iterations/neb0_image08_iter59.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 {} {0.849468661431 0.307612325041 0.0628901724988} Si1 1 0.0 1
14 {} {0.849843785802 0.385165797284 0.444607929661} Si2 2 0.0 1
14 {} {0.0995367571853 0.307411625816 0.192961915991} Si3 3 0.0 1
14 {} {0.0999805532267 0.383469509163 0.318375845292} Si4 4 0.0 1
14 {} {0.859984434884 0.541756206431 0.438788544552} Si5 5 0.0 1
14 {} {0.105461400061 0.538412639417 0.30639908299} Si6 6 0.0 1
14 {} {0.851467917639 0.458607735688 0.0657676479514} Si7 7 0.0 1
14 {} {0.845556939738 0.229717558471 0.442279977769} Si8 8 0.0 1
14 {} {0.100749198876 0.458918061206 0.194713947563} Si9 9 0.0 1
14 {} {0.0954746255528 0.228960520657 0.313803344047} Si10 10 0.0 1
8 {} {0.362741254362 0.595155636252 0.519277505543} O1 11 0.0 1
14 {} {0.354587506977 0.662006185995 0.515636000427} Si11 12 0.0 1
8 {} {0.111927021197 0.589616512417 0.208889447102} O2 13 0.0 1
1 {} {0.0112413731647 0.593640306747 0.149438202306} H1 14 0.0 1
8 {} {0.334689488072 0.178451827243 0.54071304002} O3 15 0.0 1
1 {} {0.933542070961 0.175077866632 0.601168334819} H2 16 0.0 1
8 {} {0.084358674871 0.177259497153 0.215951852382} O4 17 0.0 1
1 {} {0.183291211303 0.173692557802 0.155798028693} H3 18 0.0 1
14 {} {0.849692058207 0.307949973753 0.564965767989} Si12 19 0.0 1
14 {} {0.850321203031 0.3841417373 0.93855353211} Si13 20 0.0 1
14 {} {0.0999183199589 0.309232797038 0.694148416313} Si14 21 0.0 1
14 {} {0.100452977386 0.387840067354 0.81192236582} Si15 22 0.0 1
14 {} {0.850529091747 0.537426976118 0.951193432799} Si16 23 0.0 1
14 {} {0.102174849553 0.543120981712 0.823363628959} Si17 24 0.0 1
14 {} {0.850887862488 0.464092799764 0.561817524378} Si18 25 0.0 1
14 {} {0.845633313481 0.228971900566 0.942677175171} Si19 26 0.0 1
14 {} {0.100595358768 0.466894824512 0.691963094414} Si20 27 0.0 1
14 {} {0.0958720862816 0.230177131224 0.814770724555} Si21 28 0.0 1
8 {} {0.364248887823 0.588770915175 0.0474593324675} O5 29 0.0 1
1 {} {0.263455415053 0.594248893333 0.106255979177} H4 30 0.0 1
8 {} {0.126849879472 0.603310261033 0.777242684489} O6 31 0.0 1
1 {} {0.0906572584307 0.623672360034 0.703121732136} H5 32 0.0 1
8 {} {0.33447584764 0.177426415473 0.0411027073653} O7 33 0.0 1
1 {} {0.933533959086 0.17381230844 0.101020400794} H6 34 0.0 1
8 {} {0.0846428813914 0.179487127084 0.714088533219} O8 35 0.0 1
1 {} {0.184114966942 0.175718964986 0.654295960568} H7 36 0.0 1
14 {} {0.349154014015 0.307554465163 0.0627646226009} Si22 37 0.0 1
14 {} {0.349378779787 0.386347787724 0.445181930557} Si23 38 0.0 1
14 {} {0.599049204675 0.307763261782 0.192956411526} Si24 39 0.0 1
14 {} {0.599455313686 0.383849488832 0.318690012235} Si25 40 0.0 1
14 {} {0.357771620559 0.54232574899 0.434352049642} Si26 41 0.0 1
