./iterations/neb0_image04_iter24.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848361402661 0.307127828952 0.0628750756733} Si1 1 0.0 1
14 {} {0.848750457407 0.385124144878 0.444675309753} Si2 2 0.0 1
14 {} {0.0982880479885 0.306993798253 0.193047486036} Si3 3 0.0 1
14 {} {0.0984336904425 0.38315917507 0.31778046328} Si4 4 0.0 1
14 {} {0.856095196204 0.541605283675 0.436855537242} Si5 5 0.0 1
14 {} {0.103339925079 0.53734776907 0.307019177856} Si6 6 0.0 1
14 {} {0.84826065263 0.458316202526 0.0657156959956} Si7 7 0.0 1
14 {} {0.844901340551 0.22932527511 0.442164483614} Si8 8 0.0 1
14 {} {0.099228136046 0.458319811557 0.192709834664} Si9 9 0.0 1
14 {} {0.0948033244754 0.228578043068 0.313944073145} Si10 10 0.0 1
8 {} {0.360383003331 0.594721596475 0.517652878971} O1 11 0.0 1
14 {} {0.333163169457 0.659694582968 0.526787675879} Si11 12 0.0 1
8 {} {0.111825784857 0.589472268146 0.211509547226} O2 13 0.0 1
1 {} {0.0122828071612 0.593573594503 0.151278978511} H1 14 0.0 1
8 {} {0.333872137742 0.177857343724 0.541192894661} O3 15 0.0 1
1 {} {0.933039582043 0.174751494428 0.601593954679} H2 16 0.0 1
8 {} {0.08358584351 0.176943640472 0.215901353454} O4 17 0.0 1
1 {} {0.18269288294 0.173334933644 0.155868293868} H3 18 0.0 1
14 {} {0.848722027072 0.307674535657 0.56444935301} Si12 19 0.0 1
14 {} {0.849104241618 0.383712302963 0.939110726183} Si13 20 0.0 1
14 {} {0.0986000109971 0.308132654054 0.694003624521} Si14 21 0.0 1
14 {} {0.0994572058333 0.386188229302 0.812430568675} Si15 22 0.0 1
14 {} {0.847715174114 0.536986493644 0.949862786368} Si16 23 0.0 1
14 {} {0.0984599754968 0.542798531204 0.822655321462} Si17 24 0.0 1
14 {} {0.850040032726 0.463984514785 0.561733514414} Si18 25 0.0 1
14 {} {0.84498951644 0.228522236043 0.942681338802} Si19 26 0.0 1
14 {} {0.0989726918475 0.464472420437 0.692239637199} Si20 27 0.0 1
14 {} {0.0950153664788 0.229437628402 0.814821531807} Si21 28 0.0 1
8 {} {0.362186396363 0.588680083178 0.0463735924189} O5 29 0.0 1
1 {} {0.262242001924 0.593596930996 0.106008972636} H4 30 0.0 1
8 {} {0.128618299802 0.599371076695 0.754352376174} O6 31 0.0 1
1 {} {0.0365359341731 0.622917747533 0.730733324618} H5 32 0.0 1
8 {} {0.333688765528 0.176986753231 0.0411519076454} O7 33 0.0 1
1 {} {0.932867151459 0.173438428886 0.101233852851} H6 34 0.0 1
8 {} {0.0838882954261 0.178642258938 0.714459732223} O8 35 0.0 1
1 {} {0.183385394815 0.175025865027 0.654603435895} H7 36 0.0 1
14 {} {0.348324928164 0.307097700173 0.0629401709958} Si22 37 0.0 1
14 {} {0.349052782443 0.384812966628 0.444101914382} Si23 38 0.0 1
14 {} {0.598363348894 0.30715771763 0.193009929179} Si24 39 0.0 1
14 {} {0.599271485755 0.383262927729 0.317825853281} Si25 40 0.0 1
14 {} {0.354088492456 0.540672362128 0.434838143904} Si26 41 0.0 1
14 {} {0.606241123528 0.538346112165 0.308309182233} Si27 42 0.0 1
14 {} {0.350910302901 0.458328873276 0.0667498640038} Si28 43 0.0 1
14 {} {0.344921743741 0.229080396546 0.442026286339} Si29 44 0.0 1
14 {} {0.600544778253 0.45890611848 0.194911654648} Si30 45 0.0 1
14 {} {0.594931209469 0.228698595113 0.313900721942} Si31 46 0.0 1
8 {} {0.852271278138 0.594224852874 0.525795348382} O9 47 0.0 1
1 {} {0.943990252853 0.621308504779 0.522031010632} H8 48 0.0 1
8 {} {0.613808781106 0.589805021821 0.21130600095} O10 49 0.0 1
1 {} {0.513588631749 0.593854845674 0.151313987941} H9 50 0.0 1
8 {} {0.833740787977 0.178157514911 0.541491480214} O11 51 0.0 1
1 {} {0.433053457742 0.174421254642 0.601347236745} H10 52 0.0 1
8 {} {0.583900881341 0.177080544691 0.215815376006} O12 53 0.0 1
1 {} {0.682910975667 0.173464234806 0.155691847281} H11 54 0.0 1
14 {} {0.348338194108 0.307433152411 0.564343328663} Si32 55 0.0 1
14 {} {0.349560201482 0.38376323721 0.93959316212} Si33 56 0.0 1
14 {} {0.598510056878 0.30786682889 0.693542361918} Si34 57 0.0 1
14 {} {0.599264065189 0.385821927218 0.812157051961} Si35 58 0.0 1
14 {} {0.349160713778 0.536692222428 0.950979227585} Si36 59 0.0 1
14 {} {0.5970955336 0.540338524062 0.822900014118} Si37 60 0.0 1
14 {} {0.349902880035 0.463439624913 0.562796789995} Si38 61 0.0 1
14 {} {0.34491723739 0.228502967945 0.942785846502} Si39 62 0.0 1
14 {} {0.600248995756 0.464289467246 0.692436237427} Si40 63 0.0 1
14 {} {0.594913828945 0.229273921565 0.814831575489} Si41 64 0.0 1
8 {} {0.862146724381 0.589327209968 0.0443243976856} O13 65 0.0 1
1 {} {0.762733346168 0.593766884989 0.104595655833} H12 66 0.0 1
8 {} {0.593338057517 0.595331681238 0.743108596906} O14 67 0.0 1
14 {} {0.601364303492 0.660776259576 0.739956344657} Si42 68 0.0 1
8 {} {0.833842831037 0.177027635091 0.0410993568514} O15 69 0.0 1
1 {} {0.43279085158 0.173410397491 0.101206600854} H13 70 0.0 1
8 {} {0.583747232366 0.178408785914 0.71465939456} O16 71 0.0 1
1 {} {0.683178706213 0.174928550915 0.654687481817} H14 72 0.0 1
7 {} {0.461731918438 0.68576245614 0.63562187657} N 73 0.0 1
1 {} {0.438712230271 0.744610145517 0.652304625734} H16 74 0.0 1
9 {} {0.804943676009 0.674985740315 0.720894783137} F4 75 0.0 1
9 {} {0.363287082314 0.677535252386 0.388424778992} F5 76 0.0 1
9 {} {0.554557737863 0.680408695726 0.876889128036} F3 77 0.0 1
9 {} {0.123881143902 0.668659046502 0.556597501902} F1 78 0.0 1
9 {} {0.423191374156 0.778507944437 0.67061459154} F2 79 0.0 1
9 {} {0.59097264694 0.748069726458 0.508016291254} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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
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@Columns Subset
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