./iterations/neb0_image02_iter51.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848223572115 0.306926962169 0.0632157505367} Si1 1 0.0 1
14 {} {0.848518957842 0.385155370228 0.444827014515} Si2 2 0.0 1
14 {} {0.0980867022453 0.306876487728 0.193056404368} Si3 3 0.0 1
14 {} {0.0983104519518 0.383143450438 0.317896300779} Si4 4 0.0 1
14 {} {0.854684069552 0.540924787851 0.435597134647} Si5 5 0.0 1
14 {} {0.103114359629 0.537329122726 0.308156439695} Si6 6 0.0 1
14 {} {0.849994960695 0.458510994907 0.0647656687058} Si7 7 0.0 1
14 {} {0.844678163013 0.229111271973 0.442048732182} Si8 8 0.0 1
14 {} {0.0994402107716 0.458407034318 0.193065627883} Si9 9 0.0 1
14 {} {0.0946195297737 0.228395977291 0.314154990119} Si10 10 0.0 1
8 {} {0.35805353811 0.592439796847 0.51957673925} O1 11 0.0 1
14 {} {0.33762467908 0.656372532335 0.525087558468} Si11 12 0.0 1
8 {} {0.111528466877 0.589696428856 0.212400279087} O2 13 0.0 1
1 {} {0.0117776868381 0.593162624162 0.15198794316} H1 14 0.0 1
8 {} {0.333834772142 0.177745351261 0.541319170628} O3 15 0.0 1
1 {} {0.932971965911 0.174687164701 0.601763652441} H2 16 0.0 1
8 {} {0.0835872270362 0.176714850593 0.216014717325} O4 17 0.0 1
1 {} {0.182578564137 0.173276287095 0.155826674747} H3 18 0.0 1
14 {} {0.848462501775 0.307533453366 0.564466143473} Si12 19 0.0 1
14 {} {0.849159530062 0.383463427546 0.939063666772} Si13 20 0.0 1
14 {} {0.0985443128318 0.307871283898 0.693510751137} Si14 21 0.0 1
14 {} {0.0992957254854 0.385986306169 0.81216807545} Si15 22 0.0 1
14 {} {0.850255484256 0.537249732913 0.948660887189} Si16 23 0.0 1
14 {} {0.100103690646 0.541170349683 0.823240496877} Si17 24 0.0 1
14 {} {0.850078621422 0.464031238524 0.562842527375} Si18 25 0.0 1
14 {} {0.844726022619 0.22833875158 0.94263845586} Si19 26 0.0 1
14 {} {0.0988666247906 0.46483883438 0.693227901257} Si20 27 0.0 1
14 {} {0.0947954557306 0.229159891201 0.814987733704} Si21 28 0.0 1
8 {} {0.3619117279 0.588726915067 0.0463837071079} O5 29 0.0 1
1 {} {0.261991537534 0.593380704569 0.106083732084} H4 30 0.0 1
8 {} {0.12106669765 0.597778233112 0.747714002855} O6 31 0.0 1
1 {} {0.0229547728298 0.622071707001 0.737728253164} H5 32 0.0 1
8 {} {0.333677004235 0.176708208564 0.0410535551723} O7 33 0.0 1
1 {} {0.932733006145 0.173362131335 0.101294270812} H6 34 0.0 1
8 {} {0.0838627459058 0.178226959762 0.714760487637} O8 35 0.0 1
1 {} {0.183212671103 0.174829052746 0.654690247961} H7 36 0.0 1
14 {} {0.348042106366 0.306891714622 0.0632497978685} Si22 37 0.0 1
14 {} {0.348498231728 0.385117773174 0.444630535198} Si23 38 0.0 1
14 {} {0.598119920444 0.306853398206 0.192892507268} Si24 39 0.0 1
14 {} {0.598723678978 0.383097978746 0.317773199724} Si25 40 0.0 1
14 {} {0.354897842758 0.538831820342 0.432454903653} Si26 41 0.0 1
14 {} {0.606171830121 0.537636186091 0.307961640987} Si27 42 0.0 1
14 {} {0.349638525869 0.458149385477 0.0661634000823} Si28 43 0.0 1
14 {} {0.344721379439 0.228993879015 0.44197258537} Si29 44 0.0 1
14 {} {0.600627491396 0.458552535577 0.193143520644} Si30 45 0.0 1
14 {} {0.59468670132 0.228431489812 0.314082087498} Si31 46 0.0 1
8 {} {0.848106196463 0.594873732125 0.522118286689} O9 47 0.0 1