14 {} {0.610703285456 0.539247489469 0.307488952621} Si27 42 0.0 1
14 {} {0.351821658822 0.458269327978 0.0678188564371} Si28 43 0.0 1
14 {} {0.345430655486 0.229905055572 0.442132755469} Si29 44 0.0 1
14 {} {0.603357353605 0.459390352386 0.194892752787} Si30 45 0.0 1
14 {} {0.595499658087 0.229262009677 0.313879300205} Si31 46 0.0 1
8 {} {0.870245188134 0.591292913702 0.535732748164} O9 47 0.0 1
1 {} {0.941721675906 0.62328979747 0.521030679153} H8 48 0.0 1
8 {} {0.616385487712 0.590868834496 0.210720658396} O10 49 0.0 1
1 {} {0.513824762271 0.59505588173 0.152832084411} H9 50 0.0 1
8 {} {0.83440736105 0.178304469711 0.540947920257} O11 51 0.0 1
1 {} {0.433823011158 0.174775379944 0.60074553187} H10 52 0.0 1
8 {} {0.584648241079 0.1776323279 0.215799322996} O12 53 0.0 1
1 {} {0.683644700277 0.174067054167 0.155680265896} H11 54 0.0 1
14 {} {0.349140003733 0.308560186505 0.564016001124} Si32 55 0.0 1
14 {} {0.349858051795 0.384154811723 0.939386449747} Si33 56 0.0 1
14 {} {0.598966883785 0.308419877586 0.693565846818} Si34 57 0.0 1
14 {} {0.599619076842 0.38652254475 0.812368452956} Si35 58 0.0 1
14 {} {0.351612097428 0.536534932617 0.953519279852} Si36 59 0.0 1
14 {} {0.598965207035 0.540711653622 0.821733640463} Si37 60 0.0 1
14 {} {0.350195758719 0.465342874223 0.561429896365} Si38 61 0.0 1
14 {} {0.345770651979 0.228949838601 0.942806150633} Si39 62 0.0 1
14 {} {0.599942690516 0.464836398258 0.691646444012} Si40 63 0.0 1
14 {} {0.595529877192 0.229677570235 0.814573478266} Si41 64 0.0 1
8 {} {0.860751071255 0.589774862629 0.0450737811855} O13 65 0.0 1
1 {} {0.76105277366 0.594755659864 0.105436920425} H12 66 0.0 1
8 {} {0.594643300731 0.596471800222 0.746480161361} O14 67 0.0 1
14 {} {0.587861684201 0.66185442466 0.748582330804} Si42 68 0.0 1
8 {} {0.834566240192 0.177412673449 0.0409078504957} O15 69 0.0 1
1 {} {0.433474577173 0.173919557109 0.101230919074} H13 70 0.0 1
8 {} {0.584628510939 0.178793194684 0.714462970648} O16 71 0.0 1
1 {} {0.683910433775 0.175288588313 0.654417346158} H14 72 0.0 1
7 {} {0.434985042492 0.688500763052 0.65326822054} N 73 0.0 1
1 {} {0.431449449058 0.754847489967 0.662007985914} H16 74 0.0 1
9 {} {0.782198908265 0.680286993335 0.716231328463} F4 75 0.0 1
9 {} {0.275462867314 0.681649665168 0.384547048195} F5 76 0.0 1
9 {} {0.553044565884 0.677970422366 0.889482430962} F3 77 0.0 1
9 {} {0.140275079594 0.662286441964 0.573456310019} F1 78 0.0 1
9 {} {0.436250934198 0.791627139576 0.65857943923} F2 79 0.0 1
9 {} {0.559605919676 0.674853498857 0.463969999385} 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
@data
70 63 0 0
79 11 0 0
45 38 0 0
21 19 0 0
78 73 0 0
3 1 0 0
27 20 0 0
56 54 0 0
37 3 0 0
60 26 0 1
62 24 0 1
