iterations/neb0_image07_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849116798932 0.307538568605 0.0629928325712} Si1 1 0.0 1
14 {} {0.849755570069 0.385205038012 0.444656917675} Si2 2 0.0 1
14 {} {0.0991320238171 0.307356519086 0.192797037109} Si3 3 0.0 1
14 {} {0.0993484955301 0.38349604199 0.317798489921} Si4 4 0.0 1
14 {} {0.857360961005 0.541191719064 0.43727200064} Si5 5 0.0 1
14 {} {0.104282335498 0.538179703289 0.307845887176} Si6 6 0.0 1
14 {} {0.850423285295 0.458812247531 0.0657131461894} Si7 7 0.0 1
14 {} {0.845380215309 0.229669591085 0.442147155204} Si8 8 0.0 1
14 {} {0.100358893215 0.458900455255 0.193765063393} Si9 9 0.0 1
14 {} {0.0952384748089 0.228920286704 0.313912844909} Si10 10 0.0 1
8 {} {0.367187510079 0.595752705966 0.51549843315} O1 11 0.0 1
14 {} {0.342230765197 0.660922049493 0.517267245434} Si11 12 0.0 1
8 {} {0.111529606289 0.589686487202 0.210353481166} O2 13 0.0 1
1 {} {0.0116987489249 0.593338107524 0.15010279565} H1 14 0.0 1
8 {} {0.334555172507 0.178192416756 0.540707201883} O3 15 0.0 1
1 {} {0.933424114715 0.175127289681 0.601283909898} H2 16 0.0 1
8 {} {0.0842111883436 0.177181281679 0.216034034784} O4 17 0.0 1
1 {} {0.183129801034 0.173726442647 0.155793337491} H3 18 0.0 1
14 {} {0.849431996782 0.307929772441 0.564918735468} Si12 19 0.0 1
14 {} {0.849826155468 0.384126664473 0.93907936409} Si13 20 0.0 1
14 {} {0.099459255838 0.308972030551 0.69410330686} Si14 21 0.0 1
14 {} {0.100204293646 0.387509959335 0.812403112946} Si15 22 0.0 1
14 {} {0.850155436488 0.537465328288 0.949140591507} Si16 23 0.0 1
14 {} {0.102316670571 0.542580620728 0.825681398447} Si17 24 0.0 1
14 {} {0.851041366197 0.463985314861 0.562294531273} Si18 25 0.0 1
14 {} {0.84539466354 0.228922556322 0.942595957711} Si19 26 0.0 1
14 {} {0.100219641098 0.466660842915 0.692576168205} Si20 27 0.0 1
14 {} {0.0955992897144 0.229991747582 0.814961409755} Si21 28 0.0 1
8 {} {0.364520675147 0.588796307067 0.046906773776} O5 29 0.0 1
1 {} {0.263663434007 0.593918697638 0.105628001774} H4 30 0.0 1
8 {} {0.138503657876 0.602393268033 0.77173645022} O6 31 0.0 1
1 {} {0.0621429592106 0.621616052808 0.714754249461} H5 32 0.0 1
8 {} {0.33432990434 0.177327276973 0.0410074758715} O7 33 0.0 1
1 {} {0.933362498773 0.173848016586 0.101089490673} H6 34 0.0 1
8 {} {0.0845144078404 0.179274970701 0.714234228423} O8 35 0.0 1
1 {} {0.183952947942 0.175655078563 0.654323079026} H7 36 0.0 1
14 {} {0.349040032802 0.30755515478 0.0629425577308} Si22 37 0.0 1
14 {} {0.349212013867 0.386110114484 0.444736545692} Si23 38 0.0 1
14 {} {0.598997614094 0.30765782796 0.192753558241} Si24 39 0.0 1
14 {} {0.599688158896 0.383775382612 0.318241010553} Si25 40 0.0 1
14 {} {0.356910659035 0.541547114628 0.432804758336} Si26 41 0.0 1
14 {} {0.608132150625 0.539021300717 0.308661359431} Si27 42 0.0 1
14 {} {0.351689577086 0.458473277854 0.0677936534871} Si28 43 0.0 1
14 {} {0.345296225728 0.229625559209 0.441945486176} Si29 44 0.0 1
14 {} {0.602367127148 0.459490164487 0.194909890375} Si30 45 0.0 1
14 {} {0.595383638388 0.229221233989 0.313990436149} Si31 46 0.0 1
8 {} {0.862530950205 0.592074314457 0.533628751616} O9 47 0.0 1
1 {} {0.941299370505 0.622100271855 0.520091078417} H8 48 0.0 1
8 {} {0.614856105861 0.590915556451 0.212258362715} O10 49 0.0 1
1 {} {0.513706549306 0.594219889687 0.152705004957} H9 50 0.0 1
8 {} {0.834277780433 0.178286020746 0.541002702639} O11 51 0.0 1
1 {} {0.433642388562 0.174751826188 0.600916222373} H10 52 0.0 1
8 {} {0.584529840705 0.177556429505 0.21591303519} O12 53 0.0 1
1 {} {0.683466159397 0.17407614958 0.155693902149} H11 54 0.0 1
14 {} {0.348927139743 0.308246802377 0.564362993409} Si32 55 0.0 1
14 {} {0.350004496898 0.384247101187 0.939729257977} Si33 56 0.0 1
14 {} {0.598946138082 0.308285694536 0.693563571544} Si34 57 0.0 1
14 {} {0.599549196157 0.386287322295 0.81242805084} Si35 58 0.0 1
14 {} {0.349943783799 0.536488639237 0.95211529917} Si36 59 0.0 1
14 {} {0.598092832116 0.539473242044 0.824520614109} Si37 60 0.0 1
14 {} {0.349973449595 0.465237930367 0.562320627199} Si38 61 0.0 1
14 {} {0.345559344714 0.228905095098 0.942726900685} Si39 62 0.0 1
14 {} {0.600233147362 0.464568806022 0.69164794334} Si40 63 0.0 1
14 {} {0.595384212811 0.229599391616 0.814727976325} Si41 64 0.0 1
8 {} {0.861096413485 0.589797870448 0.0443425850172} O13 65 0.0 1
1 {} {0.761785476679 0.594294092447 0.104840966387} H12 66 0.0 1
8 {} {0.597724612523 0.595275952891 0.745212733069} O14 67 0.0 1
14 {} {0.597681715758 0.65972434551 0.74487491639} Si42 68 0.0 1
8 {} {0.834440303699 0.177342665317 0.0408644890494} O15 69 0.0 1
1 {} {0.433278768957 0.173925966502 0.101238026755} H13 70 0.0 1
8 {} {0.584452605759 0.178701495848 0.714557936722} O16 71 0.0 1
1 {} {0.683719918712 0.1753278754 0.654418546542} H14 72 0.0 1
7 {} {0.44743889833 0.688011117323 0.646367164912} N 73 0.0 1
1 {} {0.434863554596 0.753431618135 0.65801151063} H16 74 0.0 1
9 {} {0.79207817195 0.679004721107 0.717035910623} F4 75 0.0 1
9 {} {0.29698700902 0.679790926102 0.379042322966} F5 76 0.0 1
9 {} {0.547355043332 0.680294225454 0.879163593202} F3 77 0.0 1
9 {} {0.138240411983 0.667346451764 0.568456851904} F1 78 0.0 1
9 {} {0.432288543215 0.791475504389 0.662583804464} F2 79 0.0 1
9 {} {0.563967970736 0.688720408678 0.490732255598} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end