iterations/neb0_image06_iter60.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849336201769 0.307798951316 0.0632083506639} Si1 1 0.0 1
14 {} {0.849741205492 0.385189284353 0.444603366887} Si2 2 0.0 1
14 {} {0.0993863841854 0.307651188871 0.192796066085} Si3 3 0.0 1
14 {} {0.0993505035538 0.383663031629 0.318483310339} Si4 4 0.0 1
14 {} {0.856465355321 0.539717388869 0.437211228934} Si5 5 0.0 1
14 {} {0.101537161155 0.537105286747 0.306951837861} Si6 6 0.0 1
14 {} {0.851332874255 0.459206164266 0.0639928756131} Si7 7 0.0 1
14 {} {0.845419286439 0.229852771172 0.442112423976} Si8 8 0.0 1
14 {} {0.0992058604487 0.458532870654 0.192401831947} Si9 9 0.0 1
14 {} {0.0953214639865 0.229176364907 0.314115637415} Si10 10 0.0 1
8 {} {0.347501302109 0.593171924015 0.515931144912} O1 11 0.0 1
14 {} {0.319818257233 0.655819344404 0.522262597174} Si11 12 0.0 1
8 {} {0.110403948706 0.590159252787 0.212417142816} O2 13 0.0 1
1 {} {0.0116171429995 0.593192371419 0.150794872619} H1 14 0.0 1
8 {} {0.334776516076 0.178381184917 0.54060683661} O3 15 0.0 1
1 {} {0.933583855512 0.175306533925 0.601356832774} H2 16 0.0 1
8 {} {0.0844307881096 0.177297050446 0.21624800322} O4 17 0.0 1
1 {} {0.18324363583 0.173927384392 0.155794864636} H3 18 0.0 1
14 {} {0.849642679091 0.308053150666 0.565204155613} Si12 19 0.0 1
14 {} {0.850288654539 0.384268088562 0.938352846884} Si13 20 0.0 1
14 {} {0.0997546834866 0.309317680658 0.693984440089} Si14 21 0.0 1
14 {} {0.100138549572 0.387701965371 0.811965659274} Si15 22 0.0 1
14 {} {0.852325881614 0.538440029006 0.947501801239} Si16 23 0.0 1
14 {} {0.107299344204 0.541667003902 0.828626047953} Si17 24 0.0 1
14 {} {0.851160043797 0.463348652216 0.563752367592} Si18 25 0.0 1
14 {} {0.845482189625 0.229120947673 0.942475172664} Si19 26 0.0 1
14 {} {0.09983641053 0.466522871246 0.69352468458} Si20 27 0.0 1
14 {} {0.095711937703 0.230301583473 0.814913634367} Si21 28 0.0 1
8 {} {0.365393807877 0.589142700137 0.0474702811047} O5 29 0.0 1
1 {} {0.263924593044 0.59394909297 0.105846870268} H4 30 0.0 1
8 {} {0.142443179813 0.600725314853 0.762561947052} O6 31 0.0 1
1 {} {0.0437581828572 0.618544480775 0.725184969052} H5 32 0.0 1
8 {} {0.334552146154 0.1773688199 0.0408788485889} O7 33 0.0 1
1 {} {0.933487395486 0.174034297978 0.101109496915} H6 34 0.0 1
8 {} {0.0847830532707 0.179341427104 0.71451314429} O8 35 0.0 1
1 {} {0.184085800429 0.175861310084 0.654341933268} H7 36 0.0 1
14 {} {0.349183290617 0.307654509711 0.0631617147794} Si22 37 0.0 1
14 {} {0.349262479549 0.385662303158 0.444352010732} Si23 38 0.0 1
14 {} {0.599117344704 0.307992576044 0.19297801} Si24 39 0.0 1
14 {} {0.599945281915 0.384170867989 0.318627966624} Si25 40 0.0 1
14 {} {0.354219636672 0.537962675386 0.430299147521} Si26 41 0.0 1
14 {} {0.609392419485 0.538093642546 0.308370084906} Si27 42 0.0 1
14 {} {0.351954144777 0.457831327811 0.0690577133533} Si28 43 0.0 1
14 {} {0.345272229735 0.229966611296 0.441969970494} Si29 44 0.0 1
14 {} {0.603914084692 0.45908155857 0.19259491841} Si30 45 0.0 1
