./neb0_image08.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_image08
@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 {} {0.370687634865 0.582149056019 0.411447084728} C1 1 1
14 {} {0.348226370092 0.555346652174 0.522099332835} Si1 2 1
14 {} {0.432039714495 0.589422239048 0.407214996364} Si2 3 1
8 {} {0.361610848653 0.612008852966 0.598239612861} O1 4 1
8 {} {0.293258964575 0.553021396973 0.515367993963} O2 5 1
6 {} {0.367388303261 0.470089088007 0.556705076135} C2 6 1
6 {} {0.457740632411 0.504411910065 0.39253094063} C3 7 1
8 {} {0.446152437394 0.623207386636 0.505948684726} O3 8 1
8 {} {0.444062427089 0.641086805043 0.323761618812} O4 9 1
14 {} {0.242889114618 0.558161610104 0.556346314651} Si3 10 1
7 {} {0.223487066886 0.479868543986 0.590277218307} N1 11 1
14 {} {0.20126864668 0.471697444816 0.69777275203} Si4 12 1
14 {} {0.224206111453 0.412281326953 0.515101206619} Si5 13 1
7 {} {0.218131413119 0.433194311821 0.404557295616} N2 14 1
7 {} {0.150845002704 0.510680045941 0.71814942917} N3 15 1
1 {} {0.360729407997 0.546487458876 0.359135749191} H1 16 1
1 {} {0.355622989858 0.630604983315 0.394336742129} H2 17 1
1 {} {0.391536595303 0.629927955599 0.587888708838} H3 18 1
1 {} {0.358833779146 0.431448989949 0.507267138175} H4 19 1
1 {} {0.351632518118 0.456123453854 0.620312694425} H5 20 1
1 {} {0.40371393732 0.468953545176 0.567011330474} H6 21 1
1 {} {0.493997265156 0.507817299346 0.390443150452} H7 22 1
1 {} {0.446634884833 0.480826284224 0.330181356479} H8 23 1
1 {} {0.44844552242 0.469989026481 0.446329932733} H9 24 1
1 {} {0.476873644192 0.637761430843 0.511251218016} H10 25 1
1 {} {0.475081057581 0.640132373166 0.305382899701} H11 26 1
1 {} {0.24151752976 0.602444493132 0.636467189788} H12 27 1
1 {} {0.214247689643 0.586282584727 0.484390312388} H13 28 1
1 {} {0.194633402203 0.398613574037 0.712065472484} H14 29 1
1 {} {0.232872388349 0.500906839437 0.763667217932} H15 30 1
1 {} {0.267453117321 0.375675415995 0.521034651138} H16 31 1
1 {} {0.186561910283 0.36777733133 0.541796588718} H17 32 1
1 {} {0.245180937007 0.448191729219 0.368885053635} H18 33 1
1 {} {0.190217005127 0.456977767776 0.382703263424} H19 34 1
1 {} {0.150116679423 0.560347378696 0.732779876306} H20 35 1
1 {} {0.122880546239 0.496902854077 0.684399372237} H21 36 1
6 {} {0.622584926422 0.6122842661 0.351578364263} C4 37 1
14 {} {0.579785676679 0.550533872512 0.389767068397} Si6 38 1
14 {} {0.61599328841 0.70094216878 0.387467554544} Si7 39 1
8 {} {0.533552553864 0.595037300173 0.385412068626} O5 40 1
8 {} {0.576165778989 0.487064364511 0.321130581558} O6 41 1
6 {} {0.587767943026 0.516983873851 0.504269646193} C5 42 1
6 {} {0.632035852309 0.716722705553 0.50595131389} C6 43 1
8 {} {0.561343480469 0.717543968549 0.376428958472} O7 44 1
8 {} {0.642510741384 0.751222753753 0.317249482225} O8 45 1
14 {} {0.570129769796 0.424921615772 0.250396274821} Si8 46 1
7 {} {0.582500383133 0.346802437704 0.293534977508} N4 47 1
14 {} {0.538979815333 0.289779973885 0.315763034073} Si9 48 1
14 {} {0.637020290225 0.320555485003 0.317586587751} Si10 49 1
7 {} {0.67811718292 0.366497531735 0.266237690105} N5 50 1
7 {} {0.51522232519 0.246357270543 0.22871506684} N6 51 1
1 {} {0.656718395854 0.596351069299 0.366612581873} H22 52 1
1 {} {0.62117303107 0.61212571437 0.278179998548} H23 53 1
1 {} {0.538981957803 0.643752809235 0.379987303767} H24 54 1
1 {} {0.619192061314 0.489174386748 0.509207803715} H25 55 1
1 {} {0.560685577716 0.48219689473 0.521263377622} H26 56 1
1 {} {0.588273299255 0.556817542722 0.554752614304} H27 57 1
1 {} {0.626195378405 0.769341838874 0.524311285172} H28 58 1
1 {} {0.667454982223 0.705083189991 0.516772979368} H29 59 1
1 {} {0.61240325824 0.68579170251 0.552474574218} H30 60 1
1 {} {0.549281429872 0.762324089255 0.373086595771} H31 61 1
1 {} {0.659995690601 0.787147402299 0.342918130816} H32 62 1
1 {} {0.522687084843 0.422472501326 0.221872646654} H33 63 1
1 {} {0.599253196898 0.439995841094 0.172744667414} H34 64 1
1 {} {0.558828503298 0.238720640232 0.376706808461} H35 65 1
1 {} {0.502001143097 0.327236614819 0.358962829447} H36 66 1
1 {} {0.64648570024 0.326246570995 0.415073317109} H37 67 1
1 {} {0.640800701466 0.24909546947 0.289246830877} H38 68 1
1 {} {0.69169025796 0.40705601393 0.296610974131} H39 69 1
1 {} {0.681115575266 0.369310440036 0.198869690557} H40 70 1
1 {} {0.492716650635 0.269040053298 0.188035768333} H41 71 1
1 {} {0.532500962549 0.210586432624 0.19512262227} H42 72 1
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