./neb0_image06.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#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
@end
@data
6 {} {0.367169569476 0.57141251117 0.412332720242} C1 1 1
14 {} {0.344220203022 0.544821760662 0.522878900459} Si1 2 1
14 {} {0.428619624746 0.580574735761 0.408067036345} Si2 3 1
8 {} {0.357592591242 0.601644803549 0.598857577505} O1 4 1
8 {} {0.289426575313 0.542879945149 0.515805639583} O2 5 1
6 {} {0.363376256339 0.459597162043 0.557534674921} C2 6 1
6 {} {0.45740045515 0.498107893965 0.393147841285} C3 7 1
8 {} {0.442148311036 0.61518302176 0.506918386358} O3 8 1
8 {} {0.440833691222 0.632183734048 0.32468227127} O4 9 1
14 {} {0.238917585589 0.547665155242 0.557043979651} Si3 10 1
7 {} {0.219531743615 0.469558796576 0.591085179886} N1 11 1
14 {} {0.197208333761 0.461345764526 0.698554420139} Si4 12 1
14 {} {0.220091256976 0.401933279022 0.515910827916} Si5 13 1
7 {} {0.214028853603 0.422838909489 0.405365299705} N2 14 1
7 {} {0.146776285392 0.500293918532 0.718933066022} N3 15 1
1 {} {0.357453073371 0.535655605833 0.359899533406} H1 16 1
1 {} {0.35195467266 0.619895893617 0.395090336462} H2 17 1
1 {} {0.387527845038 0.619712670394 0.588889536046} H3 18 1
1 {} {0.35475354364 0.421035357634 0.50805949102} H4 19 1
1 {} {0.347654541275 0.445641637101 0.621186169558} H5 20 1
1 {} {0.399709674776 0.458436449208 0.567567535191} H6 21 1
1 {} {0.493580194816 0.505627815382 0.390640684938} H7 22 1
1 {} {0.447307312694 0.47399121439 0.330337336298} H8 23 1
1 {} {0.449949733694 0.463087848553 0.447636844323} H9 24 1
1 {} {0.473174380085 0.62836577273 0.512705302086} H10 25 1
1 {} {0.472158114336 0.630309654098 0.307767197779} H11 26 1
1 {} {0.237491951063 0.592055675108 0.637150711469} H12 27 1
1 {} {0.210209572962 0.575877654199 0.485163704388} H13 28 1
1 {} {0.190580931239 0.388218782836 0.712910605779} H14 29 1
1 {} {0.228814408482 0.490556302591 0.764549313991} H15 30 1
1 {} {0.263370641223 0.365244426423 0.521842546525} H16 31 1
1 {} {0.182447605275 0.357390009139 0.542643441781} H17 32 1
1 {} {0.241056688587 0.437799444506 0.369676227652} H18 33 1
1 {} {0.186109847295 0.446608304708 0.383487992352} H19 34 1
1 {} {0.146012654137 0.549937863993 0.73362954051} H20 35 1
1 {} {0.118784111253 0.486494208138 0.685297369486} H21 36 1
6 {} {0.625051691708 0.621731423917 0.35078435364} C4 37 1
14 {} {0.581696603508 0.56018983874 0.388694827155} Si6 38 1
14 {} {0.618601628263 0.710255654509 0.387218755754} Si7 39 1
8 {} {0.533817501653 0.602015388859 0.383987954441} O5 40 1
8 {} {0.580054727775 0.495958856357 0.32081984646} O6 41 1
6 {} {0.591306521273 0.52700504236 0.503284443003} C5 42 1
6 {} {0.635699806651 0.726852004212 0.504921928611} C6 43 1
8 {} {0.563780249714 0.725799728464 0.376007256427} O7 44 1
8 {} {0.645573305007 0.760109731848 0.31712446176} O8 45 1
14 {} {0.574124541758 0.434683904984 0.248943644592} Si8 46 1
7 {} {0.586605405891 0.356487848642 0.292004267012} N4 47 1
14 {} {0.543049754138 0.299848336448 0.314917202353} Si9 48 1
14 {} {0.641197767849 0.330760355277 0.316812678382} Si10 49 1
7 {} {0.682113664989 0.376932380346 0.265424053596} N5 50 1
7 {} {0.519261316246 0.256535396973 0.227685639768} N6 51 1
1 {} {0.658866715375 0.604470789399 0.367859410608} H22 52 1
1 {} {0.623418570517 0.622188639202 0.277212022922} H23 53 1
1 {} {0.53910941385 0.651004490528 0.379514752841} H24 54 1
1 {} {0.623081851552 0.499741155661 0.50757524182} H25 55 1
1 {} {0.564657431324 0.491943617123 0.522175628029} H26 56 1
1 {} {0.591956197639 0.567301532682 0.553193178638} H27 57 1
1 {} {0.630207211131 0.779570266743 0.523070585036} H28 58 1
1 {} {0.671216077514 0.715362161211 0.514808403568} H29 59 1
1 {} {0.616456548076 0.69615268206 0.552173637613} H30 60 1
1 {} {0.552167969245 0.770944683423 0.372721678933} H31 61 1
1 {} {0.663328588458 0.795859289402 0.34236034296} H32 62 1
1 {} {0.526609429311 0.432195442685 0.219909038032} H33 63 1
1 {} {0.603367996897 0.45017549974 0.171364126408} H34 64 1
1 {} {0.562925513454 0.248973684604 0.375945587563} H35 65 1
1 {} {0.506127055965 0.337551507314 0.357998443155} H36 66 1
1 {} {0.650551432551 0.336663995332 0.414267389071} H37 67 1
1 {} {0.645034629479 0.259371712474 0.288547091383} H38 68 1
1 {} {0.695807470561 0.417439201541 0.295815958707} H39 69 1
1 {} {0.685227969163 0.379640360329 0.198088615856} H40 70 1
1 {} {0.496815608031 0.279338103913 0.187014517369} H41 71 1
1 {} {0.536611317901 0.220897544781 0.194055404201} H42 72 1
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