1 {} {0.941731514332 0.621178412477 0.519440243473} H8 48 0.0 1
8 {} {0.613896713594 0.589536045821 0.211226637244} O10 49 0.0 1
1 {} {0.512830712804 0.593316717751 0.151888002067} H9 50 0.0 1
8 {} {0.833703347778 0.177937791984 0.541579983099} O11 51 0.0 1
1 {} {0.433008530232 0.174461827801 0.601548270879} H10 52 0.0 1
8 {} {0.583787217698 0.176745555294 0.215962206217} O12 53 0.0 1
1 {} {0.682725288772 0.173333702128 0.155722270381} H11 54 0.0 1
14 {} {0.348375043803 0.307471824797 0.5642708115} Si32 55 0.0 1
14 {} {0.349023676251 0.383444155534 0.939406055529} Si33 56 0.0 1
14 {} {0.598359939866 0.30771706752 0.693411223008} Si34 57 0.0 1
14 {} {0.598996583798 0.385609403011 0.81229296734} Si35 58 0.0 1
14 {} {0.347929237996 0.536549658318 0.950790676887} Si36 59 0.0 1
14 {} {0.597109720048 0.538664356011 0.82515377333} Si37 60 0.0 1
14 {} {0.348972698448 0.463562149529 0.563570889761} Si38 61 0.0 1
14 {} {0.344703618004 0.228313174469 0.94272909448} Si39 62 0.0 1
14 {} {0.59963370408 0.463851578095 0.692181887919} Si40 63 0.0 1
14 {} {0.594693365034 0.229112077433 0.814964997959} Si41 64 0.0 1
8 {} {0.86167321831 0.589542286532 0.0444069954184} O13 65 0.0 1
1 {} {0.761902231548 0.593651033879 0.104884869951} H12 66 0.0 1
8 {} {0.593717448191 0.593693781369 0.743523204585} O14 67 0.0 1
14 {} {0.600549169716 0.657866641827 0.742843033231} Si42 68 0.0 1
8 {} {0.833810059222 0.176754660689 0.0410142093846} O15 69 0.0 1
1 {} {0.432646885051 0.17330044343 0.101275317088} H13 70 0.0 1
8 {} {0.583748969134 0.178133745373 0.71489401245} O16 71 0.0 1
1 {} {0.683076347182 0.174813636192 0.654777156783} H14 72 0.0 1
7 {} {0.460146786525 0.682928230025 0.638132210899} N 73 0.0 1
1 {} {0.454494176674 0.724056817738 0.640703095912} H16 74 0.0 1
9 {} {0.801822962102 0.673803777546 0.721206268078} F4 75 0.0 1
9 {} {0.375635808905 0.680358559204 0.391861679627} F5 76 0.0 1
9 {} {0.560664924378 0.680686315814 0.877177856526} F3 77 0.0 1
9 {} {0.131964687929 0.669076363305 0.543035599219} F1 78 0.0 1
9 {} {0.438188907754 0.792245030645 0.65604687229} F2 79 0.0 1
9 {} {0.572959213383 0.781683908913 0.540610839894} 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
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 20 27 {0 0 0} 0
6 22 6 {0 0 1} 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 2 {1 0 0} 0
21 0 38 {0 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 68 33 {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 78 79 {0 0 0} 0
67 63 61 {0 0 0} 0
68 55 42 {0 0 1} 0
69 38 36 {0 0 0} 0
70 30 31 {0 0 0} 0
71 26 24 {-1 0 0} 0
72 64 65 {0 0 0} 0
73 9 43 {0 0 0} 0
74 76 67 {0 0 0} 0
75 1 18 {0 0 0} 0
76 8 3 {0 0 0} 0
77 7 9 {1 0 0} 0
78 55 21 {0 0 0} 0
79 19 6 {0 0 1} 0
80 44 42 {0 0 0} 0
81 36 2 {0 0 0} 0
82 56 63 {0 0 0} 0
83 41 44 {0 0 0} 0
84 70 71 {0 0 0} 0
85 16 9 {0 0 0} 0
86 2 9 {0 0 0} 0
87 69 32 {0 0 0} 0
88 39 37 {0 0 0} 0
89 22 64 {0 0 1} 0
90 27 34 {0 0 0} 0
91 20 18 {-1 0 0} 0
92 55 36 {0 0 1} 0
93 43 14 {0 0 0} 0
94 46 4 {0 0 0} 0
95 23 30 {0 0 0} 0
96 60 37 {0 0 0} 0
97 12 5 {0 0 0} 0
98 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