iterations/neb0_image09_iter45.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849599966854 0.307940585512 0.0625891061504} Si1 1 0.0 1
14 {} {0.850230355081 0.385260325512 0.444353120962} Si2 2 0.0 1
14 {} {0.0995315487504 0.30764060333 0.192570439089} Si3 3 0.0 1
14 {} {0.0997057697187 0.383585404587 0.317826842841} Si4 4 0.0 1
14 {} {0.860095716413 0.542770268695 0.439683033598} Si5 5 0.0 1
14 {} {0.104352703307 0.53793348644 0.305236132953} Si6 6 0.0 1
14 {} {0.848358181544 0.458934201585 0.0663124382051} Si7 7 0.0 1
14 {} {0.845894815544 0.229973297059 0.442241639532} Si8 8 0.0 1
14 {} {0.0996292043509 0.458719253817 0.192742185862} Si9 9 0.0 1
14 {} {0.0956394900394 0.229194450629 0.313639569836} Si10 10 0.0 1
8 {} {0.337634874096 0.592155971704 0.523886993667} O1 11 0.0 1
14 {} {0.351656817545 0.659270269305 0.517846124818} Si11 12 0.0 1
8 {} {0.112939465241 0.589473834489 0.208381079056} O2 13 0.0 1
1 {} {0.0126638755475 0.594328725051 0.149034307925} H1 14 0.0 1
8 {} {0.334899793871 0.178170665078 0.540371355429} O3 15 0.0 1
1 {} {0.933754395999 0.175301839124 0.600993957557} H2 16 0.0 1
8 {} {0.0846028966491 0.177460925346 0.215908106173} O4 17 0.0 1
1 {} {0.183571630079 0.173891274834 0.155803092873} H3 18 0.0 1
14 {} {0.850095555674 0.308197518859 0.56518586248} Si12 19 0.0 1
14 {} {0.849610192091 0.384567752766 0.938820976597} Si13 20 0.0 1
14 {} {0.0999007561445 0.309576310295 0.694619408106} Si14 21 0.0 1
14 {} {0.100670304565 0.388267248936 0.812966650405} Si15 22 0.0 1
14 {} {0.85227290265 0.537592277806 0.951080647927} Si16 23 0.0 1
14 {} {0.103403855454 0.543448112803 0.820605746175} Si17 24 0.0 1
14 {} {0.851190433165 0.464282823338 0.560487905508} Si18 25 0.0 1
14 {} {0.845962342234 0.229283394824 0.942575474912} Si19 26 0.0 1
14 {} {0.101291304066 0.466807654184 0.690487430549} Si20 27 0.0 1
14 {} {0.0961654020515 0.2304706875 0.81496417511} Si21 28 0.0 1
8 {} {0.364043003848 0.589353811257 0.046854274699} O5 29 0.0 1
1 {} {0.263661963379 0.5941604539 0.106757544729} H4 30 0.0 1
8 {} {0.10960891973 0.604580427349 0.780009940877} O6 31 0.0 1
1 {} {0.110557989408 0.625739677161 0.703310620897} H5 32 0.0 1
8 {} {0.33487373004 0.177779712024 0.0410750427657} O7 33 0.0 1
1 {} {0.933870947968 0.174079313785 0.100972860642} H6 34 0.0 1
8 {} {0.0849755480369 0.179954649851 0.7138536409} O8 35 0.0 1
1 {} {0.184512781231 0.176043628523 0.654167267131} H7 36 0.0 1
14 {} {0.349552160115 0.307977535381 0.0626805108976} Si22 37 0.0 1
14 {} {0.350007118233 0.385368104695 0.443897586368} Si23 38 0.0 1
14 {} {0.599604207138 0.308115293192 0.192480540121} Si24 39 0.0 1
14 {} {0.60052692476 0.383998833285 0.318299327117} Si25 40 0.0 1
14 {} {0.353084190876 0.541121648693 0.434469039298} Si26 41 0.0 1
14 {} {0.60789506933 0.541573175206 0.310986039992} Si27 42 0.0 1
14 {} {0.353544023279 0.45883876039 0.0687642214143} Si28 43 0.0 1
14 {} {0.345535327164 0.229724512586 0.44207684908} Si29 44 0.0 1
14 {} {0.602624295178 0.460755224297 0.198581988887} Si30 45 0.0 1
14 {} {0.595815226999 0.22969641017 0.313870654502} Si31 46 0.0 1
8 {} {0.875039517089 0.590861867922 0.539450576101} O9 47 0.0 1
1 {} {0.950463617732 0.622328129519 0.531522399643} H8 48 0.0 1
8 {} {0.616685447416 0.591387504173 0.210006863376} O10 49 0.0 1
1 {} {0.514877724496 0.595594054046 0.151793216041} H9 50 0.0 1
8 {} {0.834638000765 0.178527011235 0.540768664833} O11 51 0.0 1
1 {} {0.433918786 0.174722640883 0.600564111756} H10 52 0.0 1
8 {} {0.585031301267 0.178062377462 0.215844809478} O12 53 0.0 1
1 {} {0.683995057889 0.174425473114 0.155747800761} H11 54 0.0 1
14 {} {0.349118368627 0.308090334453 0.564649230737} Si32 55 0.0 1
14 {} {0.35093861083 0.384808669251 0.93971597714} Si33 56 0.0 1
14 {} {0.599384889943 0.308719484983 0.693573716234} Si34 57 0.0 1
14 {} {0.600044364947 0.386801498301 0.812353568178} Si35 58 0.0 1
14 {} {0.353758382012 0.53710167745 0.953417998619} Si36 59 0.0 1
14 {} {0.600870362901 0.541683250023 0.818813520029} Si37 60 0.0 1
14 {} {0.351484945421 0.464426495594 0.560232333182} Si38 61 0.0 1
14 {} {0.346227796595 0.22927457956 0.942706985948} Si39 62 0.0 1
14 {} {0.601224045928 0.465044096412 0.690876057591} Si40 63 0.0 1
14 {} {0.595996581855 0.229981804891 0.814605784779} Si41 64 0.0 1
8 {} {0.861277206374 0.59006179238 0.0442410941726} O13 65 0.0 1
1 {} {0.762497829645 0.59466296789 0.105642873795} H12 66 0.0 1
8 {} {0.595129887627 0.597280115517 0.74420294213} O14 67 0.0 1
14 {} {0.588116768158 0.662878418272 0.745132876255} Si42 68 0.0 1
8 {} {0.834887942401 0.17777940083 0.0409063369983} O15 69 0.0 1
1 {} {0.433833336101 0.174244442656 0.101207545802} H13 70 0.0 1
8 {} {0.584808800266 0.179186809111 0.714289264068} O16 71 0.0 1
1 {} {0.684102013956 0.175597372753 0.654293594983} H14 72 0.0 1
7 {} {0.443208991772 0.689209221137 0.646116353095} N 73 0.0 1
1 {} {0.438159266463 0.753332554281 0.653238442941} H16 74 0.0 1
9 {} {0.784520337102 0.680638160869 0.719452049672} F4 75 0.0 1
9 {} {0.265814785721 0.682842700122 0.391885622275} F5 76 0.0 1
9 {} {0.546042320948 0.679243836103 0.884610876422} F3 77 0.0 1
9 {} {0.141097603507 0.661962512775 0.585737978583} F1 78 0.0 1
9 {} {0.436682207753 0.79089991699 0.659500902824} F2 79 0.0 1
9 {} {0.552547608523 0.659412788551 0.452827260479} 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