./iterations/neb0_image08_iter2.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 {} {0.849377761183 0.307931219373 0.0623598028693} Si1 1 0.0 1
14 {} {0.850062864253 0.385353004671 0.444247782444} Si2 2 0.0 1
14 {} {0.0992960834548 0.30763866105 0.192421438962} Si3 3 0.0 1
14 {} {0.0996065690728 0.383568049809 0.317658750208} Si4 4 0.0 1
14 {} {0.859789744645 0.543006551138 0.439599223324} Si5 5 0.0 1
14 {} {0.103021666305 0.537688414587 0.304715617829} Si6 6 0.0 1
14 {} {0.846951940688 0.459111869849 0.0666090133408} Si7 7 0.0 1
14 {} {0.845770002154 0.230015119513 0.442238728588} Si8 8 0.0 1
14 {} {0.0992246219464 0.458619749697 0.191978521344} Si9 9 0.0 1
14 {} {0.095531390078 0.229234777849 0.313672305686} Si10 10 0.0 1
8 {} {0.321561133735 0.589182976509 0.530104950254} O1 11 0.0 1
14 {} {0.348633627047 0.655176982846 0.518542346142} Si11 12 0.0 1
8 {} {0.112997854319 0.589659374687 0.208763440125} O2 13 0.0 1
1 {} {0.0130160508718 0.59431352205 0.148957809354} H1 14 0.0 1
8 {} {0.334676173452 0.178059512351 0.540352276081} O3 15 0.0 1
1 {} {0.933588507097 0.175301024417 0.601032127972} H2 16 0.0 1
8 {} {0.0844206337159 0.177480126852 0.21596596772} O4 17 0.0 1
1 {} {0.18337756078 0.173938112847 0.155819195046} H3 18 0.0 1
14 {} {0.850055757525 0.308279245748 0.565014913709} Si12 19 0.0 1
14 {} {0.84945079827 0.384667801948 0.938907922192} Si13 20 0.0 1
14 {} {0.0996444580095 0.309528188244 0.69476786441} Si14 21 0.0 1
14 {} {0.100604934245 0.388170482858 0.81308846428} Si15 22 0.0 1
14 {} {0.85266269481 0.537646281075 0.950700767591} Si16 23 0.0 1
14 {} {0.103824459145 0.543035174461 0.820315835945} Si17 24 0.0 1
14 {} {0.851444922168 0.464445135181 0.56036187898} Si18 25 0.0 1
14 {} {0.845742850137 0.229252259722 0.94251852511} Si19 26 0.0 1
14 {} {0.101203889611 0.466385609035 0.690551833535} Si20 27 0.0 1
14 {} {0.0959356224059 0.230451637111 0.814931347486} Si21 28 0.0 1
8 {} {0.363277376245 0.589565347833 0.0466460664046} O5 29 0.0 1
1 {} {0.263213166621 0.594121144413 0.10703614535} H4 30 0.0 1
8 {} {0.109129589373 0.602960576978 0.77468370012} O6 31 0.0 1
1 {} {0.0982672499293 0.626121877284 0.712252787762} H5 32 0.0 1
8 {} {0.334724262463 0.177776384606 0.0410437214693} O7 33 0.0 1
1 {} {0.933672167179 0.174138118112 0.10105069789} H6 34 0.0 1
8 {} {0.0849188786663 0.179881081905 0.713959521944} O8 35 0.0 1
1 {} {0.184373244537 0.176065523151 0.654128018636} H7 36 0.0 1
14 {} {0.349461702145 0.307963361751 0.062517062385} Si22 37 0.0 1
14 {} {0.350204195743 0.384644991907 0.443506802483} Si23 38 0.0 1
14 {} {0.599517674642 0.3081651653 0.192455246042} Si24 39 0.0 1
14 {} {0.600544059533 0.384215631448 0.317789879556} Si25 40 0.0 1
14 {} {0.349665665452 0.539939201796 0.436146289767} Si26 41 0.0 1
14 {} {0.606018483754 0.542950067133 0.313510137453} Si27 42 0.0 1
14 {} {0.354043872058 0.458858102756 0.06881659316} Si28 43 0.0 1
14 {} {0.345361304295 0.229634359092 0.442131305818} Si29 44 0.0 1
14 {} {0.602037199149 0.461643734004 0.20002529108} Si30 45 0.0 1
14 {} {0.595598237057 0.229730871824 0.313889262721} Si31 46 0.0 1
8 {} {0.871273919203 0.591527663058 0.538037047643} O9 47 0.0 1
1 {} {0.95259863675 0.62143422624 0.535144835314} H8 48 0.0 1
8 {} {0.617886982923 0.590903185911 0.207824574791} O10 49 0.0 1
1 {} {0.51522752015 0.595542691281 0.150398677458} H9 50 0.0 1
8 {} {0.834428974759 0.178577149409 0.540832723438} O11 51 0.0 1
1 {} {0.433621518459 0.174726757963 0.6006639937} H10 52 0.0 1
8 {} {0.584861403672 0.178060918322 0.215906419376} O12 53 0.0 1
1 {} {0.683838173552 0.174437913942 0.155786123534} H11 54 0.0 1
14 {} {0.348917307132 0.307800404695 0.564773682294} Si32 55 0.0 1
14 {} {0.351345071284 0.384803113024 0.939524679608} Si33 56 0.0 1
14 {} {0.599345935148 0.308685816187 0.69349860481} Si34 57 0.0 1
14 {} {0.600299043761 0.386794947073 0.811908174817} Si35 58 0.0 1
14 {} {0.353831266989 0.537163592454 0.953401107589} Si36 59 0.0 1
14 {} {0.60053399386 0.541470783099 0.818906159953} Si37 60 0.0 1
14 {} {0.351180593683 0.463095081589 0.560758667593} Si38 61 0.0 1
14 {} {0.345908391292 0.229288877491 0.942701462528} Si39 62 0.0 1
14 {} {0.601353730939 0.464952300356 0.690541555097} Si40 63 0.0 1
14 {} {0.595761851001 0.23000755436 0.814668830971} Si41 64 0.0 1
8 {} {0.862030744374 0.59019368914 0.0436515404925} O13 65 0.0 1
1 {} {0.763103655139 0.594208740512 0.105683688645} H12 66 0.0 1
8 {} {0.59520148666 0.596845597303 0.742850841579} O14 67 0.0 1
14 {} {0.59318551789 0.662369642536 0.740782001424} Si42 68 0.0 1
8 {} {0.8347292644 0.177748365417 0.040884656486} O15 69 0.0 1
1 {} {0.433732205486 0.174261918829 0.101177914277} H13 70 0.0 1
8 {} {0.584607150997 0.179205063985 0.714361989295} O16 71 0.0 1
1 {} {0.683904618145 0.175698045857 0.654300015017} H14 72 0.0 1
7 {} {0.457289329362 0.687077365231 0.634010437075} N 73 0.0 1
1 {} {0.443647552233 0.74835108374 0.645489785221} H16 74 0.0 1
9 {} {0.791743489778 0.67988257266 0.72195757907} F4 75 0.0 1
9 {} {0.290147832393 0.682200049909 0.396405227548} F5 76 0.0 1
9 {} {0.542444198416 0.680270039126 0.877434736039} F3 77 0.0 1
9 {} {0.141794902125 0.663725888453 0.581350165166} F1 78 0.0 1
9 {} {0.435165767815 0.792037602537 0.663246703786} F2 79 0.0 1
9 {} {0.545597750145 0.675569261581 0.467599547985} 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