iterations/neb0_image08_iter68.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 {} {0.849480722477 0.307656001177 0.0629778732929} Si1 1 0.0 1
14 {} {0.849745053637 0.385213744077 0.444678189083} Si2 2 0.0 1
14 {} {0.0995678290226 0.307449289226 0.193059746622} Si3 3 0.0 1
14 {} {0.0999454684317 0.383509633921 0.318663123136} Si4 4 0.0 1
14 {} {0.860447649241 0.541696552175 0.439041793759} Si5 5 0.0 1
14 {} {0.106204870242 0.538443557374 0.306194258643} Si6 6 0.0 1
14 {} {0.851820189062 0.458632009706 0.0654999695756} Si7 7 0.0 1
14 {} {0.845565531378 0.229687689977 0.442258450873} Si8 8 0.0 1
14 {} {0.100912637066 0.458811448481 0.19455790324} Si9 9 0.0 1
14 {} {0.0954917072385 0.228950175957 0.313860700299} Si10 10 0.0 1
8 {} {0.363240272426 0.595347498832 0.518084367707} O1 11 0.0 1
14 {} {0.354485159819 0.66239155628 0.516361743351} Si11 12 0.0 1
8 {} {0.111603217759 0.589707043414 0.208997937146} O2 13 0.0 1
1 {} {0.0109224485014 0.593600881685 0.149280663397} H1 14 0.0 1
8 {} {0.334631112146 0.178577817863 0.540797250862} O3 15 0.0 1
1 {} {0.933569680483 0.175048706904 0.60117874543} H2 16 0.0 1
8 {} {0.0843952386344 0.177258664014 0.216001223392} O4 17 0.0 1
1 {} {0.183331671598 0.173673771255 0.155797206041} H3 18 0.0 1
14 {} {0.849687594242 0.307954174245 0.565016883983} Si12 19 0.0 1
14 {} {0.850550507844 0.384142008601 0.938372962204} Si13 20 0.0 1
14 {} {0.0999639115543 0.309238011113 0.69401916431} Si14 21 0.0 1
14 {} {0.100404796602 0.387815290451 0.811759848878} Si15 22 0.0 1
14 {} {0.850512335631 0.537565490638 0.951041450705} Si16 23 0.0 1
14 {} {0.102626708253 0.543169284789 0.823660852849} Si17 24 0.0 1
14 {} {0.850833064219 0.464097524441 0.56184499461} Si18 25 0.0 1
14 {} {0.84567424668 0.228965913602 0.942668449315} Si19 26 0.0 1
14 {} {0.100444810529 0.466854009898 0.692175486648} Si20 27 0.0 1
14 {} {0.0959098937577 0.230202878195 0.814731042602} Si21 28 0.0 1
8 {} {0.364301489006 0.588735096807 0.0477829521884} O5 29 0.0 1
1 {} {0.263157977241 0.594301535259 0.106330789073} H4 30 0.0 1
8 {} {0.128811801425 0.603009654363 0.776286428345} O6 31 0.0 1
1 {} {0.0907468257754 0.623444055028 0.702718854091} H5 32 0.0 1
8 {} {0.334443688484 0.177381000168 0.0410887479113} O7 33 0.0 1
1 {} {0.933545537839 0.173777340682 0.101016845222} H6 34 0.0 1
8 {} {0.0846389351915 0.179494488424 0.714138770892} O8 35 0.0 1
1 {} {0.184130951882 0.175727195261 0.654311869858} H7 36 0.0 1
14 {} {0.349196636751 0.307490623836 0.0628399115132} Si22 37 0.0 1
14 {} {0.349568390495 0.386233060119 0.444929077952} Si23 38 0.0 1
14 {} {0.599057853726 0.307814172286 0.193091980245} Si24 39 0.0 1
14 {} {0.599582437158 0.38392403133 0.318747555809} Si25 40 0.0 1
14 {} {0.358073099666 0.542564834855 0.435298139204} Si26 41 0.0 1
14 {} {0.610721762708 0.539249321082 0.307358365379} Si27 42 0.0 1
14 {} {0.352031839592 0.458151590597 0.0679691856133} Si28 43 0.0 1
14 {} {0.345438549418 0.229965132797 0.442103734764} Si29 44 0.0 1
14 {} {0.603647188192 0.459293821696 0.194617393405} Si30 45 0.0 1
14 {} {0.59548900752 0.229234563137 0.313896605422} Si31 46 0.0 1
8 {} {0.870575335386 0.59120347787 0.535695532693} O9 47 0.0 1
1 {} {0.940194602071 0.623496524669 0.520004427206} H8 48 0.0 1
8 {} {0.616554805549 0.590770646191 0.210706444763} O10 49 0.0 1
1 {} {0.514005145398 0.595035808982 0.152703021899} H9 50 0.0 1
8 {} {0.834406923998 0.178281316932 0.540935007621} O11 51 0.0 1
1 {} {0.433889260233 0.174836451474 0.600740579797} H10 52 0.0 1
8 {} {0.584639931075 0.17759663689 0.215837286444} O12 53 0.0 1
1 {} {0.683631149415 0.174021690415 0.155664467239} H11 54 0.0 1
14 {} {0.349190448316 0.30855129734 0.564113392016} Si32 55 0.0 1
14 {} {0.349777860146 0.384096327027 0.939224494194} Si33 56 0.0 1
14 {} {0.598935420852 0.308436613913 0.693531562215} Si34 57 0.0 1
14 {} {0.599737294357 0.38654469159 0.812388841881} Si35 58 0.0 1
14 {} {0.351692945039 0.536505061725 0.953887881026} Si36 59 0.0 1
14 {} {0.598624446792 0.540895220226 0.821881033037} Si37 60 0.0 1
14 {} {0.350198222366 0.465273791782 0.561754027583} Si38 61 0.0 1
14 {} {0.34575444426 0.228888699888 0.942772371151} Si39 62 0.0 1
14 {} {0.600043026954 0.464894515874 0.69186271255} Si40 63 0.0 1
14 {} {0.595528958802 0.229653627429 0.814565464622} Si41 64 0.0 1
8 {} {0.860751434185 0.589838202194 0.0451271909658} O13 65 0.0 1
1 {} {0.760861808062 0.594768645394 0.105558921269} H12 66 0.0 1
8 {} {0.593376346566 0.596444694099 0.746569811757} O14 67 0.0 1
14 {} {0.587356447796 0.66192180169 0.748166481386} Si42 68 0.0 1
8 {} {0.83458321932 0.177384472051 0.0408479943658} O15 69 0.0 1
1 {} {0.433485183879 0.173878923405 0.101234778794} H13 70 0.0 1
8 {} {0.584664149241 0.178753926973 0.714499368871} O16 71 0.0 1
1 {} {0.683978543396 0.175246594782 0.654420905191} H14 72 0.0 1
7 {} {0.434369724927 0.68817087222 0.654067982649} N 73 0.0 1
1 {} {0.429772037423 0.754456192686 0.662131281007} H16 74 0.0 1
9 {} {0.781117041147 0.680632636921 0.715822383316} F4 75 0.0 1
9 {} {0.275042817133 0.681756603297 0.384989291524} F5 76 0.0 1
9 {} {0.55256925713 0.677875286182 0.888859353101} F3 77 0.0 1
9 {} {0.140000934724 0.661744464898 0.573099484772} F1 78 0.0 1
9 {} {0.43597883982 0.793197140998 0.659406323723} F2 79 0.0 1
9 {} {0.56220242456 0.673929308329 0.464071753397} 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