./neb0_image02.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_image02
@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 {} {0.360099081002 0.551354371705 0.413671731133} C1 1 1
14 {} {0.336827546738 0.524832151671 0.524377619085} Si1 2 1
14 {} {0.421723614908 0.562065825995 0.40955341816} Si2 3 1
8 {} {0.349870903299 0.581543387084 0.600235134276} O1 4 1
8 {} {0.281609381686 0.523066507889 0.51706091493} O2 5 1
6 {} {0.355576009963 0.439557983225 0.559027030613} C2 6 1
6 {} {0.452864291711 0.481721008953 0.394941547208} C3 7 1
8 {} {0.434682323448 0.596935635758 0.508461630604} O3 8 1
8 {} {0.434911247551 0.613424718342 0.326503650574} O4 9 1
14 {} {0.231469505955 0.527761154935 0.558380616491} Si3 10 1
7 {} {0.21175442817 0.449622953153 0.592751292276} N1 11 1
14 {} {0.189409941193 0.441240682268 0.700300171748} Si4 12 1
14 {} {0.21216796462 0.381925622774 0.517652109298} Si5 13 1
7 {} {0.206116451089 0.403263005907 0.407253822081} N2 14 1
7 {} {0.13890542488 0.48020347337 0.720491269543} N3 15 1
1 {} {0.350131379889 0.515599634198 0.361341666832} H1 16 1
1 {} {0.344526491468 0.599723029735 0.396604550971} H2 17 1
1 {} {0.379804698461 0.59985056547 0.590806712286} H3 18 1
1 {} {0.346896121334 0.400996006812 0.509650210244} H4 19 1
1 {} {0.339834904288 0.425712168182 0.622713301042} H5 20 1
1 {} {0.391939709332 0.438292191878 0.569114402967} H6 21 1
1 {} {0.488954767462 0.491238323766 0.391959814956} H7 22 1
1 {} {0.443303231729 0.457443701769 0.331925827325} H8 23 1
1 {} {0.446599086517 0.446233536173 0.449475706097} H9 24 1
1 {} {0.465455822029 0.611498225753 0.514518958084} H10 25 1
1 {} {0.466948629834 0.61562902179 0.315377622129} H11 26 1
1 {} {0.229773821403 0.5719872705 0.638664903592} H12 27 1
1 {} {0.202480214915 0.555822358204 0.486831755208} H13 28 1
1 {} {0.182723375513 0.368180924075 0.7144930744} H14 29 1
1 {} {0.220904383971 0.470494868913 0.766295767952} H15 30 1
1 {} {0.255396273832 0.345272169717 0.523453112549} H16 31 1
1 {} {0.174506059501 0.337460207733 0.544302845533} H17 32 1
1 {} {0.233161452116 0.417837872196 0.37127782411} H18 33 1
1 {} {0.178160176387 0.426680148376 0.385056203736} H19 34 1
1 {} {0.138114605383 0.529835904099 0.735383354827} H20 35 1
1 {} {0.110879555354 0.466390592556 0.687005593429} H21 36 1
6 {} {0.630717699152 0.641147103309 0.349311465199} C4 37 1
14 {} {0.58756997262 0.578686373 0.386594669676} Si6 38 1
14 {} {0.625076167401 0.729647784601 0.385824272601} Si7 39 1
8 {} {0.537413687128 0.614807860657 0.38102209747} O5 40 1
8 {} {0.588145234904 0.514339209246 0.319502905176} O6 41 1
6 {} {0.598523020159 0.546831567835 0.501591324977} C5 42 1
6 {} {0.643317068154 0.746688358711 0.502963044021} C6 43 1
8 {} {0.570220537075 0.744474656152 0.374488761624} O7 44 1
8 {} {0.652773851851 0.779084561479 0.315914449991} O8 45 1
14 {} {0.582060558124 0.453832235642 0.246471587492} Si8 46 1
7 {} {0.59450505725 0.375775299631 0.289618519122} N4 47 1
14 {} {0.551027608904 0.319528184473 0.313100811882} Si9 48 1
14 {} {0.649223677091 0.350631450717 0.314900113227} Si10 49 1
7 {} {0.690131977694 0.396882612878 0.263779138137} N5 50 1
7 {} {0.527072801433 0.276310909563 0.22611128623} N6 51 1
1 {} {0.664114281484 0.622789750759 0.368050191277} H22 52 1
1 {} {0.629937580178 0.64197195549 0.275664609206} H23 53 1
1 {} {0.539950980674 0.663867016047 0.376567071195} H24 54 1
1 {} {0.630637446707 0.520269745434 0.504521006954} H25 55 1
1 {} {0.572412827544 0.511350853671 0.522047098971} H26 56 1
1 {} {0.599427674369 0.587455445376 0.55105842928} H27 57 1
1 {} {0.638075055502 0.799464558531 0.521163893284} H28 58 1
1 {} {0.678909482871 0.735259259731 0.512303208041} H29 59 1
1 {} {0.624337539672 0.71615152085 0.550752628523} H30 60 1
1 {} {0.559768563079 0.790314192519 0.371475763699} H31 61 1
1 {} {0.670750879973 0.81468785165 0.341004269409} H32 62 1
1 {} {0.534401542837 0.451726824956 0.217631278493} H33 63 1
1 {} {0.611284478705 0.469997097291 0.169100545743} H34 64 1
1 {} {0.570909295992 0.268720864993 0.374308144565} H35 65 1
1 {} {0.514121707272 0.357245184595 0.356403769256} H36 66 1
1 {} {0.658428576777 0.356685469184 0.41247288613} H37 67 1
1 {} {0.653060205401 0.279157501212 0.286848401793} H38 68 1
1 {} {0.703600290415 0.437503464801 0.294085850846} H39 69 1
1 {} {0.693210896796 0.399683393526 0.196455584604} H40 70 1
1 {} {0.504777118771 0.29942458974 0.185301883052} H41 71 1
1 {} {0.544544110546 0.240844367693 0.192225538408} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
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@data
@end