14 {} {0.59534471835 0.229393199237 0.314213869017} Si31 46 0.0 1
8 {} {0.858299470295 0.591530942888 0.533594886973} O9 47 0.0 1
1 {} {0.932207740605 0.621810077665 0.514612780333} H8 48 0.0 1
8 {} {0.613593351482 0.591187150175 0.214013210604} O10 49 0.0 1
1 {} {0.513280687551 0.593780945156 0.153026111034} H9 50 0.0 1
8 {} {0.834549941183 0.178301087854 0.54085113292} O11 51 0.0 1
1 {} {0.433835804479 0.175038628614 0.600950017306} H10 52 0.0 1
8 {} {0.584743484264 0.177599410806 0.216098412065} O12 53 0.0 1
1 {} {0.683607730426 0.174273758352 0.155646788558} H11 54 0.0 1
14 {} {0.348918587749 0.308385884053 0.56436244344} Si32 55 0.0 1
14 {} {0.349406575038 0.384140876927 0.939259267199} Si33 56 0.0 1
14 {} {0.598849160982 0.308451472427 0.693165279476} Si34 57 0.0 1
14 {} {0.599330456956 0.386222365872 0.812753425229} Si35 58 0.0 1
14 {} {0.354115503182 0.535954662079 0.953867730492} Si36 59 0.0 1
14 {} {0.599444942637 0.539558734293 0.82365543765} Si37 60 0.0 1
14 {} {0.348840392783 0.463153005617 0.564437460956} Si38 61 0.0 1
14 {} {0.345556347488 0.229077003591 0.942633035884} Si39 62 0.0 1
14 {} {0.599961344006 0.464097899815 0.691491061532} Si40 63 0.0 1
14 {} {0.595364107578 0.229819167535 0.814788967417} Si41 64 0.0 1
8 {} {0.859873252108 0.590642852945 0.0442816926458} O13 65 0.0 1
1 {} {0.760826637699 0.594275658119 0.105524857035} H12 66 0.0 1
8 {} {0.592290111905 0.59533751635 0.742775266518} O14 67 0.0 1
14 {} {0.59941859813 0.658969514374 0.738144695687} Si42 68 0.0 1
8 {} {0.834611905779 0.177382477867 0.0406861962926} O15 69 0.0 1
1 {} {0.433410842247 0.174102150614 0.101338556887} H13 70 0.0 1
8 {} {0.58473534432 0.178724768744 0.714800549798} O16 71 0.0 1
1 {} {0.68391371797 0.175488075351 0.654425191315} H14 72 0.0 1
7 {} {0.47980486318 0.686023545771 0.613739356158} N 73 0.0 1
1 {} {0.428525143379 0.755675265829 0.657737142505} H16 74 0.0 1
9 {} {0.792860675478 0.679035997443 0.716016181042} F4 75 0.0 1
9 {} {0.319946014519 0.682476763289 0.390225851655} F5 76 0.0 1
9 {} {0.528319284047 0.68420766676 0.861630527461} F3 77 0.0 1
9 {} {0.128668763138 0.668779339477 0.574164916733} F1 78 0.0 1
9 {} {0.426318524067 0.794113919068 0.668806045444} F2 79 0.0 1
9 {} {0.61446749999 0.696148648548 0.521623873011} 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
78 73 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
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 0
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 45 38 {0 0 0} 0
2 19 21 {1 0 0} 0
3 73 78 {0 0 0} 0
4 42 58 {0 0 -1} 0
5 3 1 {-1 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 38 {0 0 0} 0
22 0 2 {1 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 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 70 71 {0 0 0} 0
84 16 9 {0 0 0} 0
85 2 9 {0 0 0} 0
86 69 32 {0 0 0} 0
87 39 37 {0 0 0} 0
88 22 64 {0 0 1} 0
89 27 34 {0 0 0} 0
90 20 18 {-1 0 0} 0
91 55 36 {0 0 1} 0
92 43 14 {0 0 0} 0
93 46 4 {0 0 0} 0
94 23 30 {0 0 0} 0
95 60 37 {0 0 0} 0
96 12 5 {0 0 0} 0
97 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