iterations/neb0_image07_iter56.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 {} {0.849153617104 0.307519995589 0.0630231401722} Si1 1 0.0 1
14 {} {0.849732628041 0.385212447995 0.444743122367} Si2 2 0.0 1
14 {} {0.0991975968856 0.307359204497 0.192910643781} Si3 3 0.0 1
14 {} {0.099481347229 0.383521689808 0.317958484901} Si4 4 0.0 1
14 {} {0.857479844748 0.541001808661 0.437481840929} Si5 5 0.0 1
14 {} {0.104294110594 0.53820899584 0.307844959023} Si6 6 0.0 1
14 {} {0.851136080532 0.458857840825 0.0654549936858} Si7 7 0.0 1
14 {} {0.845379746498 0.229665753641 0.442187196646} Si8 8 0.0 1
14 {} {0.100507441595 0.458960678589 0.194099203203} Si9 9 0.0 1
14 {} {0.0952507305368 0.228914935678 0.313937341573} Si10 10 0.0 1
8 {} {0.368274892478 0.595980262035 0.515357791065} O1 11 0.0 1
14 {} {0.343422011905 0.661210241812 0.517166784504} Si11 12 0.0 1
8 {} {0.111242706536 0.58976285671 0.210469252306} O2 13 0.0 1
1 {} {0.0114159098796 0.593211946351 0.150171119597} H1 14 0.0 1
8 {} {0.334584379238 0.1782690463 0.540747171631} O3 15 0.0 1
1 {} {0.933427013664 0.175119756789 0.601295236791} H2 16 0.0 1
8 {} {0.0842395872618 0.177170322302 0.216050697896} O4 17 0.0 1
1 {} {0.183128152993 0.173720522536 0.155791055455} H3 18 0.0 1
14 {} {0.849418739132 0.307915528571 0.56488684111} Si12 19 0.0 1
14 {} {0.850057361242 0.38410562338 0.939045947232} Si13 20 0.0 1
14 {} {0.0995361693088 0.308998476917 0.694124661633} Si14 21 0.0 1
14 {} {0.100231176204 0.387565372122 0.812087060796} Si15 22 0.0 1
14 {} {0.850180818764 0.537596852908 0.948999760335} Si16 23 0.0 1
14 {} {0.102882197203 0.542541228322 0.826480864758} Si17 24 0.0 1
14 {} {0.85105929284 0.463947744633 0.562582508334} Si18 25 0.0 1
14 {} {0.845399073049 0.228909501176 0.942617880992} Si19 26 0.0 1
14 {} {0.100206348626 0.466811094293 0.69297824852} Si20 27 0.0 1
14 {} {0.0956204664381 0.230008734754 0.814904940187} Si21 28 0.0 1
8 {} {0.364718426184 0.588733497577 0.0471960050602} O5 29 0.0 1
1 {} {0.263697203861 0.593973065591 0.105578131282} H4 30 0.0 1
8 {} {0.141990601683 0.602044773706 0.76959702214} O6 31 0.0 1
1 {} {0.0581343901504 0.62088753945 0.716462794013} H5 32 0.0 1
8 {} {0.334332530637 0.177296672614 0.0410111857819} O7 33 0.0 1
1 {} {0.9333576562 0.173834079534 0.101083423414} H6 34 0.0 1
8 {} {0.0845285834938 0.179248286198 0.714270802794} O8 35 0.0 1
1 {} {0.183936198391 0.175648985585 0.65434257502} H7 36 0.0 1
14 {} {0.349025256766 0.307509724384 0.0629315127088} Si22 37 0.0 1
14 {} {0.349181615108 0.386329631108 0.445013287819} Si23 38 0.0 1
14 {} {0.598937156388 0.307657148605 0.192903652046} Si24 39 0.0 1
14 {} {0.599552576899 0.383834556785 0.318335688409} Si25 40 0.0 1
14 {} {0.357431538576 0.541540786425 0.432769828378} Si26 41 0.0 1
14 {} {0.608772032523 0.538704807868 0.308078872593} Si27 42 0.0 1
14 {} {0.351578506059 0.45835162703 0.0678262448914} Si28 43 0.0 1
14 {} {0.345300520109 0.229709658007 0.441995454787} Si29 44 0.0 1
14 {} {0.602759462358 0.459329347914 0.194310687537} Si30 45 0.0 1
14 {} {0.595371510311 0.229190834361 0.313992805116} Si31 46 0.0 1
8 {} {0.862558664464 0.591922517697 0.533521028649} O9 47 0.0 1
1 {} {0.939520312667 0.622342331337 0.518216347529} H8 48 0.0 1
8 {} {0.61493996293 0.590882205766 0.212315632189} O10 49 0.0 1
1 {} {0.51357567181 0.594157971658 0.152921994951} H9 50 0.0 1
8 {} {0.834301992413 0.17826224717 0.541007188408} O11 51 0.0 1
1 {} {0.433675499576 0.17478594829 0.600918401896} H10 52 0.0 1
8 {} {0.584533686975 0.177516523222 0.215911630366} O12 53 0.0 1
1 {} {0.683456013753 0.174059528786 0.155680605207} H11 54 0.0 1
14 {} {0.348929482854 0.308375530403 0.564180520538} Si32 55 0.0 1
14 {} {0.349804074962 0.384164384249 0.939701361517} Si33 56 0.0 1
14 {} {0.59887635416 0.308262607338 0.693579542696} Si34 57 0.0 1
14 {} {0.599498776152 0.386263862291 0.812397545169} Si35 58 0.0 1
14 {} {0.350239351558 0.536347311959 0.952516047889} Si36 59 0.0 1
14 {} {0.597932901379 0.539454488821 0.824628012079} Si37 60 0.0 1
14 {} {0.349699701294 0.46529673678 0.562587921313} Si38 61 0.0 1
14 {} {0.345541329042 0.228889413015 0.942757334217} Si39 62 0.0 1
14 {} {0.600007690653 0.464532422569 0.691806870122} Si40 63 0.0 1
14 {} {0.595363077228 0.229583513957 0.814688384042} Si41 64 0.0 1
8 {} {0.860839192594 0.589865118586 0.0445181326257} O13 65 0.0 1
1 {} {0.761422360795 0.594339035937 0.104889868717} H12 66 0.0 1
8 {} {0.597658230784 0.595250829018 0.745307405085} O14 67 0.0 1
14 {} {0.597003018263 0.659683693167 0.744794186326} Si42 68 0.0 1
8 {} {0.834439746913 0.177309576469 0.0408612225299} O15 69 0.0 1
1 {} {0.433267212194 0.173906641307 0.101247847888} H13 70 0.0 1
8 {} {0.584499163047 0.178657907585 0.714574964548} O16 71 0.0 1
1 {} {0.683744078946 0.175300565828 0.654419904246} H14 72 0.0 1
7 {} {0.445757922868 0.687980931527 0.647242339901} N 73 0.0 1
1 {} {0.433678279562 0.754310650066 0.659349585204} H16 74 0.0 1
9 {} {0.791761486404 0.679015309318 0.716065939124} F4 75 0.0 1
9 {} {0.298837581988 0.680264818952 0.378701111185} F5 76 0.0 1
9 {} {0.546784857176 0.680362530172 0.879344023364} F3 77 0.0 1
9 {} {0.138951198973 0.66726829926 0.566743553462} F1 78 0.0 1
9 {} {0.431369918319 0.792237484752 0.663236542391} F2 79 0.0 1
9 {} {0.565028714432 0.687687890063 0.490519582343} 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
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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