iterations/neb0_image08_iter61.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849480249859 0.30762552899 0.062906133359} Si1 1 0.0 1
14 {} {0.849806881965 0.385183941543 0.444634198648} Si2 2 0.0 1
14 {} {0.0995658993878 0.307420062564 0.192986413651} Si3 3 0.0 1
14 {} {0.100003555147 0.383489989708 0.318463066302} Si4 4 0.0 1
14 {} {0.860229270827 0.541720548055 0.438796654952} Si5 5 0.0 1
14 {} {0.105491627473 0.53839982133 0.306262815981} Si6 6 0.0 1
14 {} {0.851518996864 0.458631019544 0.0657171748346} Si7 7 0.0 1
14 {} {0.845562850019 0.229716530328 0.442277855436} Si8 8 0.0 1
14 {} {0.100764037572 0.458892076215 0.194670300748} Si9 9 0.0 1
14 {} {0.0954828937663 0.228960223427 0.313827615799} Si10 10 0.0 1
8 {} {0.362555952635 0.595262934269 0.51899937326} O1 11 0.0 1
14 {} {0.354608033088 0.662174448957 0.516097450322} Si11 12 0.0 1
8 {} {0.111896626059 0.589648162212 0.208933032889} O2 13 0.0 1
1 {} {0.0111612720405 0.593623538245 0.149408582993} H1 14 0.0 1
8 {} {0.334682260951 0.178486217542 0.540735639201} O3 15 0.0 1
1 {} {0.933540845298 0.175071929863 0.60116459477} H2 16 0.0 1
8 {} {0.0843706056791 0.17725533794 0.215954178817} O4 17 0.0 1
1 {} {0.18329841094 0.173689333694 0.155799868649} H3 18 0.0 1
14 {} {0.849696286932 0.307951030839 0.56497932318} Si12 19 0.0 1
14 {} {0.850387626041 0.384150944395 0.938505422037} Si13 20 0.0 1
14 {} {0.0999438969799 0.30924309753 0.694124212198} Si14 21 0.0 1
14 {} {0.100440295688 0.387841314605 0.811839392796} Si15 22 0.0 1
14 {} {0.850467238225 0.537454064946 0.951166955266} Si16 23 0.0 1
14 {} {0.102291720486 0.543068226651 0.823552488384} Si17 24 0.0 1
14 {} {0.85087527466 0.46411072185 0.561780991839} Si18 25 0.0 1
14 {} {0.845649506304 0.228971140498 0.942671040912} Si19 26 0.0 1
14 {} {0.100569957881 0.46684805714 0.691958141482} Si20 27 0.0 1
14 {} {0.0958931456072 0.230194599248 0.814751362633} Si21 28 0.0 1
8 {} {0.364226977021 0.588767064042 0.0475277660371} O5 29 0.0 1
1 {} {0.263348192383 0.594262564888 0.106290368539} H4 30 0.0 1
8 {} {0.127214004355 0.603363071522 0.776655950168} O6 31 0.0 1
1 {} {0.0907807260181 0.623579799696 0.703282169372} H5 32 0.0 1
8 {} {0.334472685244 0.177412649228 0.0411080853143} O7 33 0.0 1
1 {} {0.933535159445 0.17380529918 0.101017032083} H6 34 0.0 1
8 {} {0.084650039972 0.179488021039 0.714093996359} O8 35 0.0 1
1 {} {0.184113117584 0.175723785077 0.654304733997} H7 36 0.0 1
14 {} {0.349161251364 0.307531691896 0.0627747767731} Si22 37 0.0 1
14 {} {0.349441223815 0.386284937032 0.445111345334} Si23 38 0.0 1
14 {} {0.599035128375 0.307782541953 0.19300231418} Si24 39 0.0 1
14 {} {0.599469557182 0.383892180896 0.318708211157} Si25 40 0.0 1
14 {} {0.357687226407 0.542420667221 0.434704410061} Si26 41 0.0 1
14 {} {0.610852556461 0.539237680237 0.307447188269} Si27 42 0.0 1
14 {} {0.351905230485 0.458250192479 0.0678695232997} Si28 43 0.0 1
14 {} {0.345428202473 0.229930276908 0.442134156978} Si29 44 0.0 1
14 {} {0.603452181572 0.459385510937 0.194858055851} Si30 45 0.0 1
14 {} {0.595494286723 0.22925369194 0.313894348697} Si31 46 0.0 1
8 {} {0.870552958298 0.591405318975 0.535768157727} O9 47 0.0 1
1 {} {0.941123167838 0.623225134386 0.520848557613} H8 48 0.0 1
8 {} {0.616453690936 0.590854771552 0.210695942083} O10 49 0.0 1
1 {} {0.513869364681 0.595059545649 0.152748381121} H9 50 0.0 1
8 {} {0.834411951369 0.178295185579 0.540952127598} O11 51 0.0 1
1 {} {0.433830486751 0.174792323651 0.600737111261} H10 52 0.0 1
8 {} {0.584650380116 0.177618199426 0.215799528655} O12 53 0.0 1
1 {} {0.68363886919 0.174056456555 0.155676083998} H11 54 0.0 1
14 {} {0.349145868755 0.308558891952 0.564029082916} Si32 55 0.0 1
14 {} {0.349830634316 0.384134945711 0.939352760477} Si33 56 0.0 1
14 {} {0.59894121545 0.308424613592 0.693548829084} Si34 57 0.0 1
14 {} {0.599648789073 0.386541923646 0.812336581281} Si35 58 0.0 1
14 {} {0.351699416345 0.536519260914 0.953638854098} Si36 59 0.0 1
14 {} {0.598885799725 0.540750982145 0.821814234043} Si37 60 0.0 1
14 {} {0.350201596163 0.465227381761 0.561570369308} Si38 61 0.0 1
14 {} {0.345764881932 0.228939150635 0.942798090074} Si39 62 0.0 1
14 {} {0.599976817357 0.464851419104 0.691693164569} Si40 63 0.0 1
14 {} {0.595524991299 0.229677056067 0.814571320267} Si41 64 0.0 1
8 {} {0.860766970832 0.589801434233 0.0450691749836} O13 65 0.0 1
1 {} {0.761014630989 0.594747427933 0.105468163979} H12 66 0.0 1
8 {} {0.594097552981 0.596445927214 0.746429752165} O14 67 0.0 1
14 {} {0.587869797501 0.661854101931 0.748404267281} Si42 68 0.0 1
8 {} {0.834570864238 0.177400175185 0.0409043784133} O15 69 0.0 1
1 {} {0.433475676587 0.1739112786 0.101228112612} H13 70 0.0 1
8 {} {0.584642173626 0.178778575281 0.714461533802} O16 71 0.0 1
1 {} {0.683925844132 0.175280398805 0.654420068043} H14 72 0.0 1
7 {} {0.434853474183 0.688285472972 0.653487538001} N 73 0.0 1
1 {} {0.431055986835 0.754663345639 0.661840499196} H16 74 0.0 1
9 {} {0.782330992448 0.680436633893 0.716073244466} F4 75 0.0 1
9 {} {0.274823817772 0.681640063794 0.384498962498} F5 76 0.0 1
9 {} {0.552660503785 0.677977901706 0.889250434464} F3 77 0.0 1
9 {} {0.139645233082 0.66210584453 0.573541810545} F1 78 0.0 1
9 {} {0.436182331333 0.792089470311 0.658863291908} F2 79 0.0 1
9 {} {0.561473026097 0.674627232515 0.463982226788} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end