iterations/neb0_image02_iter47.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 {} {0.848223309688 0.306919719841 0.0632106814507} Si1 1 0.0 1
14 {} {0.848527995082 0.385142475502 0.444847113609} Si2 2 0.0 1
14 {} {0.0980791697511 0.30686851259 0.193036040977} Si3 3 0.0 1
14 {} {0.0983112106312 0.383138054831 0.317848098355} Si4 4 0.0 1
14 {} {0.854646680171 0.540992286996 0.435674724657} Si5 5 0.0 1
14 {} {0.10319715689 0.537372645308 0.308217809361} Si6 6 0.0 1
14 {} {0.849956875011 0.458537534918 0.0647150891526} Si7 7 0.0 1
14 {} {0.844675703923 0.229110432508 0.442055793589} Si8 8 0.0 1
14 {} {0.0995156516455 0.458431690444 0.193104765714} Si9 9 0.0 1
14 {} {0.0946166390576 0.228394416051 0.314132001094} Si10 10 0.0 1
8 {} {0.358592066885 0.592458098023 0.519366078497} O1 11 0.0 1
14 {} {0.336917359693 0.656251948105 0.525530622488} Si11 12 0.0 1
8 {} {0.111517906725 0.589702386804 0.212398125366} O2 13 0.0 1
1 {} {0.0118148657432 0.593143202756 0.151982014132} H1 14 0.0 1
8 {} {0.333835376439 0.177740254659 0.541310468136} O3 15 0.0 1
1 {} {0.932971189556 0.174689083157 0.601757949142} H2 16 0.0 1
8 {} {0.0835819003192 0.176714507589 0.216013873195} O4 17 0.0 1
1 {} {0.182578299005 0.1732795233 0.155826950281} H3 18 0.0 1
14 {} {0.848474890166 0.307532987452 0.564456076523} Si12 19 0.0 1
14 {} {0.849131459982 0.383446271984 0.939088298148} Si13 20 0.0 1
14 {} {0.0985496857658 0.307865664473 0.693522306961} Si14 21 0.0 1
14 {} {0.0993234275913 0.385992613729 0.812159054496} Si15 22 0.0 1
14 {} {0.850134204945 0.537282850582 0.948590809622} Si16 23 0.0 1
14 {} {0.100149597803 0.541421212889 0.822901514598} Si17 24 0.0 1
14 {} {0.850079640902 0.464041944179 0.562873792433} Si18 25 0.0 1
14 {} {0.844737352154 0.228338910314 0.942650730898} Si19 26 0.0 1
14 {} {0.0988573371424 0.464880003206 0.693266075254} Si20 27 0.0 1
14 {} {0.0948001167898 0.229152762465 0.814981427476} Si21 28 0.0 1
8 {} {0.361942747005 0.588706961749 0.0463612615146} O5 29 0.0 1
1 {} {0.262061951168 0.593359731049 0.106012451842} H4 30 0.0 1
8 {} {0.121680327884 0.597734286709 0.747752681738} O6 31 0.0 1
1 {} {0.0230267797281 0.621936219246 0.737904690823} H5 32 0.0 1
8 {} {0.333674095625 0.176711527058 0.0410474003253} O7 33 0.0 1
1 {} {0.932736214306 0.173365341502 0.101287494866} H6 34 0.0 1
8 {} {0.0838574705142 0.1782272665 0.71475728364} O8 35 0.0 1
1 {} {0.183213221086 0.174832347006 0.654687886039} H7 36 0.0 1
14 {} {0.348053044462 0.306897003733 0.0632428558453} Si22 37 0.0 1
14 {} {0.348485437798 0.385152100549 0.444688866034} Si23 38 0.0 1
14 {} {0.598120780126 0.306845480825 0.19287478413} Si24 39 0.0 1
14 {} {0.598727781395 0.383068207686 0.317759140256} Si25 40 0.0 1
14 {} {0.354993248431 0.538900013261 0.432479600396} Si26 41 0.0 1
14 {} {0.606137662932 0.537652116173 0.307955786003} Si27 42 0.0 1
14 {} {0.349663068634 0.458193842663 0.0660561609603} Si28 43 0.0 1
14 {} {0.344726492103 0.228988552081 0.441976553753} Si29 44 0.0 1
14 {} {0.600550755786 0.458568510881 0.193238237025} Si30 45 0.0 1
14 {} {0.594697992577 0.228436883842 0.314062112199} Si31 46 0.0 1
8 {} {0.84815916149 0.594831206706 0.52211188016} O9 47 0.0 1
1 {} {0.941908438268 0.621165510694 0.519455992726} H8 48 0.0 1
8 {} {0.613825062244 0.589547711642 0.211271212309} O10 49 0.0 1
1 {} {0.512862939471 0.593309320502 0.151896437701} H9 50 0.0 1
8 {} {0.833699472594 0.177940404206 0.541573867686} O11 51 0.0 1
1 {} {0.433014342531 0.174460062533 0.60154291706} H10 52 0.0 1
8 {} {0.583784613813 0.176754595408 0.215966897248} O12 53 0.0 1
1 {} {0.682722233081 0.173339737285 0.155731287357} H11 54 0.0 1
14 {} {0.348381763577 0.30747172026 0.564269490829} Si32 55 0.0 1
14 {} {0.349049622345 0.383447438333 0.939451413176} Si33 56 0.0 1
14 {} {0.598378395744 0.307729465259 0.693427189239} Si34 57 0.0 1
14 {} {0.598973437513 0.38564528741 0.812248091833} Si35 58 0.0 1
14 {} {0.34777192028 0.536581041578 0.950780938461} Si36 59 0.0 1
14 {} {0.596881176299 0.538780042078 0.82503567059} Si37 60 0.0 1
14 {} {0.348985419256 0.463648608036 0.563581422608} Si38 61 0.0 1
14 {} {0.344715657732 0.228314625996 0.942741063906} Si39 62 0.0 1
14 {} {0.599631940059 0.463894865811 0.692154640997} Si40 63 0.0 1
14 {} {0.59471225514 0.22911236214 0.814951346122} Si41 64 0.0 1
8 {} {0.861598119039 0.5895219463 0.0444410223855} O13 65 0.0 1
1 {} {0.761965515148 0.59366371435 0.104882463854} H12 66 0.0 1
8 {} {0.593841110352 0.593640873737 0.74357341688} O14 67 0.0 1
14 {} {0.600419370161 0.657731366265 0.742785616382} Si42 68 0.0 1
8 {} {0.833810735392 0.176759506245 0.0410086456608} O15 69 0.0 1
1 {} {0.432642189951 0.173304648992 0.101269334574} H13 70 0.0 1
8 {} {0.58374387912 0.178137283224 0.714893946671} O16 71 0.0 1
1 {} {0.683076693138 0.174815607899 0.65477852304} H14 72 0.0 1
7 {} {0.459976174367 0.682623038481 0.638510149483} N 73 0.0 1
1 {} {0.454695614027 0.723846795071 0.640456543952} H16 74 0.0 1
9 {} {0.801851536709 0.673879671556 0.721383735905} F4 75 0.0 1
9 {} {0.375550761961 0.680361373243 0.391747216208} F5 76 0.0 1
9 {} {0.560778770862 0.680786056426 0.877093523647} F3 77 0.0 1
9 {} {0.131336877109 0.669199938262 0.543159566012} F1 78 0.0 1
9 {} {0.438493907716 0.792206018358 0.655856804452} F2 79 0.0 1
9 {} {0.572657381231 0.781564068116 0.540555568342} 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