iterations/neb0_image06_iter59.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849313333956 0.307775138381 0.063234531918} Si1 1 0.0 1
14 {} {0.849781721966 0.385193865269 0.444513431118} Si2 2 0.0 1
14 {} {0.0993536244781 0.307634985185 0.192709503716} Si3 3 0.0 1
14 {} {0.0993500625343 0.38366072588 0.318448044806} Si4 4 0.0 1
14 {} {0.85636260881 0.539796403932 0.437204853613} Si5 5 0.0 1
14 {} {0.10163167989 0.537175118287 0.306999939872} Si6 6 0.0 1
14 {} {0.851248261648 0.459154061866 0.0642788986067} Si7 7 0.0 1
14 {} {0.845404384654 0.229837819618 0.442106381017} Si8 8 0.0 1
14 {} {0.0993291225377 0.458567207289 0.192415618397} Si9 9 0.0 1
14 {} {0.0952999145908 0.229147406013 0.314097644494} Si10 10 0.0 1
8 {} {0.348619722989 0.593101084664 0.516670771022} O1 11 0.0 1
14 {} {0.319696051651 0.655507528188 0.521944242794} Si11 12 0.0 1
8 {} {0.110528247324 0.590196854896 0.212311901502} O2 13 0.0 1
1 {} {0.0117041921506 0.593153632425 0.150726754146} H1 14 0.0 1
8 {} {0.334768709639 0.17833180188 0.540590704461} O3 15 0.0 1
1 {} {0.933561559205 0.175305225174 0.60135378299} H2 16 0.0 1
8 {} {0.0844111685701 0.177264808128 0.216244735628} O4 17 0.0 1
1 {} {0.183224035623 0.173919645587 0.155788543272} H3 18 0.0 1
14 {} {0.849601613959 0.308052690356 0.565238540748} Si12 19 0.0 1
14 {} {0.850184709596 0.384253154314 0.938362398619} Si13 20 0.0 1
14 {} {0.0997057306551 0.309284478134 0.693928828663} Si14 21 0.0 1
14 {} {0.100153365336 0.387699485171 0.812160421824} Si15 22 0.0 1
14 {} {0.852136256998 0.538366785495 0.947545218469} Si16 23 0.0 1
14 {} {0.106926284256 0.541741690627 0.828317119188} Si17 24 0.0 1
14 {} {0.851162109047 0.463401733444 0.563756658256} Si18 25 0.0 1
14 {} {0.845451417754 0.229098840188 0.942474670637} Si19 26 0.0 1
14 {} {0.099858615188 0.466625753683 0.693347281871} Si20 27 0.0 1
14 {} {0.0956828558194 0.230254548878 0.81494649625} Si21 28 0.0 1
8 {} {0.365264270499 0.589162014415 0.0472794154377} O5 29 0.0 1
1 {} {0.263963903275 0.59390699473 0.105778443965} H4 30 0.0 1
8 {} {0.1431428991 0.601114460929 0.763218770783} O6 31 0.0 1
1 {} {0.0445369142008 0.618561040511 0.724760944867} H5 32 0.0 1
8 {} {0.334535053356 0.177351412542 0.0408736806651} O7 33 0.0 1
1 {} {0.933470042616 0.174029139588 0.101113928229} H6 34 0.0 1
8 {} {0.0847656474724 0.179307894545 0.714504223402} O8 35 0.0 1
1 {} {0.184065571646 0.175848085558 0.654331879418} H7 36 0.0 1
14 {} {0.349173899635 0.307665361678 0.0631923976758} Si22 37 0.0 1
14 {} {0.349188039477 0.385723381867 0.444312010039} Si23 38 0.0 1
14 {} {0.599114863685 0.307955962173 0.192869736547} Si24 39 0.0 1
14 {} {0.599905480178 0.384125053549 0.318653217506} Si25 40 0.0 1
14 {} {0.354418239084 0.537822149041 0.430067275597} Si26 41 0.0 1
14 {} {0.609328170828 0.538176025539 0.30833825028} Si27 42 0.0 1
14 {} {0.351822724584 0.457908065305 0.0689833744001} Si28 43 0.0 1
14 {} {0.345272801853 0.229921902207 0.44195822899} Si29 44 0.0 1
14 {} {0.603626709625 0.45912543319 0.192692584081} Si30 45 0.0 1
14 {} {0.595345831027 0.229377442921 0.314202184211} Si31 46 0.0 1
8 {} {0.857986429803 0.591577004242 0.533596246856} O9 47 0.0 1
1 {} {0.933321888402 0.621755784149 0.515089013153} H8 48 0.0 1
8 {} {0.613584481406 0.591250785466 0.213935563732} O10 49 0.0 1
1 {} {0.513313482949 0.59374389342 0.153002796382} H9 50 0.0 1
8 {} {0.834528301128 0.178288302893 0.540849709655} O11 51 0.0 1
1 {} {0.433807588453 0.175018088862 0.600952892849} H10 52 0.0 1
8 {} {0.584729681954 0.177582137904 0.216099172488} O12 53 0.0 1
1 {} {0.683589054603 0.174269469944 0.155649948344} H11 54 0.0 1
14 {} {0.348929950036 0.308381930145 0.56442736344} Si32 55 0.0 1
14 {} {0.34949159965 0.384174785927 0.939264033444} Si33 56 0.0 1
14 {} {0.598874308218 0.308450712657 0.693149347043} Si34 57 0.0 1
14 {} {0.599313657977 0.386235859965 0.812813474356} Si35 58 0.0 1
14 {} {0.35334890561 0.53596777276 0.953683543383} Si36 59 0.0 1
14 {} {0.598979272761 0.539436793747 0.823816935117} Si37 60 0.0 1
14 {} {0.348892996857 0.463307888983 0.564400456714} Si38 61 0.0 1
14 {} {0.345555440595 0.229061578232 0.942631059724} Si39 62 0.0 1
14 {} {0.599988722991 0.464116129898 0.691303242589} Si40 63 0.0 1
14 {} {0.595357664188 0.229802032426 0.814791098032} Si41 64 0.0 1
8 {} {0.859934619366 0.590613236878 0.0442848393673} O13 65 0.0 1
1 {} {0.760954745974 0.594253228156 0.105483742219} H12 66 0.0 1
8 {} {0.592609835692 0.595355222319 0.742751505768} O14 67 0.0 1
14 {} {0.599755744735 0.658889580834 0.738023865516} Si42 68 0.0 1
8 {} {0.83460062745 0.177364513159 0.0406878879382} O15 69 0.0 1
1 {} {0.433387606347 0.174098292534 0.101334538566} H13 70 0.0 1
8 {} {0.584709983487 0.178709319935 0.714796748854} O16 71 0.0 1
1 {} {0.683883469525 0.175488160116 0.654420883044} H14 72 0.0 1
7 {} {0.47842120764 0.686297948776 0.613856438934} N 73 0.0 1
1 {} {0.428708352467 0.75529440984 0.657791272623} H16 74 0.0 1
9 {} {0.792846397208 0.679187460965 0.715847696535} F4 75 0.0 1
9 {} {0.318514988177 0.682338827039 0.389878761665} F5 76 0.0 1
9 {} {0.529762681127 0.684059057707 0.862028031796} F3 77 0.0 1
9 {} {0.128498256087 0.668974748106 0.573989141328} F1 78 0.0 1
9 {} {0.426722811212 0.794133701757 0.668593442276} F2 79 0.0 1
9 {} {0.613745538448 0.696371321337 0.522178127564} 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
@data
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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