./iterations/neb0_image03_iter47.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 {} {0.848374920829 0.307107202223 0.0630018444741} Si1 1 0.0 1
14 {} {0.848886936203 0.385153603767 0.444805707524} Si2 2 0.0 1
14 {} {0.0983561366538 0.307016577156 0.192941011336} Si3 3 0.0 1
14 {} {0.0986429253234 0.383192305996 0.317826317236} Si4 4 0.0 1
14 {} {0.855707370661 0.541220185246 0.436661223637} Si5 5 0.0 1
14 {} {0.103786968598 0.537613413257 0.307764372716} Si6 6 0.0 1
14 {} {0.849851729086 0.458762382477 0.0647376568915} Si7 7 0.0 1
14 {} {0.845061298875 0.229350732153 0.442166982059} Si8 8 0.0 1
14 {} {0.0998060786351 0.45853452595 0.193259039141} Si9 9 0.0 1
14 {} {0.0949242244963 0.228587659354 0.313919656971} Si10 10 0.0 1
8 {} {0.35622659664 0.593133056368 0.521755855742} O1 11 0.0 1
14 {} {0.331819447012 0.657299143901 0.529576250534} Si11 12 0.0 1
8 {} {0.111478701115 0.589696162149 0.211694494118} O2 13 0.0 1
1 {} {0.0118180545088 0.593348020093 0.151222570708} H1 14 0.0 1
8 {} {0.334048626233 0.17784667515 0.541123983182} O3 15 0.0 1
1 {} {0.933149462602 0.174783315164 0.601541141068} H2 16 0.0 1
8 {} {0.0837346834416 0.17687586629 0.215970055453} O4 17 0.0 1
1 {} {0.182764649869 0.173367119402 0.155844165513} H3 18 0.0 1
14 {} {0.848815781972 0.307687658738 0.564561024995} Si12 19 0.0 1
14 {} {0.849105121896 0.38365222094 0.939137181071} Si13 20 0.0 1
14 {} {0.0988615690405 0.308190798748 0.693811727475} Si14 21 0.0 1
14 {} {0.0995584300565 0.386474623131 0.81235125102} Si15 22 0.0 1
14 {} {0.849717452094 0.537607075715 0.948552319186} Si16 23 0.0 1
14 {} {0.101146773084 0.542058402136 0.823290505727} Si17 24 0.0 1
14 {} {0.850175823873 0.464068466351 0.562533205135} Si18 25 0.0 1
14 {} {0.845049498251 0.228533596861 0.942703743824} Si19 26 0.0 1
14 {} {0.0991305776648 0.46546659145 0.693430113284} Si20 27 0.0 1
14 {} {0.0951449371856 0.229385525334 0.814882236293} Si21 28 0.0 1
8 {} {0.362702733516 0.588687281387 0.0467249033448} O5 29 0.0 1
1 {} {0.26258165415 0.593646496164 0.106043506409} H4 30 0.0 1
8 {} {0.129764983519 0.599031746244 0.75360125154} O6 31 0.0 1
1 {} {0.0315180698834 0.622334107089 0.734047397838} H5 32 0.0 1
8 {} {0.333861768448 0.176921798014 0.0410766993616} O7 33 0.0 1
1 {} {0.932960824966 0.173468817111 0.101188652002} H6 34 0.0 1
8 {} {0.0840657191969 0.178547493745 0.714485847685} O8 35 0.0 1
1 {} {0.183507471958 0.175033171407 0.65452577781} H7 36 0.0 1
14 {} {0.348398851384 0.30709341335 0.0630304933015} Si22 37 0.0 1
14 {} {0.348814607022 0.385358809257 0.444708143818} Si23 38 0.0 1
14 {} {0.59837948848 0.307071433344 0.192874162441} Si24 39 0.0 1
14 {} {0.599037905935 0.383213320816 0.317855051151} Si25 40 0.0 1
14 {} {0.354621334573 0.539956130817 0.433722363647} Si26 41 0.0 1
14 {} {0.606039600056 0.538455029753 0.308679192224} Si27 42 0.0 1
14 {} {0.350353493704 0.45838937609 0.0662854304065} Si28 43 0.0 1
14 {} {0.345044600663 0.229154032937 0.442017192362} Si29 44 0.0 1
14 {} {0.600834761606 0.458992312916 0.194342072613} Si30 45 0.0 1
14 {} {0.595079658188 0.228707135143 0.313949781931} Si31 46 0.0 1
8 {} {0.853555626986 0.593831582143 0.526469352861} O9 47 0.0 1
1 {} {0.942037079607 0.621801750853 0.520435511296} H8 48 0.0 1
8 {} {0.61418817401 0.590049981941 0.211558962426} O10 49 0.0 1
1 {} {0.513285910824 0.593868756199 0.15216513262} H9 50 0.0 1
8 {} {0.833873710564 0.178103983019 0.541400647218} O11 51 0.0 1
1 {} {0.433237958647 0.17446523338 0.601296885484} H10 52 0.0 1
8 {} {0.584044201458 0.17703505059 0.21591723835} O12 53 0.0 1
1 {} {0.683007734782 0.173532895221 0.155737821035} H11 54 0.0 1
14 {} {0.348611737382 0.307663247783 0.564263353299} Si32 55 0.0 1
14 {} {0.349499480511 0.383710985809 0.939591729394} Si33 56 0.0 1
14 {} {0.598602177248 0.307942797881 0.693568240581} Si34 57 0.0 1
14 {} {0.599079328346 0.38591714877 0.812142073118} Si35 58 0.0 1
14 {} {0.348404861272 0.536691238941 0.951215124622} Si36 59 0.0 1
14 {} {0.596728567434 0.539562974615 0.82413302947} Si37 60 0.0 1
14 {} {0.349124585998 0.464189244301 0.562817827731} Si38 61 0.0 1
14 {} {0.345103845664 0.228497554487 0.942772781628} Si39 62 0.0 1
14 {} {0.599651343515 0.464320467235 0.692322763193} Si40 63 0.0 1
14 {} {0.595072066023 0.229282334157 0.814790127759} Si41 64 0.0 1
8 {} {0.861598254939 0.589578942902 0.0447661400907} O13 65 0.0 1
1 {} {0.761975509474 0.594123736751 0.105000859678} H12 66 0.0 1
8 {} {0.595010721804 0.594420296658 0.743356328775} O14 67 0.0 1
14 {} {0.596645175243 0.658967235727 0.743138857205} Si42 68 0.0 1
8 {} {0.833984051345 0.176961379709 0.0409957199829} O15 69 0.0 1
1 {} {0.432879449228 0.173463775626 0.101227414158} H13 70 0.0 1
8 {} {0.583950963824 0.178335547292 0.714721063674} O16 71 0.0 1
1 {} {0.683301478597 0.17493313062 0.654654233016} H14 72 0.0 1
7 {} {0.452271953575 0.683560353568 0.642746889513} N 73 0.0 1
1 {} {0.441539081214 0.726373974646 0.64951845018} H16 74 0.0 1
9 {} {0.797206822718 0.67501605398 0.720512242599} F4 75 0.0 1
9 {} {0.362077079236 0.679659465162 0.393456316446} F5 76 0.0 1
9 {} {0.560318633026 0.680103606251 0.879614995302} F3 77 0.0 1
9 {} {0.124545723356 0.668259711274 0.549143950513} F1 78 0.0 1
9 {} {0.450917260426 0.783597515221 0.644021264372} F2 79 0.0 1
9 {} {0.577999773474 0.766537547422 0.514554484258} 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