iterations/neb0_image01_iter20.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 {} {0.349255585219 0.559842152355 0.421633706131} C1 1 1
14 {} {0.330166143435 0.526803602466 0.532677081749} Si1 2 1
14 {} {0.404472829683 0.602025131729 0.417363653436} Si2 3 1
8 {} {0.333481773389 0.587079864258 0.607915743548} O1 4 1
8 {} {0.277259330296 0.504965226806 0.524680105807} O2 5 1
6 {} {0.361863220454 0.450887890512 0.568099532144} C2 6 1
6 {} {0.453589338284 0.544429006 0.411157372041} C3 7 1
8 {} {0.40614642639 0.646265931862 0.512550180545} O3 8 1
8 {} {0.404800918351 0.653179385298 0.329805253577} O4 9 1
14 {} {0.224890443542 0.510461197993 0.555320899851} Si3 10 1
7 {} {0.205323621008 0.431726071776 0.586792610686} N1 11 1
14 {} {0.169303317144 0.427485986711 0.678676572522} Si4 12 1
14 {} {0.220928869076 0.361754267369 0.522756398176} Si5 13 1
7 {} {0.222124825887 0.374349116796 0.40921474531} N2 14 1
7 {} {0.121794758027 0.475838329219 0.671537981695} N3 15 1
1 {} {0.348828061565 0.519413354788 0.371570866363} H1 16 1
1 {} {0.324285587546 0.596971975156 0.399631715326} H2 17 1
1 {} {0.357251713836 0.619271650187 0.59484890426} H3 18 1
1 {} {0.358542902316 0.409872386526 0.519616495874} H4 19 1
1 {} {0.349213220674 0.432823090072 0.632622555631} H5 20 1
1 {} {0.397571023083 0.461898266017 0.576360044342} H6 21 1
1 {} {0.485364875397 0.572044470609 0.410413452468} H7 22 1
1 {} {0.452211207972 0.513809164346 0.350236239806} H8 23 1
1 {} {0.454544299671 0.510245538748 0.468589416703} H9 24 1
1 {} {0.431305003898 0.675784314916 0.522789947216} H10 25 1
1 {} {0.433151830883 0.661673892726 0.300801708281} H11 26 1
1 {} {0.219202915599 0.556154053165 0.633322597761} H12 27 1
1 {} {0.199451908358 0.537087071802 0.477570681489} H13 28 1
1 {} {0.156442420842 0.355787134752 0.686837577717} H14 29 1
1 {} {0.19237113021 0.451847091696 0.760546358265} H15 30 1
1 {} {0.266861556805 0.340070436862 0.547664246619} H16 31 1
1 {} {0.187796132008 0.308348847509 0.543113311007} H17 32 1
1 {} {0.248611660756 0.398191838048 0.381208224126} H18 33 1
1 {} {0.193649743882 0.384876899661 0.375181688815} H19 34 1
1 {} {0.121619161283 0.523470875701 0.695214564281} H20 35 1
1 {} {0.0991473562532 0.469844919321 0.62175805181} H21 36 1
6 {} {0.592707289363 0.322791587884 0.310234668046} C4 37 1
14 {} {0.587906880875 0.356335205597 0.427215194349} Si6 38 1
14 {} {0.57674226637 0.233702981636 0.292342508263} Si7 39 1
8 {} {0.616525360489 0.307255068089 0.495263663202} O5 40 1
8 {} {0.610570393603 0.431400510145 0.432218581771} O6 41 1
6 {} {0.528655314625 0.365101268269 0.463811055262} C5 42 1
6 {} {0.515846589195 0.22305798521 0.268759334347} C6 43 1
8 {} {0.592084907289 0.195074061264 0.38657698445} O7 44 1
8 {} {0.606445927913 0.196667346555 0.212473141973} O8 45 1
14 {} {0.65431682413 0.476191479251 0.460910466723} Si8 46 1
7 {} {0.638803592148 0.55726994539 0.487955862406} N4 47 1
14 {} {0.64518528506 0.584878966061 0.598356885519} Si9 48 1
14 {} {0.614854823811 0.610892012537 0.408848436973} Si10 49 1
7 {} {0.625988999953 0.591487496112 0.299495255109} N5 50 1
7 {} {0.698132708688 0.604759402875 0.634854258783} N6 51 1
1 {} {0.573282195184 0.354551164498 0.264280415394} H22 52 1
1 {} {0.628033029408 0.327901106827 0.290641404361} H23 53 1
1 {} {0.615007639081 0.260151096141 0.477726819229} H24 54 1
1 {} {0.509509702529 0.398101154013 0.419276409899} H25 55 1
1 {} {0.527419756642 0.386507069122 0.531344634462} H26 56 1
1 {} {0.511862613884 0.316192766745 0.466125327384} H27 57 1
1 {} {0.506556558027 0.169922458787 0.26411565894} H28 58 1
1 {} {0.506566418167 0.247198922027 0.205385231222} H29 59 1
1 {} {0.495424180986 0.245925884414 0.321529944577} H30 60 1
1 {} {0.594791019616 0.146743241515 0.38429842924} H31 61 1
1 {} {0.593281410196 0.192713889163 0.153733074354} H32 62 1
1 {} {0.676319337486 0.44744840398 0.541497179148} H33 63 1
1 {} {0.685999823282 0.475802932754 0.384174267011} H34 64 1
1 {} {0.617773385296 0.646934603096 0.604856799392} H35 65 1
1 {} {0.628920123661 0.531925708909 0.659867575024} H36 66 1
1 {} {0.565027931148 0.610175965166 0.416599773406} H37 67 1
1 {} {0.631882232944 0.679725511183 0.426865432743} H38 68 1
1 {} {0.609539010926 0.553325277352 0.26925678689} H39 69 1
1 {} {0.65756408277 0.595166266763 0.275074278837} H40 70 1
1 {} {0.719455981333 0.567472603916 0.65250968905} H41 71 1
1 {} {0.715023254336 0.643794518502 0.607530380114} H42 72 1
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@Columns Bond
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