./iterations/neb0_image01_iter38.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847836336402 0.306661540526 0.0634400536389} Si1 1 0.0 1
14 {} {0.848046040822 0.385034463341 0.444744288025} Si2 2 0.0 1
14 {} {0.097694164862 0.306687760139 0.193187829286} Si3 3 0.0 1
14 {} {0.0979760035395 0.382926497783 0.318092578441} Si4 4 0.0 1
14 {} {0.853428341821 0.540670557239 0.434833966724} Si5 5 0.0 1
14 {} {0.103400181605 0.537182918784 0.30891336189} Si6 6 0.0 1
14 {} {0.849349623522 0.458029198863 0.0649006205674} Si7 7 0.0 1
14 {} {0.844264522762 0.228856660703 0.441954188031} Si8 8 0.0 1
14 {} {0.0991531436431 0.458192635725 0.193111083734} Si9 9 0.0 1
14 {} {0.094293043465 0.22820769878 0.314242247991} Si10 10 0.0 1
8 {} {0.363949857235 0.593363220981 0.518010866839} O1 11 0.0 1
14 {} {0.345471436065 0.657267018043 0.521063576457} Si11 12 0.0 1
8 {} {0.111428178391 0.589538274046 0.212960942912} O2 13 0.0 1
1 {} {0.0116939008047 0.593053466943 0.15263155141} H1 14 0.0 1
8 {} {0.333424756501 0.177637415047 0.541585265317} O3 15 0.0 1
1 {} {0.932665175192 0.174518800228 0.601960384319} H2 16 0.0 1
8 {} {0.0832320498937 0.176554205711 0.216018715504} O4 17 0.0 1
1 {} {0.182243424415 0.173096066547 0.155850245711} H3 18 0.0 1
14 {} {0.847742051837 0.307310080041 0.564257592545} Si12 19 0.0 1
14 {} {0.849065916042 0.38302736433 0.938964792017} Si13 20 0.0 1
14 {} {0.0978420380235 0.307385437646 0.693077402449} Si14 21 0.0 1
14 {} {0.0989382693011 0.38529611785 0.812099725923} Si15 22 0.0 1
14 {} {0.849489379303 0.536844019203 0.948666482054} Si16 23 0.0 1
14 {} {0.0984396594908 0.540591087249 0.822583682744} Si17 24 0.0 1
14 {} {0.849745244965 0.463894975356 0.56306035546} Si18 25 0.0 1
14 {} {0.84421103969 0.228109890101 0.942717657662} Si19 26 0.0 1
14 {} {0.0986493006708 0.464120715152 0.693316236133} Si20 27 0.0 1
14 {} {0.094226285442 0.228868443576 0.8150075103} Si21 28 0.0 1
8 {} {0.360946387874 0.58857921154 0.0460953655052} O5 29 0.0 1
1 {} {0.261323957994 0.593139149655 0.106036715972} H4 30 0.0 1
8 {} {0.112611071081 0.596404730707 0.742078078266} O6 31 0.0 1
1 {} {0.0158357270206 0.621462590671 0.74020549094} H5 32 0.0 1
8 {} {0.333187285727 0.176435869982 0.0410947077737} O7 33 0.0 1
1 {} {0.93233976461 0.173159669094 0.101380359013} H6 34 0.0 1
8 {} {0.0834234944959 0.177862280356 0.714965008697} O8 35 0.0 1
1 {} {0.182766028137 0.174533806782 0.654873041487} H7 36 0.0 1
14 {} {0.347637121359 0.306614329366 0.0634595154281} Si22 37 0.0 1
