./iterations/neb0_image04_iter65.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848399194281 0.307171430273 0.0630100624517} Si1 1 0.0 1
14 {} {0.848642124398 0.385263055604 0.4448734496} Si2 2 0.0 1
14 {} {0.0983941479764 0.30704967604 0.193165600412} Si3 3 0.0 1
14 {} {0.098447713303 0.383310007335 0.318034540176} Si4 4 0.0 1
14 {} {0.856166962486 0.541079437523 0.436803696351} Si5 5 0.0 1
14 {} {0.103058349388 0.53736400372 0.30705089038} Si6 6 0.0 1
14 {} {0.849949632871 0.45883692894 0.0644670268206} Si7 7 0.0 1
14 {} {0.845181540439 0.22928860122 0.442189969863} Si8 8 0.0 1
14 {} {0.0992908751752 0.458406919103 0.19268746484} Si9 9 0.0 1
14 {} {0.0950645793328 0.228543608574 0.313979440302} Si10 10 0.0 1
8 {} {0.353127103336 0.593476104881 0.52009244778} O1 11 0.0 1
14 {} {0.337249644211 0.658219300312 0.521793132256} Si11 12 0.0 1
8 {} {0.11103323171 0.589701821233 0.211801064361} O2 13 0.0 1
1 {} {0.0113144992872 0.593475064399 0.15141168436} H1 14 0.0 1
8 {} {0.334089509887 0.177994434849 0.541181907061} O3 15 0.0 1
1 {} {0.933212483693 0.174676226432 0.601536055706} H2 16 0.0 1
8 {} {0.0837906027738 0.176893024041 0.215985013877} O4 17 0.0 1
1 {} {0.182787715697 0.173258008544 0.155875860946} H3 18 0.0 1
14 {} {0.848871720423 0.307692545528 0.564544655123} Si12 19 0.0 1
14 {} {0.849289780543 0.383827062424 0.938970703424} Si13 20 0.0 1
14 {} {0.0989799308024 0.30824636091 0.693805371418} Si14 21 0.0 1
14 {} {0.0993587953063 0.386420011127 0.812186171318} Si15 22 0.0 1
14 {} {0.850809021673 0.537803559588 0.94912072333} Si16 23 0.0 1
14 {} {0.101493419558 0.541651289712 0.824311874371} Si17 24 0.0 1
14 {} {0.849995025244 0.46403886465 0.56275523059} Si18 25 0.0 1
14 {} {0.84511363945 0.228466121452 0.942624916995} Si19 26 0.0 1
14 {} {0.0990478615864 0.465177958577 0.693329527593} Si20 27 0.0 1
14 {} {0.0952331604542 0.229407177879 0.814738046965} Si21 28 0.0 1
8 {} {0.362763290511 0.588831043142 0.0474760330992} O5 29 0.0 1
1 {} {0.262185974821 0.59389117077 0.10643972587} H4 30 0.0 1
8 {} {0.124663538756 0.598662832926 0.752482789559} O6 31 0.0 1
1 {} {0.027443477646 0.622564570309 0.736318135898} H5 32 0.0 1
8 {} {0.333923337062 0.176890388836 0.0410816654346} O7 33 0.0 1
1 {} {0.932960321776 0.173349519037 0.10115017525} H6 34 0.0 1
8 {} {0.0841270226403 0.178549793696 0.714553820208} O8 35 0.0 1
1 {} {0.183511017718 0.174918638088 0.654607058856} H7 36 0.0 1
14 {} {0.34829326354 0.307011631058 0.0630071118489} Si22 37 0.0 1
14 {} {0.348779254989 0.385347043322 0.444510592377} Si23 38 0.0 1
14 {} {0.598272557225 0.307134345608 0.193170989063} Si24 39 0.0 1
14 {} {0.598976716478 0.383471686401 0.317882705266} Si25 40 0.0 1
14 {} {0.35375744409 0.539911808009 0.434041224588} Si26 41 0.0 1
14 {} {0.606570994859 0.538225685035 0.308471986036} Si27 42 0.0 1
