iterations/neb0_image08_iter26.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 {} {0.849322940252 0.307800753323 0.0625763232752} Si1 1 0.0 1
14 {} {0.849872697885 0.385260255344 0.444419084178} Si2 2 0.0 1
14 {} {0.0992380526281 0.307519499041 0.192604228619} Si3 3 0.0 1
14 {} {0.0992280266659 0.383552622909 0.317552480884} Si4 4 0.0 1
14 {} {0.858970138641 0.542407039648 0.438606242129} Si5 5 0.0 1
14 {} {0.103431080052 0.537742573728 0.305640663454} Si6 6 0.0 1
14 {} {0.847490837732 0.458963362261 0.0663771930438} Si7 7 0.0 1
14 {} {0.845645411974 0.229856564535 0.44222556067} Si8 8 0.0 1
14 {} {0.099338003348 0.458678519281 0.192427107706} Si9 9 0.0 1
14 {} {0.0954049143091 0.22910304108 0.313686233153} Si10 10 0.0 1
8 {} {0.353823737759 0.596205213249 0.516262010653} O1 11 0.0 1
14 {} {0.350737847667 0.661332732861 0.517762943895} Si11 12 0.0 1
8 {} {0.11278830295 0.589453414707 0.209219895251} O2 13 0.0 1
1 {} {0.0129408585879 0.594065849889 0.149722148419} H1 14 0.0 1
8 {} {0.334621225483 0.178049675232 0.540498821489} O3 15 0.0 1
1 {} {0.933515370113 0.175225931545 0.60112496635} H2 16 0.0 1
8 {} {0.0843036695627 0.177352166533 0.215932679053} O4 17 0.0 1
1 {} {0.183297659824 0.17383238028 0.155830410413} H3 18 0.0 1
14 {} {0.849829030826 0.30809106565 0.564944914581} Si12 19 0.0 1
14 {} {0.84945232096 0.384506598101 0.939124618353} Si13 20 0.0 1
14 {} {0.09952176722 0.309265718867 0.694536839038} Si14 21 0.0 1
14 {} {0.100276808584 0.387709090105 0.813046128386} Si15 22 0.0 1
14 {} {0.85143128541 0.537226542087 0.950582122911} Si16 23 0.0 1
14 {} {0.102246932971 0.542522244956 0.82201304307} Si17 24 0.0 1
14 {} {0.850908713445 0.464357423428 0.56019197771} Si18 25 0.0 1
14 {} {0.845659031162 0.229123547107 0.942600215534} Si19 26 0.0 1
14 {} {0.100632149874 0.465990803442 0.690741401763} Si20 27 0.0 1
14 {} {0.0957972202642 0.230264124865 0.814873987564} Si21 28 0.0 1
8 {} {0.363541845751 0.589280650979 0.0465303986259} O5 29 0.0 1
1 {} {0.263336737377 0.59392784844 0.106452022803} H4 30 0.0 1
8 {} {0.114044890704 0.603782471039 0.778917145605} O6 31 0.0 1
1 {} {0.0921604465441 0.625278546915 0.706952971284} H5 32 0.0 1
8 {} {0.334547008238 0.1775935553 0.041083411533} O7 33 0.0 1
1 {} {0.93357355735 0.174000913228 0.101059708571} H6 34 0.0 1
8 {} {0.0847068354995 0.179654054053 0.713977450337} O8 35 0.0 1
1 {} {0.184215045868 0.175879175926 0.654241111786} H7 36 0.0 1
14 {} {0.349325164931 0.307808360443 0.0627038595641} Si22 37 0.0 1
14 {} {0.349871684752 0.384906855763 0.443443061485} Si23 38 0.0 1
14 {} {0.599392622234 0.308012029286 0.192575760848} Si24 39 0.0 1
14 {} {0.600481560788 0.383950718369 0.318080688421} Si25 40 0.0 1
14 {} {0.35297997366 0.542200048275 0.4358616465} Si26 41 0.0 1
14 {} {0.606888841244 0.540678305479 0.310752480615} Si27 42 0.0 1
14 {} {0.353352674352 0.458923142916 0.068369060937} Si28 43 0.0 1
14 {} {0.345327899909 0.229548775719 0.442057916714} Si29 44 0.0 1
14 {} {0.602113277283 0.460563421472 0.198238614363} Si30 45 0.0 1
14 {} {0.595571558833 0.229546561867 0.31389314285} Si31 46 0.0 1
8 {} {0.867367748632 0.59178132699 0.536495589209} O9 47 0.0 1
1 {} {0.949731430474 0.621635744822 0.529493373614} H8 48 0.0 1
8 {} {0.61507809383 0.591254981085 0.211366511616} O10 49 0.0 1
1 {} {0.514903432613 0.594978516537 0.151455788625} H9 50 0.0 1
8 {} {0.834387885442 0.178452572383 0.540911102825} O11 51 0.0 1
1 {} {0.433616419803 0.174696793136 0.600743129222} H10 52 0.0 1
8 {} {0.58476817748 0.177870300173 0.215909915593} O12 53 0.0 1
1 {} {0.683688728604 0.174273224229 0.155756404424} H11 54 0.0 1
14 {} {0.348908150702 0.307817139186 0.564704973783} Si32 55 0.0 1
14 {} {0.350870962321 0.384672274352 0.939807674625} Si33 56 0.0 1
14 {} {0.59925413584 0.308553278723 0.69357300226} Si34 57 0.0 1
14 {} {0.600097804714 0.386630218896 0.812160066729} Si35 58 0.0 1
14 {} {0.352564187941 0.53699877589 0.952628995724} Si36 59 0.0 1
14 {} {0.600437030804 0.540496927954 0.821265419383} Si37 60 0.0 1
14 {} {0.35122682429 0.463955646276 0.561048171796} Si38 61 0.0 1
14 {} {0.345787551983 0.229128549359 0.94274204409} Si39 62 0.0 1
14 {} {0.601364498179 0.464786563232 0.691330336356} Si40 63 0.0 1
14 {} {0.595644875354 0.229862602228 0.814645495346} Si41 64 0.0 1
8 {} {0.861480376496 0.589916081876 0.0437180472861} O13 65 0.0 1
1 {} {0.763355236858 0.594223350542 0.105036737033} H12 66 0.0 1
8 {} {0.596577131452 0.596139590747 0.7436521296} O14 67 0.0 1
14 {} {0.595307788952 0.661606361041 0.744879529532} Si42 68 0.0 1
8 {} {0.834601485793 0.177591941473 0.0409370690111} O15 69 0.0 1
1 {} {0.43355059933 0.174124977588 0.101198865547} H13 70 0.0 1
8 {} {0.58448899825 0.179018058553 0.714386297056} O16 71 0.0 1
1 {} {0.683806601568 0.175537525999 0.654383325958} H14 72 0.0 1
7 {} {0.442486121531 0.687455174041 0.650082976178} N 73 0.0 1
1 {} {0.441106261456 0.751809159797 0.650998127878} H16 74 0.0 1
9 {} {0.792140114433 0.67944971123 0.720323531888} F4 75 0.0 1
9 {} {0.27311821874 0.679325889941 0.384791713713} F5 76 0.0 1
9 {} {0.545913837653 0.680101660432 0.881281769306} F3 77 0.0 1
9 {} {0.136886918349 0.665095700313 0.579873842641} F1 78 0.0 1
9 {} {0.435428735595 0.788578268183 0.660480889773} F2 79 0.0 1
9 {} {0.560938677521 0.675621219166 0.471873815173} 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
@end
@data
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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