iterations/neb0_image05_iter30.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848604334962 0.307323173677 0.063248070282} Si1 1 0.0 1
14 {} {0.849140795395 0.385164408762 0.444159351423} Si2 2 0.0 1
14 {} {0.0985636310877 0.30713247923 0.192510647314} Si3 3 0.0 1
14 {} {0.0986404905809 0.3833102609 0.318024011587} Si4 4 0.0 1
14 {} {0.856186321972 0.541087519054 0.43610025932} Si5 5 0.0 1
14 {} {0.103125757481 0.537396519891 0.307536612659} Si6 6 0.0 1
14 {} {0.848176033408 0.458598753255 0.0661539057042} Si7 7 0.0 1
14 {} {0.845121140485 0.229493184473 0.441997376361} Si8 8 0.0 1
14 {} {0.0994066278465 0.458461855748 0.191742177581} Si9 9 0.0 1
14 {} {0.0949497655659 0.228731426832 0.314076896698} Si10 10 0.0 1
8 {} {0.355125141627 0.594123028364 0.519108708003} O1 11 0.0 1
14 {} {0.325526791745 0.656267553748 0.520949247098} Si11 12 0.0 1
8 {} {0.11191331392 0.58991034302 0.211365433644} O2 13 0.0 1
1 {} {0.0123774103552 0.593453704007 0.150743122213} H1 14 0.0 1
8 {} {0.334091244222 0.177875676558 0.54096471554} O3 15 0.0 1
1 {} {0.933188140505 0.174964521424 0.601481993473} H2 16 0.0 1
8 {} {0.0837926762576 0.176981532379 0.215939379844} O4 17 0.0 1
1 {} {0.182856490026 0.173550954412 0.155834243107} H3 18 0.0 1
14 {} {0.849014716971 0.307799712997 0.564980710867} Si12 19 0.0 1
14 {} {0.8492270326 0.383913602927 0.938781964653} Si13 20 0.0 1
14 {} {0.0987985639975 0.308408106923 0.693712877177} Si14 21 0.0 1
14 {} {0.0996753799056 0.386593137406 0.813171856555} Si15 22 0.0 1
14 {} {0.849179178047 0.537314222797 0.94830705759} Si16 23 0.0 1
14 {} {0.0998039932316 0.541845150787 0.824264410346} Si17 24 0.0 1
14 {} {0.850429646825 0.464023164006 0.562239212793} Si18 25 0.0 1
14 {} {0.845138012943 0.228705589703 0.942486375178} Si19 26 0.0 1
14 {} {0.0991997184331 0.465324442199 0.691784346119} Si20 27 0.0 1
14 {} {0.0952175047444 0.22965160887 0.815062812748} Si21 28 0.0 1
8 {} {0.363270731328 0.589070929449 0.0464076294867} O5 29 0.0 1
1 {} {0.262749002053 0.593494032721 0.105686237559} H4 30 0.0 1
8 {} {0.133491109541 0.60106373229 0.761328507564} O6 31 0.0 1
1 {} {0.0449639435213 0.622959209141 0.724749547422} H5 32 0.0 1
8 {} {0.333926351329 0.1770706422 0.0410960836085} O7 33 0.0 1
1 {} {0.933040903704 0.173671298863 0.101189906268} H6 34 0.0 1
8 {} {0.0841324410334 0.178826838831 0.714370175946} O8 35 0.0 1
1 {} {0.183607948413 0.175335038969 0.654478427288} H7 36 0.0 1
14 {} {0.348691935456 0.307312695128 0.0633073580761} Si22 37 0.0 1
14 {} {0.349290331769 0.384939902034 0.443494746183} Si23 38 0.0 1
14 {} {0.598691176668 0.307416251185 0.192570523441} Si24 39 0.0 1
14 {} {0.599705230413 0.38343898101 0.318412187991} Si25 40 0.0 1
14 {} {0.354071061386 0.539326504894 0.432629866228} Si26 41 0.0 1
14 {} {0.606509298975 0.538915700162 0.30983377727} Si27 42 0.0 1
14 {} {0.351461671872 0.458572950235 0.0675556148995} Si28 43 0.0 1
14 {} {0.345014756682 0.229265144727 0.441816364053} Si29 44 0.0 1
14 {} {0.600770249671 0.459312561095 0.19486498435} Si30 45 0.0 1
14 {} {0.595117026472 0.228981193915 0.314107036482} Si31 46 0.0 1
8 {} {0.854480982257 0.593996878024 0.529297086325} O9 47 0.0 1
1 {} {0.944366609839 0.620956030452 0.522728926479} H8 48 0.0 1
8 {} {0.61388562611 0.590566953353 0.21168492443} O10 49 0.0 1
1 {} {0.513637584039 0.593821252678 0.151295426822} H9 50 0.0 1
8 {} {0.833917125369 0.178175759219 0.541329485796} O11 51 0.0 1
1 {} {0.433226282592 0.174592406733 0.601173539067} H10 52 0.0 1
8 {} {0.58413571774 0.177251280629 0.215894743104} O12 53 0.0 1
1 {} {0.683107743092 0.173778123687 0.155720310525} H11 54 0.0 1
14 {} {0.348466161132 0.307578151866 0.564865023028} Si32 55 0.0 1
14 {} {0.349907180712 0.384042852082 0.939338947401} Si33 56 0.0 1
14 {} {0.598730749795 0.308064087664 0.693075180523} Si34 57 0.0 1
14 {} {0.599477382779 0.38607504251 0.812632099632} Si35 58 0.0 1
14 {} {0.348323382101 0.536682320615 0.950437744496} Si36 59 0.0 1
14 {} {0.596745795896 0.539798022179 0.824158011011} Si37 60 0.0 1
14 {} {0.349979628452 0.463580187888 0.56346154437} Si38 61 0.0 1
14 {} {0.345128951924 0.228701795575 0.942636597003} Si39 62 0.0 1
14 {} {0.600638572733 0.46455856294 0.691459768708} Si40 63 0.0 1
14 {} {0.595065953939 0.229438567391 0.814993443722} Si41 64 0.0 1
8 {} {0.861970163938 0.589769690475 0.044218252332} O13 65 0.0 1
1 {} {0.762745997704 0.593760396707 0.104707768581} H12 66 0.0 1
8 {} {0.591477591796 0.59654751666 0.742567395811} O14 67 0.0 1
14 {} {0.607338692961 0.659470888087 0.739861713319} Si42 68 0.0 1
8 {} {0.834042110972 0.177105911627 0.0410140552913} O15 69 0.0 1
1 {} {0.432985082949 0.173688118582 0.101217755609} H13 70 0.0 1
8 {} {0.583966393962 0.178504708646 0.714602207582} O16 71 0.0 1
1 {} {0.683369820795 0.175172844678 0.654574893354} H14 72 0.0 1
7 {} {0.479248775961 0.687023952934 0.617250184244} N 73 0.0 1
1 {} {0.434084876251 0.751162134812 0.654011251939} H16 74 0.0 1
9 {} {0.803662048036 0.677534905421 0.720018021118} F4 75 0.0 1
9 {} {0.341793289034 0.677839309211 0.384491072541} F5 76 0.0 1
9 {} {0.549097482063 0.681217448315 0.870995635194} F3 77 0.0 1
9 {} {0.129527294563 0.669068197903 0.563819349178} F1 78 0.0 1
9 {} {0.42203659675 0.788677064203 0.675109768813} F2 79 0.0 1
9 {} {0.580499972835 0.719853708025 0.524982432697} 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