14 {} {0.350599889689 0.458070381381 0.0667932299985} Si28 43 0.0 1
14 {} {0.345130371745 0.229226842865 0.44203560875} Si29 44 0.0 1
14 {} {0.60163639968 0.458891387118 0.193553201988} Si30 45 0.0 1
14 {} {0.595151808132 0.228602153529 0.314001962457} Si31 46 0.0 1
8 {} {0.854345807209 0.593618723527 0.527131161822} O9 47 0.0 1
1 {} {0.938507813159 0.622542758245 0.51813748079} H8 48 0.0 1
8 {} {0.614379233077 0.589946514769 0.21168084458} O10 49 0.0 1
1 {} {0.513077708992 0.594048411868 0.152559759824} H9 50 0.0 1
8 {} {0.833956220649 0.178087337699 0.541416466108} O11 51 0.0 1
1 {} {0.433306707174 0.174441065066 0.601259148512} H10 52 0.0 1
8 {} {0.584087239669 0.176968606083 0.215948347001} O12 53 0.0 1
1 {} {0.683030786024 0.173396962923 0.155761078125} H11 54 0.0 1
14 {} {0.348606699408 0.3077432104 0.564112156069} Si32 55 0.0 1
14 {} {0.349140730068 0.383609155378 0.939310464686} Si33 56 0.0 1
14 {} {0.598538564729 0.307923782576 0.693469199197} Si34 57 0.0 1
14 {} {0.599111722867 0.385852842756 0.812282483845} Si35 58 0.0 1
14 {} {0.350230255097 0.536709309687 0.952037074773} Si36 59 0.0 1
14 {} {0.598084329758 0.540071280349 0.823749107578} Si37 60 0.0 1
14 {} {0.348955857058 0.463761530387 0.563327027798} Si38 61 0.0 1
14 {} {0.345070444599 0.228405358211 0.942731951066} Si39 62 0.0 1
14 {} {0.599506380176 0.464252367266 0.692523172323} Si40 63 0.0 1
14 {} {0.595029390004 0.229248347429 0.814729166576} Si41 64 0.0 1
8 {} {0.861737566459 0.589946932399 0.0447654725014} O13 65 0.0 1
1 {} {0.761683112297 0.594208176826 0.10486551077} H12 66 0.0 1
8 {} {0.593922136016 0.595217228403 0.743044786292} O14 67 0.0 1
14 {} {0.603914246462 0.660075249583 0.738655488173} Si42 68 0.0 1
8 {} {0.833983839614 0.176943488447 0.0409862170386} O15 69 0.0 1
1 {} {0.43292680974 0.173336718551 0.101221500475} H13 70 0.0 1
8 {} {0.584055991091 0.178322859505 0.714736695653} O16 71 0.0 1
1 {} {0.683389411193 0.174815115414 0.654692996516} H14 72 0.0 1
7 {} {0.470608018894 0.685547195322 0.628192734647} N 73 0.0 1
1 {} {0.434459212693 0.746111238107 0.655024537159} H16 74 0.0 1
9 {} {0.805175929826 0.674622839184 0.719766534396} F4 75 0.0 1
9 {} {0.36342060475 0.678882287715 0.385211257199} F5 76 0.0 1
9 {} {0.557247714352 0.679918510369 0.874265868962} F3 77 0.0 1
9 {} {0.132154441774 0.668613383643 0.547810316143} F1 78 0.0 1
9 {} {0.416430374936 0.784707239992 0.67558845997} F2 79 0.0 1
9 {} {0.587828377115 0.742248756 0.519352390121} 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
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
44 41 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 42 58 {0 0 -1} 0
4 3 1 {-1 0 0} 0
5 20 27 {0 0 0} 0
6 22 6 {0 0 1} 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 68 33 {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 41 44 {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