./iterations/neb0_image07_iter60.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 {} {0.849248801205 0.307522397882 0.063079964362} Si1 1 0.0 1
14 {} {0.849651618966 0.385244825357 0.444925838084} Si2 2 0.0 1
14 {} {0.0993388224485 0.30739358681 0.193175017689} Si3 3 0.0 1
14 {} {0.0997255064596 0.383598148723 0.318375805591} Si4 4 0.0 1
14 {} {0.857958291389 0.540695492982 0.438170250911} Si5 5 0.0 1
14 {} {0.104385867521 0.538206618653 0.307489364757} Si6 6 0.0 1
14 {} {0.852435464545 0.459012072469 0.064792021065} Si7 7 0.0 1
14 {} {0.845393583712 0.229662392892 0.44227413909} Si8 8 0.0 1
14 {} {0.100667905835 0.458998862201 0.19452026144} Si9 9 0.0 1
14 {} {0.0952942096789 0.228918338308 0.313987596557} Si10 10 0.0 1
8 {} {0.368289928948 0.596425348351 0.514900333104} O1 11 0.0 1
14 {} {0.345745617804 0.661806438933 0.517211810828} Si11 12 0.0 1
8 {} {0.110630755727 0.589893268309 0.210832314973} O2 13 0.0 1
1 {} {0.0107819101496 0.593023741942 0.150241293205} H1 14 0.0 1
8 {} {0.334615394597 0.178454693875 0.540838393196} O3 15 0.0 1
1 {} {0.933448086958 0.175102552092 0.601322529647} H2 16 0.0 1
8 {} {0.0843037205672 0.177174373927 0.216098941782} O4 17 0.0 1
1 {} {0.183141494687 0.173713076363 0.155796896353} H3 18 0.0 1
14 {} {0.849437358866 0.307900166337 0.56484303087} Si12 19 0.0 1
14 {} {0.850570818421 0.3841120429 0.93892450119} Si13 20 0.0 1
14 {} {0.0997079898145 0.309075391199 0.694169077477} Si14 21 0.0 1
14 {} {0.100250524456 0.387662185564 0.811414256874} Si15 22 0.0 1
14 {} {0.850363814588 0.537944715069 0.948809990259} Si16 23 0.0 1
14 {} {0.10458508935 0.542463360932 0.827848284739} Si17 24 0.0 1
14 {} {0.851036307096 0.463880316433 0.563076082728} Si18 25 0.0 1
14 {} {0.845434162634 0.228890594098 0.942667438191} Si19 26 0.0 1
14 {} {0.100113721499 0.466928852977 0.693755148162} Si20 27 0.0 1
14 {} {0.0956801339657 0.23007553946 0.814758373988} Si21 28 0.0 1
8 {} {0.365137080358 0.588622013814 0.0478638248499} O5 29 0.0 1
1 {} {0.263587357846 0.59410460997 0.105620937346} H4 30 0.0 1
8 {} {0.145360772768 0.601063543982 0.764087326361} O6 31 0.0 1
1 {} {0.0518485213982 0.619533221721 0.720892302563} H5 32 0.0 1
8 {} {0.334338096472 0.177247146815 0.0410225611227} O7 33 0.0 1
1 {} {0.933361605803 0.17380901702 0.101077094205} H6 34 0.0 1
8 {} {0.0845652988871 0.179226517759 0.714359569407} O8 35 0.0 1
1 {} {0.18392397069 0.175653553977 0.654387252301} H7 36 0.0 1
14 {} {0.349016418017 0.30741199119 0.062926361438} Si22 37 0.0 1
14 {} {0.349240176286 0.386574641458 0.445356311581} Si23 38 0.0 1
14 {} {0.598842202852 0.307715157379 0.193271928226} Si24 39 0.0 1
14 {} {0.599400480965 0.384011426508 0.318545121462} Si25 40 0.0 1
14 {} {0.357987489696 0.541604830392 0.43334319409} Si26 41 0.0 1
14 {} {0.609961586321 0.538232260622 0.307058784662} Si27 42 0.0 1
14 {} {0.351625679901 0.458081686423 0.0680617843551} Si28 43 0.0 1
14 {} {0.345296966615 0.229898471873 0.442112439034} Si29 44 0.0 1
14 {} {0.603704049721 0.459055293928 0.193273542404} Si30 45 0.0 1
14 {} {0.595339768669 0.229145732686 0.313994778342} Si31 46 0.0 1
8 {} {0.863161316087 0.591747337693 0.533309927693} O9 47 0.0 1
1 {} {0.935858130665 0.622709369496 0.514943514007} H8 48 0.0 1
8 {} {0.615184129901 0.590744576742 0.212410000199} O10 49 0.0 1
1 {} {0.513408557858 0.594084703139 0.15311929126} H9 50 0.0 1
8 {} {0.834356462005 0.178228862372 0.54101507431} O11 51 0.0 1
1 {} {0.43375465602 0.174867086074 0.600925935829} H10 52 0.0 1
8 {} {0.584551232737 0.177456124324 0.215929288797} O12 53 0.0 1
1 {} {0.683446971638 0.174025378265 0.155653302657} H11 54 0.0 1
14 {} {0.34892051944 0.30858961708 0.563855266381} Si32 55 0.0 1
14 {} {0.349408714182 0.384002321613 0.939567680083} Si33 56 0.0 1
14 {} {0.598738804119 0.308235739385 0.693552207562} Si34 57 0.0 1
14 {} {0.599497031352 0.386226191219 0.812337014255} Si35 58 0.0 1
14 {} {0.351541689655 0.536126265303 0.953561008564} Si36 59 0.0 1
14 {} {0.598008494107 0.539626933861 0.824490770449} Si37 60 0.0 1
14 {} {0.349202447439 0.46516307876 0.563209603909} Si38 61 0.0 1
14 {} {0.345495247425 0.228852233563 0.942818059196} Si39 62 0.0 1
14 {} {0.599657957106 0.464476621061 0.692207712862} Si40 63 0.0 1
14 {} {0.595315278093 0.229562583117 0.814611837283} Si41 64 0.0 1
8 {} {0.860421012649 0.590041424753 0.0447357933438} O13 65 0.0 1
1 {} {0.760705558496 0.594402186527 0.105058465525} H12 66 0.0 1
8 {} {0.596956780747 0.595260029146 0.745297743422} O14 67 0.0 1
14 {} {0.595835646961 0.659879969197 0.74458113087} Si42 68 0.0 1
8 {} {0.83444412053 0.177256523634 0.0408453076202} O15 69 0.0 1
1 {} {0.433266678435 0.173869243967 0.101270559892} H13 70 0.0 1
8 {} {0.584596520117 0.178587268742 0.714618347618} O16 71 0.0 1
1 {} {0.683814402215 0.175250778998 0.654423362789} H14 72 0.0 1
7 {} {0.442525775321 0.687507261865 0.649362645493} N 73 0.0 1
1 {} {0.431617191983 0.755645124385 0.661267593169} H16 74 0.0 1
9 {} {0.790894768581 0.678939582412 0.714350302278} F4 75 0.0 1
9 {} {0.302779111737 0.681105969302 0.378395028776} F5 76 0.0 1
9 {} {0.545155737916 0.680553536854 0.87923177359} F3 77 0.0 1
9 {} {0.139155384069 0.666930069907 0.563732255166} F1 78 0.0 1
9 {} {0.429318592642 0.794031682206 0.664901072089} F2 79 0.0 1
9 {} {0.5702733526 0.685678132158 0.489108347863} 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