iterations/neb0_image07_iter5.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 {} {0.849144110276 0.307741545975 0.0625672160622} Si1 1 0.0 1
14 {} {0.849765634427 0.385308456009 0.44431601792} Si2 2 0.0 1
14 {} {0.0990490086661 0.307496004159 0.192509990407} Si3 3 0.0 1
14 {} {0.0993586794902 0.383471826092 0.31771755691} Si4 4 0.0 1
14 {} {0.858940336794 0.542463111406 0.438337516473} Si5 5 0.0 1
14 {} {0.10303593909 0.537555068223 0.305524995095} Si6 6 0.0 1
14 {} {0.847309780963 0.458946066933 0.0664064727398} Si7 7 0.0 1
14 {} {0.845519144748 0.229834994193 0.442166145614} Si8 8 0.0 1
14 {} {0.0992096119994 0.458547487712 0.192127682906} Si9 9 0.0 1
14 {} {0.0953228553856 0.229079280273 0.313797696286} Si10 10 0.0 1
8 {} {0.329279778999 0.590480637457 0.528355647996} O1 11 0.0 1
14 {} {0.34583548131 0.655630147727 0.520544292708} Si11 12 0.0 1
8 {} {0.112841010912 0.589674390162 0.209346272214} O2 13 0.0 1
1 {} {0.0128115520501 0.594122832949 0.14950017048} H1 14 0.0 1
8 {} {0.334461845292 0.177993558666 0.540548791675} O3 15 0.0 1
1 {} {0.933436245679 0.175184049522 0.601185748915} H2 16 0.0 1
8 {} {0.0842261640538 0.177341632561 0.215974743723} O4 17 0.0 1
1 {} {0.183193643361 0.17380678978 0.155827935767} H3 18 0.0 1
14 {} {0.849691657423 0.308129823625 0.56492393786} Si12 19 0.0 1
14 {} {0.8493774693 0.384423353711 0.938916526095} Si13 20 0.0 1
14 {} {0.099354236198 0.309208427008 0.694473502131} Si14 21 0.0 1
14 {} {0.100350370947 0.387738831533 0.812943251743} Si15 22 0.0 1
14 {} {0.85222617686 0.53743586206 0.950199528077} Si16 23 0.0 1
14 {} {0.102809487478 0.542242641701 0.821219873532} Si17 24 0.0 1
14 {} {0.85117046944 0.464349166507 0.560753979443} Si18 25 0.0 1
14 {} {0.845504484941 0.229073959874 0.942537991308} Si19 26 0.0 1
14 {} {0.100809910711 0.466040286989 0.690883090159} Si20 27 0.0 1
14 {} {0.0956571921849 0.230205981893 0.814979718324} Si21 28 0.0 1
8 {} {0.36293343974 0.589469789845 0.0466500116074} O5 29 0.0 1
1 {} {0.26288196235 0.593966556962 0.106885092351} H4 30 0.0 1
8 {} {0.111247923594 0.600174537357 0.775084582446} O6 31 0.0 1
1 {} {0.0845577096171 0.627578520517 0.710810231739} H5 32 0.0 1
8 {} {0.334474150577 0.177573538703 0.0410595494915} O7 33 0.0 1
1 {} {0.933455174139 0.17398703467 0.101116367045} H6 34 0.0 1
8 {} {0.0846730007423 0.179580434285 0.714105660561} O8 35 0.0 1
1 {} {0.184115318263 0.175832858376 0.654243361454} H7 36 0.0 1
14 {} {0.349175284199 0.307762522333 0.0627067851793} Si22 37 0.0 1
14 {} {0.349937931147 0.384672070579 0.443602538638} Si23 38 0.0 1
14 {} {0.599245854417 0.307927152023 0.192487152604} Si24 39 0.0 1
14 {} {0.600243405733 0.384004936459 0.317792360961} Si25 40 0.0 1
14 {} {0.350586323441 0.539374086936 0.434757931234} Si26 41 0.0 1
14 {} {0.606044723544 0.541848505574 0.312734681423} Si27 42 0.0 1
14 {} {0.353209507792 0.458713306265 0.0683482528678} Si28 43 0.0 1
14 {} {0.345208697603 0.229496860087 0.442060380615} Si29 44 0.0 1
14 {} {0.60160984608 0.461074270759 0.198901457865} Si30 45 0.0 1
14 {} {0.595401900737 0.229471819702 0.313943220275} Si31 46 0.0 1
8 {} {0.866669673796 0.59229284771 0.53521118022} O9 47 0.0 1
1 {} {0.950843587815 0.621410983406 0.532611194916} H8 48 0.0 1
8 {} {0.617204384145 0.590688456635 0.208249442109} O10 49 0.0 1
1 {} {0.514727538642 0.595117567104 0.150443274807} H9 50 0.0 1
8 {} {0.834255944898 0.178457723857 0.540990280979} O11 51 0.0 1
1 {} {0.433448837715 0.174669271292 0.600847039808} H10 52 0.0 1
8 {} {0.584632066247 0.177806120181 0.215895303805} O12 53 0.0 1
1 {} {0.68359681869 0.174214167336 0.155746670619} H11 54 0.0 1
14 {} {0.348750740088 0.30771178187 0.564746245074} Si32 55 0.0 1
14 {} {0.350908699511 0.384531545189 0.939458810081} Si33 56 0.0 1
14 {} {0.599111817623 0.30848858909 0.693424014637} Si34 57 0.0 1
14 {} {0.600065207582 0.386558107477 0.81204157509} Si35 58 0.0 1
14 {} {0.352766202831 0.537025041469 0.952600188224} Si36 59 0.0 1
14 {} {0.600097699554 0.54092064775 0.820164197837} Si37 60 0.0 1
14 {} {0.350935106445 0.463107726133 0.561237078827} Si38 61 0.0 1
14 {} {0.345624430651 0.229099963844 0.942698614886} Si39 62 0.0 1
14 {} {0.601082688112 0.464748038242 0.690836999787} Si40 63 0.0 1
14 {} {0.595501612938 0.229831448664 0.814772554677} Si41 64 0.0 1
8 {} {0.861991617134 0.590070544756 0.0438735452584} O13 65 0.0 1
1 {} {0.763046735722 0.594029107879 0.105460091683} H12 66 0.0 1
8 {} {0.594361753917 0.596706851516 0.742505106351} O14 67 0.0 1
14 {} {0.597014947131 0.661348703771 0.742074122945} Si42 68 0.0 1
8 {} {0.834520843353 0.177557369716 0.0409221141332} O15 69 0.0 1
1 {} {0.433491286916 0.174070352194 0.10119257232} H13 70 0.0 1
8 {} {0.584397451434 0.17900850164 0.714456234089} O16 71 0.0 1
1 {} {0.683705548326 0.175533550966 0.654388098166} H14 72 0.0 1
7 {} {0.457964464544 0.687073767254 0.636060284756} N 73 0.0 1
1 {} {0.445030437668 0.746911413661 0.645633869588} H16 74 0.0 1
9 {} {0.793813338508 0.678765441343 0.721645506472} F4 75 0.0 1
9 {} {0.302232532307 0.68189073094 0.39169149394} F5 76 0.0 1
9 {} {0.545034577881 0.680421878815 0.876893800716} F3 77 0.0 1
9 {} {0.14263957434 0.664698938936 0.574934934787} F1 78 0.0 1
9 {} {0.433943326328 0.790374416472 0.663037827099} F2 79 0.0 1
9 {} {0.553936756855 0.693257697924 0.481631151114} 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}}}
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@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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end