iterations/neb0_image02_iter54.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.84825912775 0.30695293986 0.0632140946591} Si1 1 0.0 1
14 {} {0.848529097812 0.385184320531 0.444837673346} Si2 2 0.0 1
14 {} {0.0981312347256 0.306897536826 0.19308751993} Si3 3 0.0 1
14 {} {0.0983154801087 0.383175142446 0.317946313619} Si4 4 0.0 1
14 {} {0.854738156558 0.540892430548 0.435647921098} Si5 5 0.0 1
14 {} {0.10294102752 0.537281613266 0.308046576507} Si6 6 0.0 1
14 {} {0.850263502176 0.458541530042 0.0647323000654} Si7 7 0.0 1
14 {} {0.844729040646 0.229125714106 0.442052133162} Si8 8 0.0 1
14 {} {0.0993778620571 0.458401171607 0.193037536045} Si9 9 0.0 1
14 {} {0.0946622196318 0.228402604846 0.314175472026} Si10 10 0.0 1
8 {} {0.357163786959 0.592304480555 0.519750231997} O1 11 0.0 1
14 {} {0.337252905561 0.656212393783 0.525253852311} Si11 12 0.0 1
8 {} {0.111468926053 0.589713547741 0.212425442472} O2 13 0.0 1
1 {} {0.0117149423051 0.593173333331 0.152013139727} H1 14 0.0 1
8 {} {0.333888632213 0.17776598603 0.541309529267} O3 15 0.0 1
1 {} {0.933015790469 0.174692464829 0.601753248624} H2 16 0.0 1
8 {} {0.0836383391254 0.176720465588 0.21602152904} O4 17 0.0 1
1 {} {0.182621658021 0.173283793801 0.155818044213} H3 18 0.0 1
14 {} {0.848511257536 0.307548354315 0.564497055425} Si12 19 0.0 1
14 {} {0.849205668371 0.383519265442 0.939051153203} Si13 20 0.0 1
14 {} {0.098618988563 0.307908002239 0.693513942657} Si14 21 0.0 1
14 {} {0.0992770325325 0.386020357534 0.812168119012} Si15 22 0.0 1
14 {} {0.850550372219 0.537276131815 0.948737106944} Si16 23 0.0 1
14 {} {0.100404969502 0.541145234516 0.823439981948} Si17 24 0.0 1
14 {} {0.850095083147 0.464027950538 0.562882959657} Si18 25 0.0 1
14 {} {0.844760869755 0.228347713041 0.94261267652} Si19 26 0.0 1
14 {} {0.098854705715 0.464843684233 0.693243719859} Si20 27 0.0 1
14 {} {0.0948508331753 0.229178191639 0.814982134051} Si21 28 0.0 1
8 {} {0.361955425447 0.588749351882 0.0464607829413} O5 29 0.0 1
1 {} {0.262004183653 0.593424659374 0.106145652042} H4 30 0.0 1
8 {} {0.12067149364 0.59790779165 0.747914618574} O6 31 0.0 1
1 {} {0.0225228856503 0.621912808409 0.738144980806} H5 32 0.0 1
8 {} {0.33373784008 0.176715260882 0.0410483159908} O7 33 0.0 1
1 {} {0.932776017938 0.17336933194 0.101286187269} H6 34 0.0 1
8 {} {0.0839221147358 0.178237470827 0.71476200799} O8 35 0.0 1
1 {} {0.183262214891 0.174835693546 0.65468024858} H7 36 0.0 1
14 {} {0.348057914359 0.306897149265 0.0632478745648} Si22 37 0.0 1
14 {} {0.348485010636 0.38512198899 0.444617721606} Si23 38 0.0 1
14 {} {0.598145360264 0.306876812841 0.192926109824} Si24 39 0.0 1
14 {} {0.598708618911 0.383166703649 0.317790676238} Si25 40 0.0 1
14 {} {0.354789170349 0.538741793437 0.432366777102} Si26 41 0.0 1
14 {} {0.606345340229 0.537593001207 0.307908314117} Si27 42 0.0 1
14 {} {0.349616805576 0.458105804565 0.066345828351} Si28 43 0.0 1
14 {} {0.34474993176 0.229020784287 0.441978564257} Si29 44 0.0 1