17 16 0 0
54 43 0 0
45 43 0 0
27 25 0 0
26 21 0 0
40 10 0 0
44 6 0 1
77 11 0 0
61 36 0 0
38 0 0 0
2 0 0 0
57 19 0 0
13 12 0 0
25 0 0 0
47 46 0 0
75 11 0 0
62 60 0 1
24 1 0 0
18 7 0 0
54 37 0 0
29 28 0 0
57 56 0 0
56 18 0 0
58 28 0 0
42 8 0 0
39 38 0 0
67 66 0 0
66 59 0 0
3 2 0 0
57 55 0 0
19 0 0 0
61 27 0 0
63 25 0 0
49 48 0 0
54 20 0 0
68 33 0 0
44 39 0 0
62 57 0 0
68 25 0 0
8 6 0 0
53 52 0 0
52 45 0 0
45 7 0 0
72 11 0 0
50 7 0 0
72 67 0 0
35 34 0 0
48 41 0 0
11 10 0 0
8 5 0 0
39 1 0 0
61 32 0 0
51 14 0 0
50 15 0 0
21 20 0 0
63 61 0 0
55 42 0 0
38 36 0 0
31 30 0 0
26 24 0 1
65 64 0 0
43 9 0 0
76 67 0 0
18 1 0 0
8 3 0 0
9 7 0 0
55 21 0 0
19 6 0 0
44 42 0 1
36 2 0 0
63 56 0 0
71 70 0 0
16 9 0 0
9 2 0 0
69 32 0 0
39 37 0 0
64 22 0 0
34 27 0 0
20 18 0 0
55 36 0 0
43 14 0 0
46 4 0 0
30 23 0 0
60 37 0 0
12 5 0 0
74 67 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 70 63 {0 0 0} 0
1 11 79 {0 0 0} 0
2 45 38 {0 0 0} 0
3 19 21 {1 0 0} 0
4 73 78 {0 0 0} 0
5 3 1 {-1 0 0} 0
6 20 27 {0 0 0} 0
7 56 54 {0 0 0} 0
8 3 37 {0 0 0} 0
9 26 60 {0 0 0} 0
10 62 24 {0 0 0} 0
11 17 16 {0 0 0} 0
12 54 43 {0 0 0} 0
13 43 45 {0 0 0} 0
14 25 27 {1 0 0} 0
15 26 21 {0 0 0} 0
16 40 10 {0 0 0} 0
17 44 6 {0 0 0} 0
18 11 77 {0 0 0} 0
19 61 36 {0 0 1} 0
20 0 38 {0 0 0} 0
21 0 2 {1 0 0} 0
22 57 19 {0 0 0} 0
23 13 12 {0 0 0} 0
24 25 0 {0 0 1} 0
25 47 46 {0 0 0} 0
26 75 11 {0 0 0} 0
27 62 60 {0 0 0} 0
28 1 24 {0 0 0} 0
29 7 18 {0 0 0} 0
30 37 54 {0 0 0} 0
31 28 29 {0 0 0} 0
32 57 56 {0 0 0} 0
33 18 56 {0 0 0} 0
34 28 58 {0 0 -1} 0
35 8 42 {0 0 0} 0
36 38 39 {0 0 0} 0
37 67 66 {0 0 0} 0
38 59 66 {0 0 0} 0
39 3 2 {0 0 0} 0
40 57 55 {0 0 0} 0
41 0 19 {0 0 -1} 0
42 27 61 {0 0 0} 0
43 63 25 {0 0 0} 0
44 48 49 {0 0 0} 0
45 54 20 {0 0 0} 0
46 33 68 {0 0 0} 0
47 39 44 {0 0 0} 0
48 62 57 {0 0 0} 0
49 25 68 {0 0 1} 0
50 6 8 {1 0 0} 0
51 53 52 {0 0 0} 0
52 45 52 {0 0 0} 0
53 45 7 {0 0 0} 0
54 72 11 {0 0 0} 0
55 50 7 {0 0 0} 0
56 72 67 {0 0 0} 0
57 34 35 {0 0 0} 0
58 41 48 {0 0 0} 0
59 10 11 {0 0 0} 0
60 8 5 {0 0 0} 0
61 1 39 {0 0 0} 0
62 61 32 {0 0 1} 0
63 14 51 {0 0 0} 0
64 50 15 {0 0 0} 0
65 20 21 {0 0 0} 0
66 63 61 {0 0 0} 0
67 55 42 {0 0 1} 0
68 38 36 {0 0 0} 0
69 30 31 {0 0 0} 0
70 26 24 {-1 0 0} 0
71 64 65 {0 0 0} 0
72 9 43 {0 0 0} 0
73 76 67 {0 0 0} 0
74 1 18 {0 0 0} 0
75 8 3 {0 0 0} 0
76 7 9 {1 0 0} 0
77 55 21 {0 0 0} 0
78 19 6 {0 0 1} 0
79 44 42 {0 0 0} 0
80 36 2 {0 0 0} 0
81 56 63 {0 0 0} 0
82 70 71 {0 0 0} 0
83 16 9 {0 0 0} 0
84 2 9 {0 0 0} 0
85 69 32 {0 0 0} 0
86 39 37 {0 0 0} 0
87 22 64 {0 0 1} 0
88 27 34 {0 0 0} 0
89 20 18 {-1 0 0} 0
90 55 36 {0 0 1} 0
91 43 14 {0 0 0} 0
92 46 4 {0 0 0} 0
93 23 30 {0 0 0} 0
94 60 37 {0 0 0} 0
95 12 5 {0 0 0} 0
96 67 74 {0 0 0} 0
@end
@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