iterations/neb0_image03_iter67.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848474765015 0.307267060801 0.0630577695327} Si1 1 0.0 1
14 {} {0.848810593121 0.38526976707 0.444893258294} Si2 2 0.0 1
14 {} {0.0984580153812 0.307121332793 0.193187919399} Si3 3 0.0 1
14 {} {0.0985542827743 0.383360488253 0.318143617972} Si4 4 0.0 1
14 {} {0.856083017001 0.540961514086 0.436939678227} Si5 5 0.0 1
14 {} {0.103462586347 0.537481397186 0.307495258674} Si6 6 0.0 1
14 {} {0.850625382709 0.458939274953 0.0645800768415} Si7 7 0.0 1
14 {} {0.845255035862 0.229357455838 0.442144991283} Si8 8 0.0 1
14 {} {0.0995115029591 0.458440296088 0.193067812872} Si9 9 0.0 1
14 {} {0.0951519982319 0.228616952559 0.314038087033} Si10 10 0.0 1
8 {} {0.353951420227 0.593134942579 0.522508154967} O1 11 0.0 1
14 {} {0.331540240565 0.657393534854 0.528699730485} Si11 12 0.0 1
8 {} {0.110791209558 0.589766750606 0.211881465885} O2 13 0.0 1
1 {} {0.0111289705484 0.59339689642 0.151330950122} H1 14 0.0 1
8 {} {0.334254713247 0.178035996488 0.541116060997} O3 15 0.0 1
1 {} {0.933298673393 0.174772144113 0.601507115231} H2 16 0.0 1
8 {} {0.083973509904 0.176909382009 0.21606636585} O4 17 0.0 1
1 {} {0.182866080265 0.173351295164 0.155857800072} H3 18 0.0 1
14 {} {0.848994049866 0.307742062797 0.564644636661} Si12 19 0.0 1
14 {} {0.849503537355 0.38393021016 0.939052713608} Si13 20 0.0 1
14 {} {0.0990945436075 0.308380112674 0.69385379334} Si14 21 0.0 1
14 {} {0.0994155387224 0.386575203557 0.8122678252} Si15 22 0.0 1
14 {} {0.851081280939 0.537833228556 0.949196324071} Si16 23 0.0 1
14 {} {0.102288461813 0.54167680613 0.824799389086} Si17 24 0.0 1
14 {} {0.850002463422 0.463942248325 0.562923624797} Si18 25 0.0 1
14 {} {0.84520531491 0.228541099732 0.942563827276} Si19 26 0.0 1
14 {} {0.0990706014079 0.465311628134 0.693447553123} Si20 27 0.0 1
14 {} {0.0953338097788 0.229500168577 0.814760279226} Si21 28 0.0 1
8 {} {0.36304481515 0.588794193024 0.0476939371086} O5 29 0.0 1
1 {} {0.262310969844 0.593890800949 0.106460137018} H4 30 0.0 1
8 {} {0.125628280935 0.598671188379 0.754100953666} O6 31 0.0 1
1 {} {0.026302468811 0.622216896045 0.736240638623} H5 32 0.0 1
8 {} {0.33410745557 0.176902309816 0.0410245463958} O7 33 0.0 1
1 {} {0.933034116783 0.173441490868 0.101158291425} H6 34 0.0 1
8 {} {0.0843102192503 0.178596566465 0.714563286693} O8 35 0.0 1
1 {} {0.183617479763 0.175037693754 0.654530645116} H7 36 0.0 1
14 {} {0.348331178696 0.307068458194 0.0630368513794} Si22 37 0.0 1
14 {} {0.348862799871 0.385398789802 0.444448415604} Si23 38 0.0 1
14 {} {0.598315004176 0.307256955102 0.193233393515} Si24 39 0.0 1
14 {} {0.599144265802 0.383667807539 0.317905771785} Si25 40 0.0 1
14 {} {0.353925991652 0.540071579769 0.434560271431} Si26 41 0.0 1
14 {} {0.606348613875 0.538347202854 0.308846296606} Si27 42 0.0 1
14 {} {0.350682089108 0.457967041568 0.0672963365968} Si28 43 0.0 1
14 {} {0.345194623424 0.229334819974 0.442010515716} Si29 44 0.0 1
14 {} {0.602041799989 0.459024845343 0.193425763386} Si30 45 0.0 1
14 {} {0.595198241317 0.228680344716 0.314068931046} Si31 46 0.0 1
8 {} {0.853844386806 0.593303429577 0.527558759725} O9 47 0.0 1
1 {} {0.938143358479 0.622406269952 0.518000466987} H8 48 0.0 1
8 {} {0.614386401348 0.590176175863 0.212124177232} O10 49 0.0 1
1 {} {0.513155530415 0.594079624921 0.152900656952} H9 50 0.0 1
8 {} {0.834100102576 0.178086967757 0.541325152964} O11 51 0.0 1
1 {} {0.433430800586 0.174539037384 0.601234647079} H10 52 0.0 1
8 {} {0.584258125705 0.176998436963 0.216003262742} O12 53 0.0 1
1 {} {0.683132762082 0.173513689922 0.155732009536} H11 54 0.0 1
14 {} {0.348665673279 0.307818266645 0.564200863601} Si32 55 0.0 1
14 {} {0.349174209743 0.383681265146 0.939357845376} Si33 56 0.0 1
14 {} {0.598617987771 0.307913885734 0.69343603656} Si34 57 0.0 1
14 {} {0.599239798871 0.385778677961 0.81249551655} Si35 58 0.0 1
14 {} {0.351059281591 0.536525795415 0.952423185062} Si36 59 0.0 1
14 {} {0.598764346785 0.539541405379 0.824355930065} Si37 60 0.0 1
14 {} {0.348903164996 0.463812625508 0.563328017161} Si38 61 0.0 1
14 {} {0.345171666519 0.228464789309 0.942667199074} Si39 62 0.0 1
14 {} {0.599435841597 0.464076386037 0.692666050595} Si40 63 0.0 1
14 {} {0.595104957874 0.229275217597 0.814738489417} Si41 64 0.0 1
8 {} {0.86177463332 0.590076725665 0.0448912738888} O13 65 0.0 1
1 {} {0.761537186232 0.594294170926 0.104762482748} H12 66 0.0 1
8 {} {0.593606706008 0.594395916369 0.743487676144} O14 67 0.0 1
14 {} {0.596927798598 0.658930327802 0.743191954023} Si42 68 0.0 1
8 {} {0.834137325448 0.176962409171 0.0409193240369} O15 69 0.0 1
1 {} {0.433015084731 0.173441142896 0.101266868661} H13 70 0.0 1
8 {} {0.584238499637 0.178295461545 0.71475868744} O16 71 0.0 1
1 {} {0.683500118863 0.174906227615 0.654623182885} H14 72 0.0 1
7 {} {0.448193869447 0.683508519059 0.644560990105} N 73 0.0 1
1 {} {0.438004355691 0.725509899331 0.650413361878} H16 74 0.0 1
9 {} {0.797520916812 0.674822331026 0.717961538526} F4 75 0.0 1
9 {} {0.366402388959 0.679732327254 0.392994591346} F5 76 0.0 1
9 {} {0.560282338872 0.679289350551 0.880440668798} F3 77 0.0 1
9 {} {0.123923547817 0.667767665155 0.546148536462} F1 78 0.0 1
9 {} {0.456201500807 0.786112818067 0.63765973783} F2 79 0.0 1
9 {} {0.581605883267 0.765018841597 0.512991166749} 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