14 {} {0.600884134852 0.458548744828 0.192914050282} Si30 45 0.0 1
14 {} {0.594710919052 0.228439217837 0.314120266898} Si31 46 0.0 1
8 {} {0.848113571704 0.594782604868 0.522294661678} O9 47 0.0 1
1 {} {0.941510797725 0.621257039291 0.519090763496} H8 48 0.0 1
8 {} {0.613913134399 0.589594652208 0.211361281792} O10 49 0.0 1
1 {} {0.512799810066 0.593339087512 0.152039568171} H9 50 0.0 1
8 {} {0.83375043813 0.177940650828 0.541563324218} O11 51 0.0 1
1 {} {0.433064708269 0.174475667221 0.601535815343} H10 52 0.0 1
8 {} {0.583829625531 0.176752627058 0.215977921713} O12 53 0.0 1
1 {} {0.682770507095 0.173349207776 0.15572969368} H11 54 0.0 1
14 {} {0.348430679674 0.307506445758 0.564252554733} Si32 55 0.0 1
14 {} {0.349000267563 0.383462943677 0.939376355058} Si33 56 0.0 1
14 {} {0.598387707898 0.307718680613 0.69340627852} Si34 57 0.0 1
14 {} {0.599023153753 0.385576130969 0.812330528489} Si35 58 0.0 1
14 {} {0.348143873482 0.536499047915 0.95096118177} Si36 59 0.0 1
14 {} {0.597414710619 0.538476321398 0.825430561294} Si37 60 0.0 1
14 {} {0.348866399896 0.463474335419 0.563631543186} Si38 61 0.0 1
14 {} {0.344751523124 0.228318042248 0.942705782605} Si39 62 0.0 1
14 {} {0.599593587767 0.463768301531 0.692163143187} Si40 63 0.0 1
14 {} {0.594722495527 0.229120520184 0.814956407139} Si41 64 0.0 1
8 {} {0.861631486999 0.589627609264 0.0444059067115} O13 65 0.0 1
1 {} {0.761812988729 0.593690936513 0.104858928987} H12 66 0.0 1
8 {} {0.593824679933 0.593560439581 0.743780450106} O14 67 0.0 1
14 {} {0.600078424286 0.657781738118 0.743019457742} Si42 68 0.0 1
8 {} {0.83384820347 0.176761821341 0.0410036983093} O15 69 0.0 1
1 {} {0.432698379606 0.173313857435 0.101286900378} H13 70 0.0 1
8 {} {0.583806969108 0.178135331842 0.714896461938} O16 71 0.0 1
1 {} {0.683127896324 0.174816972121 0.654768924716} H14 72 0.0 1
7 {} {0.459505390113 0.682900407445 0.638357926226} N 73 0.0 1
1 {} {0.453730723519 0.723979603176 0.641153914434} H16 74 0.0 1
9 {} {0.801295229779 0.673798014732 0.720876508865} F4 75 0.0 1
9 {} {0.375750150923 0.680455895319 0.392329122013} F5 76 0.0 1
9 {} {0.560755264995 0.680508883753 0.87769623543} F3 77 0.0 1
9 {} {0.131513044393 0.668820209305 0.542482062272} F1 78 0.0 1
9 {} {0.439705912345 0.792224333911 0.654769485444} F2 79 0.0 1
9 {} {0.573683981331 0.782445215912 0.538847639918} 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
2 0 0 0
38 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
79 78 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 2 {1 0 0} 0
21 0 38 {0 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 78 79 {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 41 44 {0 0 0} 0
84 70 71 {0 0 0} 0
85 16 9 {0 0 0} 0
86 2 9 {0 0 0} 0
87 69 32 {0 0 0} 0
88 39 37 {0 0 0} 0
89 22 64 {0 0 1} 0
90 27 34 {0 0 0} 0
91 20 18 {-1 0 0} 0
92 55 36 {0 0 1} 0
93 43 14 {0 0 0} 0
94 46 4 {0 0 0} 0
95 23 30 {0 0 0} 0
96 60 37 {0 0 0} 0
97 12 5 {0 0 0} 0
98 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