iterations/neb0_image05_iter6.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_image05
@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 {} {0.356641452385 0.540603051234 0.42271655489} C1 1 1
14 {} {0.337603803361 0.507596320891 0.533749193397} Si1 2 1
14 {} {0.411805836755 0.582895311317 0.418458903605} Si2 3 1
8 {} {0.34084651748 0.567855074788 0.609004859468} O1 4 1
8 {} {0.284632651231 0.485625867694 0.525819362978} O2 5 1
6 {} {0.369242252902 0.431631479233 0.569153664069} C2 6 1
6 {} {0.460787400215 0.52546527458 0.412176975333} C3 7 1
8 {} {0.413489774476 0.627115023194 0.51362681624} O3 8 1
8 {} {0.412180645171 0.633662473596 0.330667619473} O4 9 1
14 {} {0.232341641695 0.491227494205 0.556408400464} Si3 10 1
7 {} {0.212710418094 0.412490263782 0.587863274157} N1 11 1
14 {} {0.176674366126 0.408162807869 0.679725373056} Si4 12 1
14 {} {0.228313403837 0.342483717015 0.523891192278} Si5 13 1
7 {} {0.229518767612 0.35489218857 0.410302774613} N2 14 1
7 {} {0.129156495926 0.45649596034 0.672530927098} N3 15 1
1 {} {0.356195830982 0.500172216953 0.37267074651} H1 16 1
1 {} {0.331708465078 0.577752748934 0.400702477033} H2 17 1
1 {} {0.364637548953 0.600016066711 0.595954281863} H3 18 1
1 {} {0.365917370584 0.390630635361 0.520658056158} H4 19 1
1 {} {0.356568007034 0.413569608555 0.633652706227} H5 20 1
1 {} {0.404958376064 0.442604951749 0.577438885401} H6 21 1
1 {} {0.492702069071 0.55278775587 0.411508000772} H7 22 1
1 {} {0.459457649014 0.494663862319 0.351346420629} H8 23 1
1 {} {0.461776120017 0.491304459925 0.469561895195} H9 24 1
1 {} {0.438728789771 0.656452454727 0.523880081039} H10 25 1
1 {} {0.440546709184 0.642436590653 0.301971406598} H11 26 1
1 {} {0.226570605213 0.536871036577 0.6344281483} H12 27 1
1 {} {0.206832087592 0.517777623908 0.47870683463} H13 28 1
1 {} {0.16378483335 0.336455918834 0.687847620365} H14 29 1
1 {} {0.199712221057 0.432499601934 0.761606157091} H15 30 1
1 {} {0.274230295329 0.320802734892 0.548817050295} H16 31 1
1 {} {0.195177931538 0.289080418241 0.544200383549} H17 32 1
1 {} {0.255963491891 0.378863135507 0.38236207402} H18 33 1
1 {} {0.201047700436 0.365532501469 0.376301588541} H19 34 1
1 {} {0.128971951896 0.504093728929 0.6963059238} H20 35 1
1 {} {0.106492032653 0.450541130351 0.622762562082} H21 36 1
6 {} {0.585318521027 0.342068856034 0.309190546985} C4 37 1
14 {} {0.58055926178 0.375579236728 0.426198881879} Si6 38 1
14 {} {0.569367097256 0.253001191822 0.291255016585} Si7 39 1
8 {} {0.609210065206 0.326534321477 0.494185232896} O5 40 1
8 {} {0.603166228748 0.450643660749 0.431143432113} O6 41 1
6 {} {0.52143241763 0.38402240098 0.462870795103} C5 42 1
6 {} {0.508470430509 0.242363115452 0.267629822217} C6 43 1
8 {} {0.584657391709 0.214339565617 0.385523175047} O7 44 1
8 {} {0.59909079216 0.21597124794 0.211366410956} O8 45 1
14 {} {0.646931845823 0.495505781651 0.459796002483} Si8 46 1
7 {} {0.631400825625 0.576542987782 0.486855676105} N4 47 1
14 {} {0.637807599632 0.604179338889 0.597201471628} Si9 48 1
14 {} {0.607531783529 0.630201478039 0.407704511247} Si10 49 1
7 {} {0.618515423086 0.611167487135 0.298042475979} N5 50 1
7 {} {0.690778003637 0.623986269671 0.633446645433} N6 51 1
1 {} {0.56590376206 0.373823662686 0.263213104839} H22 52 1
1 {} {0.620647634371 0.347198791021 0.289581333586} H23 53 1
1 {} {0.607621982525 0.279420934355 0.476693805109} H24 54 1
1 {} {0.502407287067 0.416860301242 0.41828167281} H25 55 1
1 {} {0.520086571326 0.405748695156 0.53018915412} H26 56 1
1 {} {0.504523616236 0.335293848853 0.465194510692} H27 57 1
1 {} {0.499141626807 0.189261121526 0.262981727295} H28 58 1
1 {} {0.49922961262 0.26652988932 0.204257795084} H29 59 1
1 {} {0.488048737392 0.265269424202 0.32036899825} H30 60 1
1 {} {0.587325061908 0.165999953988 0.383279720797} H31 61 1
1 {} {0.585884178627 0.21196181893 0.152658527004} H32 62 1
1 {} {0.668933093595 0.466703592865 0.540483543528} H33 63 1
1 {} {0.678642468727 0.495087915481 0.383178445437} H34 64 1
1 {} {0.610383977716 0.666353963447 0.603956581293} H35 65 1
1 {} {0.621533543164 0.551223365184 0.659113393973} H36 66 1
1 {} {0.557772358329 0.629356551255 0.41554067219} H37 67 1
1 {} {0.624467928325 0.699039872104 0.426026631179} H38 68 1
1 {} {0.602239333324 0.572399408045 0.268204555386} H39 69 1
1 {} {0.650275542214 0.614503304406 0.27392959807} H40 70 1
1 {} {0.712012349019 0.586863891043 0.651379729735} H41 71 1
1 {} {0.707588098959 0.663007585991 0.606383516394} H42 72 1
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