./iterations/neb0_image08_iter5.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 {} {0.849372858385 0.307921777262 0.0623984826422} Si1 1 0.0 1
14 {} {0.850044666591 0.385352427796 0.444256711769} Si2 2 0.0 1
14 {} {0.0992909443377 0.307630633322 0.192408136792} Si3 3 0.0 1
14 {} {0.0995912850416 0.383569835161 0.317657522796} Si4 4 0.0 1
14 {} {0.859798017775 0.542860718791 0.439158904531} Si5 5 0.0 1
14 {} {0.103009731468 0.537651255346 0.304943976904} Si6 6 0.0 1
14 {} {0.847003993424 0.459115272157 0.0665997941153} Si7 7 0.0 1
14 {} {0.845760434042 0.230004555675 0.44222181497} Si8 8 0.0 1
14 {} {0.0992376618598 0.458621960162 0.191979237652} Si9 9 0.0 1
14 {} {0.0955175272409 0.229224196187 0.313689451411} Si10 10 0.0 1
8 {} {0.323444213827 0.589752169729 0.529819858518} O1 11 0.0 1
14 {} {0.346209780232 0.655446716021 0.520021148919} Si11 12 0.0 1
8 {} {0.1130184963 0.589677606799 0.208763494073} O2 13 0.0 1
1 {} {0.0130053874205 0.594300698234 0.148998920576} H1 14 0.0 1
8 {} {0.334665565551 0.178055652506 0.540365215942} O3 15 0.0 1
1 {} {0.933582846351 0.175294860928 0.60103983178} H2 16 0.0 1
8 {} {0.0844099835636 0.177471874345 0.215962375861} O4 17 0.0 1
1 {} {0.183372477285 0.173930340447 0.155819499885} H3 18 0.0 1
14 {} {0.850033340456 0.308268064856 0.565031237548} Si12 19 0.0 1
14 {} {0.849419623956 0.384655092389 0.938912930263} Si13 20 0.0 1
14 {} {0.0996333411681 0.309514116756 0.694721265713} Si14 21 0.0 1
14 {} {0.100601613507 0.388146853588 0.81308983612} Si15 22 0.0 1
14 {} {0.852611715974 0.537609463425 0.950536851064} Si16 23 0.0 1
14 {} {0.103715776472 0.542764451336 0.820666226584} Si17 24 0.0 1
14 {} {0.851409182442 0.46443675401 0.560367605006} Si18 25 0.0 1
14 {} {0.845735803344 0.229241679946 0.94250966912} Si19 26 0.0 1
14 {} {0.101158533947 0.466380990975 0.690563727281} Si20 27 0.0 1
14 {} {0.0959218921092 0.230433836629 0.814948791464} Si21 28 0.0 1
8 {} {0.363309412135 0.589584123752 0.0466960312704} O5 29 0.0 1
1 {} {0.263174641693 0.59410905064 0.107023268704} H4 30 0.0 1
8 {} {0.10985076728 0.601906086638 0.777956218043} O6 31 0.0 1
1 {} {0.0971246947063 0.627299767607 0.708823410148} H5 32 0.0 1
8 {} {0.334709167109 0.177765105136 0.0410475686456} O7 33 0.0 1
1 {} {0.933665377444 0.174128688852 0.101053052776} H6 34 0.0 1
8 {} {0.0849033332108 0.179867399777 0.713960865259} O8 35 0.0 1
1 {} {0.184362320775 0.176051914514 0.654135976452} H7 36 0.0 1
14 {} {0.349450423375 0.307954416072 0.0625543560206} Si22 37 0.0 1
14 {} {0.350187051273 0.384653415031 0.4434885191} Si23 38 0.0 1
14 {} {0.599503533832 0.308156638933 0.192428872214} Si24 39 0.0 1
14 {} {0.600529176318 0.384208610635 0.317802160482} Si25 40 0.0 1
14 {} {0.349738714547 0.539659551914 0.435427782639} Si26 41 0.0 1
14 {} {0.606149014582 0.542722196396 0.3135706501} Si27 42 0.0 1
14 {} {0.35397889711 0.458862240042 0.068805162429} Si28 43 0.0 1
14 {} {0.34535347227 0.22962739469 0.442108464106} Si29 44 0.0 1
14 {} {0.601980618624 0.46160705971 0.199982722317} Si30 45 0.0 1
14 {} {0.595600412632 0.229713124342 0.313910504133} Si31 46 0.0 1
8 {} {0.870822750962 0.591633897164 0.538128739593} O9 47 0.0 1
1 {} {0.952685918027 0.621496433798 0.534914897115} H8 48 0.0 1
8 {} {0.617762430693 0.590988964666 0.207956062227} O10 49 0.0 1
1 {} {0.515138911414 0.595514148501 0.15036110761} H9 50 0.0 1
8 {} {0.834421137957 0.178570158265 0.540841385094} O11 51 0.0 1
1 {} {0.433620799436 0.174723238466 0.600673447527} H10 52 0.0 1
8 {} {0.584850046164 0.178047824323 0.215904368087} O12 53 0.0 1
1 {} {0.683828342711 0.174425374434 0.155782643631} H11 54 0.0 1
14 {} {0.348910914794 0.30779911574 0.564799547243} Si32 55 0.0 1
14 {} {0.351335879081 0.384790719551 0.939523665954} Si33 56 0.0 1
14 {} {0.599341481979 0.308674941663 0.693472041049} Si34 57 0.0 1
14 {} {0.600278716159 0.386788135167 0.811937305638} Si35 58 0.0 1
14 {} {0.35370044257 0.537137366612 0.953206330416} Si36 59 0.0 1
14 {} {0.600579920953 0.541362205083 0.819183656829} Si37 60 0.0 1
14 {} {0.351225477363 0.463093422287 0.560793531193} Si38 61 0.0 1
14 {} {0.345903368696 0.229276983178 0.942685656608} Si39 62 0.0 1
14 {} {0.601340405004 0.464942670241 0.690574651237} Si40 63 0.0 1
14 {} {0.595744374498 0.229996790446 0.814685073997} Si41 64 0.0 1
8 {} {0.861993268061 0.590206791375 0.0437226818156} O13 65 0.0 1
1 {} {0.763173011865 0.594199451749 0.105617550489} H12 66 0.0 1
8 {} {0.595021921152 0.596963671896 0.742662568252} O14 67 0.0 1
14 {} {0.594600280604 0.662110232682 0.741576874584} Si42 68 0.0 1
8 {} {0.834718037213 0.177738956571 0.0408894565648} O15 69 0.0 1
1 {} {0.433719653444 0.174251852047 0.101178311036} H13 70 0.0 1
8 {} {0.584594680609 0.179193655266 0.714361307269} O16 71 0.0 1
1 {} {0.683898104672 0.175687259705 0.65430496965} H14 72 0.0 1
7 {} {0.456218209063 0.687466894402 0.63627202666} N 73 0.0 1
1 {} {0.443403107211 0.749497139977 0.645990416117} H16 74 0.0 1
9 {} {0.791664356789 0.679842337296 0.721833839522} F4 75 0.0 1
9 {} {0.287580724247 0.682304128582 0.393832053114} F5 76 0.0 1
9 {} {0.542379495912 0.680305526985 0.877362948341} F3 77 0.0 1
9 {} {0.14189434428 0.663749202022 0.581109635611} F1 78 0.0 1
9 {} {0.435378299099 0.790565078781 0.662688391226} F2 79 0.0 1
9 {} {0.550166146221 0.675879101282 0.467196087261} 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