iterations/neb0_image05_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_image05
@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 {} {0.356609159254 0.540559610065 0.422714995839} C1 1 1
14 {} {0.337628922771 0.507436485055 0.533784447113} Si1 2 1
14 {} {0.411589181135 0.583409473557 0.418227671035} Si2 3 1
8 {} {0.340911829925 0.567694691573 0.609043108517} O1 4 1
8 {} {0.284676451302 0.485527154434 0.525792441038} O2 5 1
6 {} {0.369288813757 0.431454744009 0.569165846225} C2 6 1
6 {} {0.460583864162 0.526152662195 0.4119701886} C3 7 1
8 {} {0.413405411956 0.627232026471 0.513786193928} O3 8 1
8 {} {0.411957107138 0.634170987363 0.33032625317} O4 9 1
14 {} {0.232358109022 0.491061366192 0.556386149133} Si3 10 1
7 {} {0.212767383889 0.412325065248 0.587889972869} N1 11 1
14 {} {0.176753694854 0.408044686949 0.679786580213} Si4 12 1
14 {} {0.228368324004 0.342338258973 0.523884905677} Si5 13 1
7 {} {0.229552211346 0.354845336068 0.410318955738} N2 14 1
7 {} {0.129239372617 0.456373453156 0.672608616219} N3 15 1
1 {} {0.356310331966 0.500083909078 0.372707906247} H1 16 1
1 {} {0.331548944731 0.577505821387 0.400685538307} H2 17 1
1 {} {0.364696455376 0.599840531427 0.595945967325} H3 18 1
1 {} {0.365971937277 0.390429658816 0.520706401048} H4 19 1
1 {} {0.356643114699 0.413380563901 0.633684177249} H5 20 1
1 {} {0.405006356345 0.442426636103 0.577424584029} H6 21 1
1 {} {0.49260803605 0.553214822164 0.411543282822} H7 22 1
1 {} {0.459104401477 0.495144215741 0.351312935953} H8 23 1
1 {} {0.461084500182 0.492362704867 0.469772235238} H9 24 1
1 {} {0.438758848734 0.656393539641 0.523904136481} H10 25 1
1 {} {0.440529375086 0.642402467931 0.302084782426} H11 26 1
1 {} {0.226611195147 0.536721251851 0.634404071815} H12 27 1
1 {} {0.206866103495 0.517637050713 0.478645815281} H13 28 1
1 {} {0.163876824134 0.336328422314 0.687953170779} H14 29 1
1 {} {0.199813541335 0.432401696718 0.761635648692} H15 30 1
1 {} {0.27429723906 0.320618219801 0.548743674926} H16 31 1
1 {} {0.195242263914 0.288913498759 0.544203588677} H17 32 1
1 {} {0.256015095494 0.378721662515 0.382314245797} H18 33 1
1 {} {0.201081941955 0.365439469382 0.376282536579} H19 34 1
1 {} {0.129058662552 0.503993728576 0.69627553704} H20 35 1
1 {} {0.106574486937 0.450375158166 0.622845305531} H21 36 1
6 {} {0.585326330246 0.342199141685 0.309141045875} C4 37 1
14 {} {0.580809603879 0.375344275447 0.42638532277} Si6 38 1
14 {} {0.569326573513 0.253171395556 0.29121435653} Si7 39 1
8 {} {0.60968236716 0.326484409524 0.494237937486} O5 40 1
8 {} {0.603073677649 0.450720119239 0.431117813536} O6 41 1
6 {} {0.521679879229 0.383120036279 0.463181760743} C5 42 1
6 {} {0.508426278447 0.242503559216 0.267666982486} C6 43 1
8 {} {0.584625433206 0.21454691229 0.385501395059} O7 44 1
8 {} {0.59905234311 0.216157348824 0.211349338868} O8 45 1
14 {} {0.64686046441 0.495593036073 0.459745243404} Si8 46 1
7 {} {0.631326404916 0.576637465938 0.486812601464} N4 47 1
14 {} {0.637913092998 0.604371395571 0.59722499318} Si9 48 1
14 {} {0.607405480526 0.630281348954 0.407933061968} Si10 49 1
7 {} {0.618567699515 0.610878510198 0.298352913723} N5 50 1
7 {} {0.690704770371 0.624254477699 0.633891387295} N6 51 1
1 {} {0.565862164487 0.374019180675 0.263299428625} H22 52 1
1 {} {0.620634538104 0.347348652002 0.289451841011} H23 53 1
1 {} {0.607670261874 0.279380436618 0.476758333056} H24 54 1
1 {} {0.502995706015 0.41564366863 0.417634920061} H25 55 1
1 {} {0.520156024419 0.405448557881 0.530191253445} H26 56 1
1 {} {0.504762106525 0.334351182757 0.465694362213} H27 57 1
1 {} {0.499154980061 0.18937551411 0.263050555164} H28 58 1
1 {} {0.499125031503 0.266631621558 0.204307000359} H29 59 1
1 {} {0.488007246998 0.265340608303 0.320460640003} H30 60 1
1 {} {0.58735818291 0.166212978034 0.38321030465} H31 61 1
1 {} {0.585848951274 0.21212553601 0.152631603626} H32 62 1
1 {} {0.668887207277 0.466863005902 0.540427655185} H33 63 1
1 {} {0.678546600808 0.495231721778 0.383078266783} H34 64 1
1 {} {0.610324904657 0.666379000906 0.603650435219} H35 65 1
1 {} {0.621460240647 0.551295439221 0.658711384765} H36 66 1
1 {} {0.557637954896 0.629606072979 0.415421246582} H37 67 1
1 {} {0.624374384214 0.699142062121 0.425730986688} H38 68 1
1 {} {0.602072861937 0.572649445503 0.268012468246} H39 69 1
1 {} {0.650167586582 0.614641415222 0.273934511551} H40 70 1
1 {} {0.712018400363 0.586996061383 0.651387448432} H41 71 1
1 {} {0.707596726062 0.663219688238 0.606523639312} H42 72 1
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