iterations/neb0_image07_iter2.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849148862056 0.307748431528 0.0625163207957} Si1 1 0.0 1
14 {} {0.849779470117 0.385305971102 0.444305305678} Si2 2 0.0 1
14 {} {0.0990520050154 0.307501902715 0.192538136282} Si3 3 0.0 1
14 {} {0.0993796538083 0.383471195821 0.31772309967} Si4 4 0.0 1
14 {} {0.858909381764 0.542670934285 0.438896443191} Si5 5 0.0 1
14 {} {0.103067310101 0.537601292865 0.305269991131} Si6 6 0.0 1
14 {} {0.847270052682 0.458933332801 0.0664081220015} Si7 7 0.0 1
14 {} {0.845529823181 0.229843771236 0.442200495326} Si8 8 0.0 1
14 {} {0.0991942106559 0.458546647406 0.192135130005} Si9 9 0.0 1
14 {} {0.0953329418982 0.229086504323 0.313761854355} Si10 10 0.0 1
8 {} {0.327203667736 0.589723197042 0.528479444431} O1 11 0.0 1
14 {} {0.348930375113 0.655437049929 0.51863418944} Si11 12 0.0 1
8 {} {0.112803793432 0.589637954677 0.209343867382} O2 13 0.0 1
1 {} {0.0128365339079 0.594138408634 0.149482100847} H1 14 0.0 1
8 {} {0.334469070299 0.177995215665 0.54053575025} O3 15 0.0 1
1 {} {0.933439598963 0.175188515579 0.601180123114} H2 16 0.0 1
8 {} {0.0842367450856 0.177348468833 0.215980706548} O4 17 0.0 1
1 {} {0.183195954217 0.17381221716 0.155828050532} H3 18 0.0 1
14 {} {0.849701908252 0.308139439095 0.564894477974} Si12 19 0.0 1
14 {} {0.849401336358 0.38442941825 0.938911852879} Si13 20 0.0 1
14 {} {0.0993589796225 0.309218219477 0.694528317555} Si14 21 0.0 1
14 {} {0.100357319486 0.387757082225 0.812939363359} Si15 22 0.0 1
14 {} {0.852261873265 0.537489518787 0.950492005649} Si16 23 0.0 1
14 {} {0.103000987813 0.542669498042 0.820568996251} Si17 24 0.0 1
14 {} {0.851195551274 0.464362865628 0.560734382488} Si18 25 0.0 1
14 {} {0.84550704432 0.229084580137 0.942559901584} Si19 26 0.0 1
14 {} {0.100851578172 0.466037493543 0.690890423854} Si20 27 0.0 1
14 {} {0.0956681944025 0.230220397059 0.814952521667} Si21 28 0.0 1
8 {} {0.362874508721 0.589426531887 0.0465497582825} O5 29 0.0 1
1 {} {0.262909389526 0.593982522932 0.10691834163} H4 30 0.0 1
8 {} {0.108946945995 0.60184466904 0.770587119993} O6 31 0.0 1
1 {} {0.0870175502438 0.625602808401 0.715638337993} H5 32 0.0 1
8 {} {0.334488067355 0.177582823465 0.0410539966133} O7 33 0.0 1
1 {} {0.933459110789 0.173993940881 0.101115083561} H6 34 0.0 1
8 {} {0.0846864066555 0.179591149194 0.714108241826} O8 35 0.0 1
1 {} {0.184123039163 0.175843156684 0.654237342309} H7 36 0.0 1
14 {} {0.349182425943 0.307768891987 0.0626532045394} Si22 37 0.0 1
14 {} {0.349950686543 0.384662003855 0.44362407852} Si23 38 0.0 1
14 {} {0.599255542932 0.307931044357 0.192529081034} Si24 39 0.0 1
14 {} {0.600247554146 0.384006080234 0.317781918845} Si25 40 0.0 1
14 {} {0.350492507087 0.539775798259 0.435708019631} Si26 41 0.0 1
14 {} {0.605912957705 0.542089174517 0.312619677138} Si27 42 0.0 1
