189 0.671548840829} N3 15 1
1 {} {0.348827541012 0.519404906255 0.371574699062} H1 16 1
1 {} {0.324284128527 0.596944288044 0.399635118989} H2 17 1
1 {} {0.357250126761 0.619248135064 0.594834129332} H3 18 1
1 {} {0.358545066643 0.409858063523 0.519629060085} H4 19 1
1 {} {0.34921723118 0.432813243511 0.632630131056} H5 20 1
1 {} {0.397561935752 0.461900391349 0.576352264085} H6 21 1
1 {} {0.485374207221 0.572059496465 0.410424242855} H7 22 1
1 {} {0.452219858884 0.513788565036 0.350205186749} H8 23 1
1 {} {0.454535169347 0.510258823523 0.468590740878} H9 24 1
1 {} {0.431294952245 0.675789162519 0.522775053659} H10 25 1
1 {} {0.43313558711 0.661665738554 0.300791415761} H11 26 1
1 {} {0.219191668479 0.556142978629 0.633315701338} H12 27 1
1 {} {0.199436628311 0.537079690402 0.477562810802} H13 28 1
1 {} {0.156440134324 0.355781098767 0.686865240357} H14 29 1
1 {} {0.19237965318 0.451855797869 0.760541605498} H15 30 1
1 {} {0.266857976046 0.340064345656 0.547638414622} H16 31 1
1 {} {0.187796687485 0.308339259594 0.5430914406} H17 32 1
1 {} {0.248599335273 0.39819338135 0.381195491984} H18 33 1
1 {} {0.193653819154 0.384898715464 0.375161537149} H19 34 1
1 {} {0.121626732945 0.523470655074 0.695202317901} H20 35 1
1 {} {0.099149654878 0.469853104228 0.621776962097} H21 36 1
6 {} {0.592700858528 0.32278980103 0.310233429339} C4 37 1
14 {} {0.587914834465 0.356373467591 0.427191646547} Si6 38 1
14 {} {0.576741634629 0.233724075044 0.292346661949} Si7 39 1
8 {} {0.616516522473 0.307269655677 0.495270770913} O5 40 1
8 {} {0.61056263155 0.431377908848 0.432232461618} O6 41 1
6 {} {0.528645808337 0.36510690998 0.463797381555} C5 42 1
6 {} {0.515841612127 0.223044703191 0.268773712241} C6 43 1
8 {} {0.592093057268 0.195082973132 0.386587994402} O7 44 1
8 {} {0.606455201135 0.19666004251 0.212473388309} O8 45 1
14 {} {0.654309415887 0.47624776333 0.460849130846} Si8 46 1
7 {} {0.638819681308 0.557280319408 0.487974485045} N4 47 1
14 {} {0.645223965471 0.584881769859 0.598298779259} Si9 48 1
14 {} {0.614809322071 0.610902844155 0.408905396036} Si10 49 1
7 {} {0.625980064228 0.591494622717 0.299455823817} N5 50 1
7 {} {0.69813508783 0.604746369626 0.634848588584} N6 51 1
1 {} {0.573286748301 0.35455767504 0.264281401939} H22 52 1
1 {} {0.628034002846 0.32790777574 0.290641303922} H23 53 1
1 {} {0.615008655889 0.260146466144 0.47771549711} H24 54 1
1 {} {0.509513554681 0.398118135955 0.419276521757} H25 55 1
1 {} {0.527415683449 0.386516520924 0.531348794789} H26 56 1
1 {} {0.511855682252 0.316199957642 0.4661022729} H27 57 1
1 {} {0.506565638519 0.169919161657 0.264133623284} H28 58 1
1 {} {0.506560406944 0.247190445816 0.205412050623} H29 59 1
1 {} {0.495425247767 0.245913068454 0.321544413321} H30 60 1
1 {} {0.594812968819 0.146746526003 0.384286174051} H31 61 1
1 {} {0.593281371736 0.192724584788 0.15371417887} H32 62 1
1 {} {0.676332991425 0.44743648992 0.541517295758} H33 63 1
1 {} {0.686002173579 0.475800496167 0.384171508647} H34 64 1
1 {} {0.617761238733 0.646987588211 0.60486111759} H35 65 1
1 {} {0.628906035602 0.531841820217 0.65995966051} H36 66 1
1 {} {0.565088539476 0.610187798193 0.416616380719} H37 67 1
1 {} {0.631880596758 0.679712847949 0.4268656911} H38 68 1
1 {} {0.609464077025 0.553250101785 0.269182748309} H39 69 1
1 {} {0.65761416039 0.595170048742 0.275075302318} H40 70 1
1 {} {0.719443821864 0.567528901221 0.652493730687} H41 71 1
1 {} {0.715022788536 0.643752443565 0.60760466241} H42 72 1
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