14 {} {0.348355812365 0.384898041682 0.444440731535} Si23 38 0.0 1
14 {} {0.597739268424 0.306555398334 0.19298122458} Si24 39 0.0 1
14 {} {0.598437308441 0.382768994731 0.317781137698} Si25 40 0.0 1
14 {} {0.355622548095 0.539031245359 0.433066936525} Si26 41 0.0 1
14 {} {0.605186900072 0.536916496657 0.307342894157} Si27 42 0.0 1
14 {} {0.348722013578 0.457873499185 0.0655620551587} Si28 43 0.0 1
14 {} {0.344418746548 0.228769173711 0.441908593558} Si29 44 0.0 1
14 {} {0.59962092177 0.457939356668 0.192426208717} Si30 45 0.0 1
14 {} {0.594355720682 0.228099042084 0.314042484822} Si31 46 0.0 1
8 {} {0.842771835831 0.595754233486 0.517402429558} O9 47 0.0 1
1 {} {0.939857840882 0.620849216848 0.518293640177} H8 48 0.0 1
8 {} {0.613575085435 0.588817146651 0.210528300867} O10 49 0.0 1
1 {} {0.512443554939 0.592829569016 0.151427380771} H9 50 0.0 1
8 {} {0.833374614395 0.177782557169 0.541781837332} O11 51 0.0 1
1 {} {0.432638124503 0.174366548484 0.60180353356} H10 52 0.0 1
8 {} {0.583402146047 0.176410626291 0.215911475775} O12 53 0.0 1
1 {} {0.682333186244 0.17300599377 0.15565236507} H11 54 0.0 1
14 {} {0.347922856812 0.307217698575 0.564254963253} Si32 55 0.0 1
14 {} {0.348462841642 0.38301983574 0.939224909041} Si33 56 0.0 1
14 {} {0.597843109626 0.307400090734 0.693274500741} Si34 57 0.0 1
14 {} {0.598741869877 0.38522388536 0.812627894023} Si35 58 0.0 1
14 {} {0.347167095145 0.536540620441 0.94996719156} Si36 59 0.0 1
14 {} {0.596611011458 0.538913398577 0.82459495436} Si37 60 0.0 1
14 {} {0.349078604502 0.46346956984 0.563838611415} Si38 61 0.0 1
14 {} {0.344068752699 0.228060875694 0.942804632597} Si39 62 0.0 1
14 {} {0.59958602279 0.463647955435 0.692708460402} Si40 63 0.0 1
14 {} {0.594129990828 0.228861590224 0.815139492707} Si41 64 0.0 1
8 {} {0.86193553384 0.589164034731 0.0444059413794} O13 65 0.0 1
1 {} {0.761964812309 0.593202598333 0.104716590905} H12 66 0.0 1
8 {} {0.591548992282 0.594005691695 0.742733992849} O14 67 0.0 1
14 {} {0.604382271509 0.658009055941 0.741026910903} Si42 68 0.0 1
8 {} {0.833429895472 0.176507593488 0.0410705516149} O15 69 0.0 1
1 {} {0.432218481222 0.173015880826 0.101269453763} H13 70 0.0 1
8 {} {0.583355275408 0.177884153404 0.715027656627} O16 71 0.0 1
1 {} {0.682710806859 0.174608045994 0.654915770538} H14 72 0.0 1
7 {} {0.469285428825 0.684074498638 0.63377090067} N 73 0.0 1
1 {} {0.458173761161 0.724837937581 0.640071984665} H16 74 0.0 1
9 {} {0.807765389432 0.67222162548 0.721546037772} F4 75 0.0 1
9 {} {0.391237107871 0.680071188027 0.387717758039} F5 76 0.0 1
