iterations/neb0_image09_iter38.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849556260658 0.307998972305 0.0625100866088} Si1 1 0.0 1
14 {} {0.850201892798 0.385323879953 0.444316986486} Si2 2 0.0 1
14 {} {0.0995097650609 0.307669928486 0.192492909089} Si3 3 0.0 1
14 {} {0.0996079109569 0.383625846561 0.317710619152} Si4 4 0.0 1
14 {} {0.859972539562 0.54286600571 0.43973924998} Si5 5 0.0 1
14 {} {0.103725733047 0.537834692995 0.305039209039} Si6 6 0.0 1
14 {} {0.847553359801 0.45906756053 0.0665669358992} Si7 7 0.0 1
14 {} {0.845907435721 0.230025322656 0.442228542391} Si8 8 0.0 1
14 {} {0.0994195876824 0.458696854092 0.192388125953} Si9 9 0.0 1
14 {} {0.0956577629947 0.22923146702 0.313631244344} Si10 10 0.0 1
8 {} {0.336027349916 0.592482999739 0.523055735617} O1 11 0.0 1
14 {} {0.349933696295 0.659412384575 0.518052045846} Si11 12 0.0 1
8 {} {0.113112608198 0.589480603898 0.208416820473} O2 13 0.0 1
1 {} {0.0129134925729 0.594378099732 0.148999374835} H1 14 0.0 1
8 {} {0.334859864893 0.178117418348 0.540305528378} O3 15 0.0 1
1 {} {0.933748332925 0.1753327938 0.600982918983} H2 16 0.0 1
8 {} {0.0845646059779 0.177491640431 0.215913954829} O4 17 0.0 1
1 {} {0.183571607062 0.173933077374 0.155797173263} H3 18 0.0 1
14 {} {0.850149766659 0.308258376818 0.56513493395} Si12 19 0.0 1
14 {} {0.84944206116 0.384693066625 0.938944804715} Si13 20 0.0 1
14 {} {0.0998383416774 0.309621014648 0.694703915392} Si14 21 0.0 1
14 {} {0.100588068668 0.388269057409 0.813160919639} Si15 22 0.0 1
14 {} {0.852483115056 0.537560147262 0.951020642184} Si16 23 0.0 1
14 {} {0.10367112145 0.543073384197 0.82075114671} Si17 24 0.0 1
14 {} {0.851215707708 0.464412493141 0.560101572511} Si18 25 0.0 1
14 {} {0.845956357195 0.229316151642 0.942555298992} Si19 26 0.0 1
14 {} {0.101278300038 0.466646222615 0.690304020032} Si20 27 0.0 1
14 {} {0.0961504337828 0.23051758128 0.814920367584} Si21 28 0.0 1
8 {} {0.363891936398 0.589465635111 0.0467483232469} O5 29 0.0 1
1 {} {0.263558102996 0.594152698965 0.10685616588} H4 30 0.0 1
8 {} {0.109335233187 0.604437755912 0.781155079692} O6 31 0.0 1
1 {} {0.108832921456 0.626214378881 0.703757755741} H5 32 0.0 1
8 {} {0.334855274024 0.177815413884 0.0410581510812} O7 33 0.0 1
1 {} {0.933876031373 0.174127037275 0.100990757459} H6 34 0.0 1
8 {} {0.0849706006745 0.179998486129 0.713828962175} O8 35 0.0 1
1 {} {0.184547783427 0.176097171965 0.654126243846} H7 36 0.0 1
14 {} {0.349604868139 0.308012975371 0.0626193263972} Si22 37 0.0 1
14 {} {0.350134844309 0.385018228625 0.443467628} Si23 38 0.0 1
14 {} {0.59963716017 0.308215980908 0.192449849367} Si24 39 0.0 1
14 {} {0.600707389427 0.384113008717 0.318160500825} Si25 40 0.0 1
14 {} {0.351948737443 0.541210663577 0.43537952776} Si26 41 0.0 1
14 {} {0.607096810606 0.541934658895 0.311856761326} Si27 42 0.0 1
14 {} {0.35396638947 0.458934771035 0.0689837313845} Si28 43 0.0 1
14 {} {0.345508699985 0.229687496001 0.442079421387} Si29 44 0.0 1
14 {} {0.602523712852 0.461127655462 0.199368596749} Si30 45 0.0 1
14 {} {0.595791863436 0.229773092029 0.313869928075} Si31 46 0.0 1
8 {} {0.874371788108 0.591028690405 0.539890085293} O9 47 0.0 1
1 {} {0.951774165154 0.622011096437 0.533068166443} H8 48 0.0 1
8 {} {0.616695931632 0.591473074626 0.209954460453} O10 49 0.0 1
1 {} {0.515077660043 0.595605640817 0.151330071228} H9 50 0.0 1
8 {} {0.834603026147 0.178569977597 0.540738679257} O11 51 0.0 1
1 {} {0.433874030927 0.174728500854 0.600561237441} H10 52 0.0 1
8 {} {0.585031426174 0.178125441854 0.215882062751} O12 53 0.0 1
1 {} {0.684004911559 0.174477794136 0.155754657839} H11 54 0.0 1
14 {} {0.349099840052 0.307955421846 0.564783173404} Si32 55 0.0 1
14 {} {0.351197918267 0.384896004105 0.939737465322} Si33 56 0.0 1
14 {} {0.599461891509 0.308756731958 0.693558057309} Si34 57 0.0 1
14 {} {0.600188949198 0.386876367121 0.812183142462} Si35 58 0.0 1
14 {} {0.353992983395 0.537137877433 0.953506931843} Si36 59 0.0 1
14 {} {0.600992109288 0.541661422489 0.81875801704} Si37 60 0.0 1
14 {} {0.351612927575 0.464044015424 0.560318137558} Si38 61 0.0 1
14 {} {0.346201966011 0.229310387106 0.942687315778} Si39 62 0.0 1
14 {} {0.601502356537 0.465005680345 0.69078984973} Si40 63 0.0 1
14 {} {0.595993535574 0.230020402487 0.814600873739} Si41 64 0.0 1
8 {} {0.861485526127 0.590111568431 0.0438205879589} O13 65 0.0 1
1 {} {0.762925776177 0.594542976818 0.105619545821} H12 66 0.0 1
8 {} {0.596036692468 0.597120699341 0.743734106897} O14 67 0.0 1
14 {} {0.590037755715 0.662773113562 0.744114642299} Si42 68 0.0 1
8 {} {0.834867775 0.177812243729 0.0408938954209} O15 69 0.0 1
1 {} {0.433852951728 0.174295160405 0.101207014498} H13 70 0.0 1
8 {} {0.584751707207 0.179230536306 0.714272740806} O16 71 0.0 1
1 {} {0.684097942143 0.175663302288 0.654262520604} H14 72 0.0 1
7 {} {0.444199130715 0.688800183335 0.645084465326} N 73 0.0 1
1 {} {0.440257957251 0.752340577422 0.650380266625} H16 74 0.0 1
9 {} {0.7869274161 0.680467838742 0.720396357883} F4 75 0.0 1
9 {} {0.264923894187 0.682154220345 0.39251643781} F5 76 0.0 1
9 {} {0.544017773065 0.679663600395 0.88232263099} F3 77 0.0 1
9 {} {0.140638300778 0.662576575235 0.586304027604} F1 78 0.0 1
9 {} {0.436258460131 0.790976720048 0.660662821239} F2 79 0.0 1
9 {} {0.553680771517 0.658546302269 0.45405510903} 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
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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