14 {} {0.353261814979 0.458703182188 0.0683538747226} Si28 43 0.0 1
14 {} {0.345210742163 0.229504015083 0.442104481451} Si29 44 0.0 1
14 {} {0.601665733929 0.461105696897 0.198936969153} Si30 45 0.0 1
14 {} {0.595401469225 0.229486350427 0.313902461603} Si31 46 0.0 1
8 {} {0.8671611643 0.592131113732 0.534970270425} O9 47 0.0 1
1 {} {0.950688149658 0.621345214819 0.53284506791} H8 48 0.0 1
8 {} {0.617328196718 0.590572003697 0.208109719599} O10 49 0.0 1
1 {} {0.514831126062 0.5951482866 0.150506774522} H9 50 0.0 1
8 {} {0.834262451532 0.178462998989 0.540980753679} O11 51 0.0 1
1 {} {0.433446391962 0.174671821884 0.600839627924} H10 52 0.0 1
8 {} {0.584643055786 0.177815734581 0.215899965978} O12 53 0.0 1
1 {} {0.683602913184 0.174223240836 0.155749004558} H11 54 0.0 1
14 {} {0.348753758489 0.307710057255 0.56469893198} Si32 55 0.0 1
14 {} {0.350920797901 0.38453978569 0.939460413893} Si33 56 0.0 1
14 {} {0.599110765193 0.308496848699 0.693463952487} Si34 57 0.0 1
14 {} {0.600083340502 0.38656154451 0.81201119762} Si35 58 0.0 1
14 {} {0.352919473734 0.537064089708 0.952926362823} Si36 59 0.0 1
14 {} {0.600046319512 0.541093848144 0.81968762792} Si37 60 0.0 1
14 {} {0.350893293827 0.463112226103 0.561175036163} Si38 61 0.0 1
14 {} {0.345628973282 0.229111592839 0.942724239774} Si39 62 0.0 1
14 {} {0.601100881012 0.464749046286 0.690832209427} Si40 63 0.0 1
14 {} {0.595510403709 0.229840957186 0.814743468311} Si41 64 0.0 1
8 {} {0.862026067652 0.590033501573 0.0437510055573} O13 65 0.0 1
1 {} {0.762953203559 0.594040828794 0.10555137079} H12 66 0.0 1
8 {} {0.594656958086 0.596455778806 0.742836361584} O14 67 0.0 1
14 {} {0.594830565097 0.661754355076 0.740832512864} Si42 68 0.0 1
8 {} {0.834532206536 0.177564826396 0.0409166498665} O15 69 0.0 1
1 {} {0.433500759612 0.174077519053 0.10119225245} H13 70 0.0 1
8 {} {0.584408104404 0.179017812659 0.714459586511} O16 71 0.0 1
1 {} {0.683708559437 0.175541806854 0.654384775684} H14 72 0.0 1
7 {} {0.459183000039 0.686735425037 0.633904832725} N 73 0.0 1
1 {} {0.445727502035 0.745494688518 0.64485632626} H16 74 0.0 1
9 {} {0.794009636837 0.678765866481 0.721829339589} F4 75 0.0 1
9 {} {0.304349017302 0.681919975702 0.395034967196} F5 76 0.0 1
9 {} {0.545233353562 0.680376134703 0.87704605695} F3 77 0.0 1
9 {} {0.142440642212 0.664684890495 0.575069577755} F1 78 0.0 1
9 {} {0.433455256946 0.792148250377 0.663749172465} F2 79 0.0 1
9 {} {0.549925713836 0.692872873798 0.482098553399} 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
58 42 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 2
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 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 42 58 {0 0 -1} 0
6 3 1 {-1 0 0} 0
7 20 27 {0 0 0} 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