9 {} {0.562061624983 0.681125782461 0.874770086787} F3 77 0.0 1
9 {} {0.140316313276 0.670691775668 0.537250164748} F1 78 0.0 1
9 {} {0.423117493165 0.793416252613 0.666561862967} F2 79 0.0 1
9 {} {0.578101494022 0.795457366076 0.565165330896} 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
45 38 0 0
21 19 0 0
58 42 0 0
3 1 0 0
73 72 0 0
27 20 0 0
22 6 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 0
77 11 0 0
61 36 0 0
2 0 0 0
38 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
79 78 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 0
36 2 0 0
63 56 0 0
44 41 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 45 38 {0 0 0} 0
2 19 21 {1 0 0} 0
3 42 58 {0 0 -1} 0
4 3 1 {-1 0 0} 0
5 72 73 {0 0 0} 0
6 20 27 {0 0 0} 0
7 22 6 {0 0 1} 0
8 56 54 {0 0 0} 0
9 3 37 {0 0 0} 0
10 26 60 {0 0 0} 0
11 62 24 {0 0 0} 0
12 17 16 {0 0 0} 0
13 54 43 {0 0 0} 0
14 43 45 {0 0 0} 0
15 25 27 {1 0 0} 0
16 26 21 {0 0 0} 0
17 40 10 {0 0 0} 0
18 44 6 {0 0 0} 0
19 11 77 {0 0 0} 0
20 61 36 {0 0 1} 0
21 0 2 {1 0 0} 0
22 0 38 {0 0 0} 0
23 57 19 {0 0 0} 0
24 13 12 {0 0 0} 0
25 25 0 {0 0 1} 0
26 47 46 {0 0 0} 0
27 75 11 {0 0 0} 0
28 62 60 {0 0 0} 0
29 1 24 {0 0 0} 0
30 7 18 {0 0 0} 0
31 37 54 {0 0 0} 0
32 28 29 {0 0 0} 0
33 57 56 {0 0 0} 0
34 18 56 {0 0 0} 0
35 28 58 {0 0 -1} 0
36 8 42 {0 0 0} 0
37 38 39 {0 0 0} 0
38 67 66 {0 0 0} 0
39 59 66 {0 0 0} 0
40 3 2 {0 0 0} 0
41 57 55 {0 0 0} 0
42 0 19 {0 0 -1} 0
43 27 61 {0 0 0} 0
44 63 25 {0 0 0} 0
45 48 49 {0 0 0} 0
46 54 20 {0 0 0} 0
47 68 33 {0 0 0} 0
48 39 44 {0 0 0} 0
49 62 57 {0 0 0} 0
50 25 68 {0 0 1} 0
51 6 8 {1 0 0} 0
52 53 52 {0 0 0} 0
53 45 52 {0 0 0} 0
54 45 7 {0 0 0} 0
55 72 11 {0 0 0} 0
56 50 7 {0 0 0} 0
57 72 67 {0 0 0} 0
58 34 35 {0 0 0} 0
59 41 48 {0 0 0} 0
60 10 11 {0 0 0} 0
61 8 5 {0 0 0} 0
62 1 39 {0 0 0} 0
63 61 32 {0 0 1} 0
64 14 51 {0 0 0} 0
65 50 15 {0 0 0} 0
66 20 21 {0 0 0} 0
67 78 79 {0 0 0} 0
68 63 61 {0 0 0} 0
69 55 42 {0 0 1} 0
70 38 36 {0 0 0} 0
71 30 31 {0 0 0} 0
72 26 24 {-1 0 0} 0
73 64 65 {0 0 0} 0
74 9 43 {0 0 0} 0
75 76 67 {0 0 0} 0
76 1 18 {0 0 0} 0
77 8 3 {0 0 0} 0
78 7 9 {1 0 0} 0
79 55 21 {0 0 0} 0
80 19 6 {0 0 1} 0
81 44 42 {0 0 0} 0
82 36 2 {0 0 0} 0
83 56 63 {0 0 0} 0
84 41 44 {0 0 0} 0
85 70 71 {0 0 0} 0
86 16 9 {0 0 0} 0
87 2 9 {0 0 0} 0
88 69 32 {0 0 0} 0
89 39 37 {0 0 0} 0
90 22 64 {0 0 1} 0
91 27 34 {0 0 0} 0
92 20 18 {-1 0 0} 0
93 55 36 {0 0 1} 0
94 43 14 {0 0 0} 0
95 46 4 {0 0 0} 0
96 23 30 {0 0 0} 0
97 60 37 {0 0 0} 0
98 12 5 {0 0 0} 0
99 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