iterations/neb0_image07_iter33.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 {} {0.849074979326 0.307638972093 0.0627547527741} Si1 1 0.0 1
14 {} {0.849630504337 0.385216306207 0.444482206746} Si2 2 0.0 1
14 {} {0.099002171236 0.30736315277 0.192672700442} Si3 3 0.0 1
14 {} {0.098958526783 0.383477427895 0.317564892762} Si4 4 0.0 1
14 {} {0.857380784905 0.541676959814 0.437483000276} Si5 5 0.0 1
14 {} {0.103973168016 0.537823552 0.307054165431} Si6 6 0.0 1
14 {} {0.848187991725 0.458843700259 0.0660764100153} Si7 7 0.0 1
14 {} {0.845442677617 0.229719368575 0.442126115797} Si8 8 0.0 1
14 {} {0.0995728379502 0.458639598927 0.192497299113} Si9 9 0.0 1
14 {} {0.0952503961354 0.2289771582 0.313835392939} Si10 10 0.0 1
8 {} {0.362499228756 0.596555632151 0.514038238051} O1 11 0.0 1
14 {} {0.338443528613 0.660897872491 0.51959725134} Si11 12 0.0 1
8 {} {0.112200684849 0.589587917428 0.21008884383} O2 13 0.0 1
1 {} {0.0124696309245 0.593727409885 0.149921639407} H1 14 0.0 1
8 {} {0.334473829028 0.178028462 0.540646721264} O3 15 0.0 1
1 {} {0.933426527424 0.175149755782 0.601253356379} H2 16 0.0 1
8 {} {0.0841435385244 0.177226979141 0.215975594639} O4 17 0.0 1
1 {} {0.183151074395 0.173751218127 0.155825303804} H3 18 0.0 1
14 {} {0.849534535369 0.307964251795 0.564880725334} Si12 19 0.0 1
14 {} {0.84942717998 0.384299729683 0.939216066941} Si13 20 0.0 1
14 {} {0.0992956687614 0.308930530508 0.694280932373} Si14 21 0.0 1
14 {} {0.10002717684 0.387315527652 0.813029929146} Si15 22 0.0 1
14 {} {0.850809002594 0.537108575458 0.949705044507} Si16 23 0.0 1
14 {} {0.100693564725 0.542051009044 0.823704150211} Si17 24 0.0 1
14 {} {0.850891080627 0.464195916628 0.560921664339} Si18 25 0.0 1
14 {} {0.845461658913 0.228982477127 0.942586785887} Si19 26 0.0 1
14 {} {0.100131691327 0.466018304663 0.691815880258} Si20 27 0.0 1
14 {} {0.0955971661755 0.230045792915 0.814939281184} Si21 28 0.0 1
8 {} {0.36409780026 0.58908090944 0.046464135869} O5 29 0.0 1
1 {} {0.26335919448 0.59375549797 0.105818542072} H4 30 0.0 1
8 {} {0.126616221276 0.603203783101 0.776226134995} O6 31 0.0 1
1 {} {0.0731492343643 0.62394227547 0.710583285014} H5 32 0.0 1
8 {} {0.334321909416 0.177396520264 0.0410428463644} O7 33 0.0 1
1 {} {0.93339360935 0.173891114704 0.101107118782} H6 34 0.0 1
8 {} {0.0844931258547 0.179361772332 0.714133316292} O8 35 0.0 1
1 {} {0.184007162025 0.175700344879 0.654305891706} H7 36 0.0 1
14 {} {0.34910461235 0.307626914957 0.0628324956882} Si22 37 0.0 1
14 {} {0.349615646562 0.385163935107 0.44364316486} Si23 38 0.0 1
14 {} {0.599146661021 0.307778988978 0.192671499142} Si24 39 0.0 1
14 {} {0.600192029922 0.383707143864 0.318123655699} Si25 40 0.0 1
14 {} {0.355022324281 0.542139813283 0.434595769549} Si26 41 0.0 1
14 {} {0.606484039533 0.539831124629 0.310314368717} Si27 42 0.0 1
14 {} {0.35245172964 0.458833928055 0.0678180591086} Si28 43 0.0 1
14 {} {0.345246717356 0.229482653808 0.441943977041} Si29 44 0.0 1
14 {} {0.601773653211 0.459916519185 0.196616996628} Si30 45 0.0 1
14 {} {0.595400012743 0.2293573794 0.313923158521} Si31 46 0.0 1
8 {} {0.862361249371 0.59250237752 0.534017633574} O9 47 0.0 1
1 {} {0.946431037076 0.621467663633 0.525410595602} H8 48 0.0 1
8 {} {0.614425217989 0.591074041075 0.212175981919} O10 49 0.0 1
1 {} {0.514233802394 0.59442080656 0.15173072994} H9 50 0.0 1
8 {} {0.834234315631 0.178343551948 0.541021041529} O11 51 0.0 1
1 {} {0.433546251871 0.174686720978 0.600896654872} H10 52 0.0 1
8 {} {0.584552011184 0.177657022821 0.215916875349} O12 53 0.0 1
1 {} {0.683502028629 0.174117617834 0.155730570354} H11 54 0.0 1
14 {} {0.34884287536 0.307805161779 0.564677721123} Si32 55 0.0 1
14 {} {0.350401008477 0.384467106616 0.939833505022} Si33 56 0.0 1
14 {} {0.59912854333 0.308370090361 0.693579429675} Si34 57 0.0 1
14 {} {0.599865807514 0.386426339767 0.8122231334} Si35 58 0.0 1
14 {} {0.350025911901 0.536813044402 0.951667698154} Si36 59 0.0 1
14 {} {0.599068878983 0.539919380147 0.823317884122} Si37 60 0.0 1
14 {} {0.35064872208 0.4644851778 0.561695929873} Si38 61 0.0 1
14 {} {0.345567518715 0.228970273498 0.942711227262} Si39 62 0.0 1
14 {} {0.601087805608 0.464629117376 0.691796867599} Si40 63 0.0 1
14 {} {0.595454698025 0.22969126482 0.81474170217} Si41 64 0.0 1
8 {} {0.86176003226 0.589751362805 0.0437508226088} O13 65 0.0 1
1 {} {0.762936211867 0.59410643583 0.104712349598} H12 66 0.0 1
8 {} {0.597097978026 0.595618971756 0.744943276075} O14 67 0.0 1
14 {} {0.598552108671 0.660051921747 0.744007312151} Si42 68 0.0 1
8 {} {0.834432060911 0.177412741286 0.0409118396916} O15 69 0.0 1
1 {} {0.433338788894 0.173981091942 0.101214848095} H13 70 0.0 1
8 {} {0.584340238999 0.178806629975 0.714499375593} O16 71 0.0 1
1 {} {0.683681480016 0.175411878013 0.654432668263} H14 72 0.0 1
7 {} {0.449911496622 0.686233229183 0.643844174896} N 73 0.0 1
1 {} {0.438365160277 0.750909767364 0.653399460185} H16 74 0.0 1
9 {} {0.793642537524 0.678890739251 0.719958727398} F4 75 0.0 1
9 {} {0.291980827411 0.677451666603 0.381691144926} F5 76 0.0 1
9 {} {0.548125388895 0.680231739853 0.878294269681} F3 77 0.0 1
9 {} {0.134767489381 0.667346013296 0.573188098306} F1 78 0.0 1
9 {} {0.434344550018 0.789579474198 0.661441143694} F2 79 0.0 1
9 {} {0.568362214338 0.691419695859 0.489677866152} F6 80 0.0 1
@end
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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
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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
@end
@data
@end