iterations/neb0_image06_iter14.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_image06
@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 {} {0.358501848164 0.53568539087 0.423011285265} C1 1 1
14 {} {0.339443490841 0.502615339927 0.534027660925} Si1 2 1
14 {} {0.413353030987 0.57862804581 0.418560048546} Si2 3 1
8 {} {0.342780579585 0.562883692736 0.609297038446} O1 4 1
8 {} {0.286606836368 0.480553131246 0.526076685972} O2 5 1
6 {} {0.371129600111 0.426680703502 0.569423095604} C2 6 1
6 {} {0.462290727392 0.52167344246 0.412067476168} C3 7 1
8 {} {0.415333565352 0.622260674055 0.514098407974} O3 8 1
8 {} {0.413887971666 0.629168699773 0.330590702734} O4 9 1
14 {} {0.234213040846 0.486236583269 0.556691788812} Si3 10 1
7 {} {0.214602837795 0.407541729704 0.588147164685} N1 11 1
14 {} {0.178577896723 0.403220465205 0.680009280154} Si4 12 1
14 {} {0.23019026651 0.337538438715 0.524162660747} Si5 13 1
7 {} {0.23142167998 0.349820969137 0.410534140349} N2 14 1
7 {} {0.131050954253 0.451516588429 0.672852184572} N3 15 1
1 {} {0.358097444087 0.495255142305 0.37296657585} H1 16 1
1 {} {0.333564615663 0.572764708838 0.400972721563} H2 17 1
1 {} {0.366525974028 0.595056694907 0.59622025794} H3 18 1
1 {} {0.367801156149 0.385672039097 0.520944260326} H4 19 1
1 {} {0.358464840684 0.408604832042 0.633933214226} H5 20 1
1 {} {0.406844218655 0.43765152289 0.577711162709} H6 21 1
1 {} {0.494436045396 0.548049579725 0.411887967191} H7 22 1
1 {} {0.46098014004 0.4904337851 0.351901367361} H8 23 1
1 {} {0.462884929959 0.4879665182 0.469639347418} H9 24 1
1 {} {0.440622203024 0.651549797872 0.524127734277} H10 25 1
1 {} {0.442428791216 0.637554315665 0.302340273147} H11 26 1
1 {} {0.228480570665 0.531911422852 0.634654239215} H12 27 1
1 {} {0.208746665273 0.512830919363 0.478968693972} H13 28 1
1 {} {0.16570222151 0.331522876881 0.688146185056} H14 29 1
1 {} {0.201624220452 0.427583834006 0.761892973797} H15 30 1
1 {} {0.276115386052 0.315862833916 0.549069653754} H16 31 1
1 {} {0.19706382014 0.284138535134 0.544485231922} H17 32 1
1 {} {0.25783615075 0.373905819673 0.3826476548} H18 33 1
1 {} {0.202937528181 0.360593105381 0.376584423602} H19 34 1
1 {} {0.130871674108 0.49912571958 0.696560681407} H20 35 1
1 {} {0.108389581991 0.445586142918 0.623038156458} H21 36 1
6 {} {0.583441672171 0.347034811339 0.308892384226} C4 37 1
14 {} {0.578994595751 0.380166984286 0.426032026792} Si6 38 1
14 {} {0.56747856193 0.257955985967 0.290937473434} Si7 39 1
8 {} {0.607610097646 0.331373167369 0.494023337683} O5 40 1
8 {} {0.601243605394 0.45557564294 0.430848962261} O6 41 1
6 {} {0.520137716356 0.387697006828 0.463159039373} C5 42 1
6 {} {0.506585542619 0.247319985872 0.267329913644} C6 43 1
8 {} {0.582659985327 0.219277885983 0.385213734942} O7 44 1
8 {} {0.597205799939 0.221023943033 0.211062269403} O8 45 1
14 {} {0.644990835269 0.50033697425 0.459573351228} Si8 46 1
7 {} {0.629470330191 0.581431436337 0.486622530639} N4 47 1
14 {} {0.636035392991 0.609192621681 0.596991716523} Si9 48 1
14 {} {0.60557670567 0.6351980821 0.407668105442} Si10 49 1
7 {} {0.616736881869 0.615829905295 0.297730149193} N5 50 1
7 {} {0.688696348399 0.628978276672 0.633358203223} N6 51 1
1 {} {0.564017315105 0.378786835856 0.262926745776} H22 52 1
1 {} {0.618756532211 0.352161718058 0.289288735869} H23 53 1
1 {} {0.60576693305 0.284284572206 0.476429187527} H24 54 1
1 {} {0.501472772174 0.420015707587 0.417691777276} H25 55 1
1 {} {0.51831503875 0.410432397432 0.52972445009} H26 56 1
1 {} {0.502757165298 0.339383352996 0.465205901212} H27 57 1
1 {} {0.497265193403 0.194201371094 0.262722269586} H28 58 1
1 {} {0.49731305951 0.271460810397 0.203965440224} H29 59 1
1 {} {0.486178831395 0.270180841307 0.320125175812} H30 60 1
1 {} {0.58546891897 0.170937830812 0.382981675165} H31 61 1
1 {} {0.583981353042 0.216915842877 0.152327238972} H32 62 1
1 {} {0.667052998663 0.471660797426 0.54025920692} H33 63 1
1 {} {0.676731616134 0.500052170705 0.382909103739} H34 64 1
1 {} {0.608483958283 0.671236299406 0.603569047292} H35 65 1
1 {} {0.619641136833 0.556206049659 0.658608256986} H36 66 1
1 {} {0.555820198257 0.634354685814 0.415192357829} H37 67 1
1 {} {0.622576404038 0.704060076727 0.425626444132} H38 68 1
1 {} {0.600360838695 0.577476129085 0.267928351465} H39 69 1
1 {} {0.648236195506 0.619445090443 0.273728673655} H40 70 1
1 {} {0.710187107465 0.591710222691 0.651149157916} H41 71 1
1 {} {0.705781833608 0.668126754275 0.606041514742} H42 72 1
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