./iterations/neb0_image06_iter2.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848920484194 0.3075658056 0.0626713071663} Si1 1 0.0 1
14 {} {0.849496593651 0.38525885827 0.444362507951} Si2 2 0.0 1
14 {} {0.0988081146139 0.307365196741 0.192655784744} Si3 3 0.0 1
14 {} {0.0991535205402 0.383374736947 0.31778757904} Si4 4 0.0 1
14 {} {0.858028767186 0.542339566471 0.438206567636} Si5 5 0.0 1
14 {} {0.103113594431 0.5375155443 0.305817544289} Si6 6 0.0 1
14 {} {0.847586880028 0.458754610487 0.0662069147246} Si7 7 0.0 1
14 {} {0.845290318179 0.229672606897 0.442163848811} Si8 8 0.0 1
14 {} {0.0991640404236 0.458473596731 0.192292028879} Si9 9 0.0 1
14 {} {0.0951348321008 0.228937993728 0.313849489822} Si10 10 0.0 1
8 {} {0.332810599714 0.59024524486 0.526849882336} O1 11 0.0 1
14 {} {0.34917562827 0.655683711565 0.518732201945} Si11 12 0.0 1
8 {} {0.112609048724 0.589615135215 0.209925184496} O2 13 0.0 1
1 {} {0.01265738795 0.593963843945 0.150005911007} H1 14 0.0 1
8 {} {0.334262071646 0.177931204337 0.540718581701} O3 15 0.0 1
1 {} {0.933290900837 0.175076006106 0.601327995915} H2 16 0.0 1
8 {} {0.0840531333474 0.177217266712 0.215995882915} O4 17 0.0 1
1 {} {0.183014532663 0.173686328937 0.155836917969} H3 18 0.0 1
14 {} {0.849347203399 0.308000125548 0.564773271956} Si12 19 0.0 1
14 {} {0.849351378652 0.384191117974 0.938915686729} Si13 20 0.0 1
14 {} {0.0990734867312 0.308908298283 0.694290055851} Si14 21 0.0 1
14 {} {0.100110899849 0.387344397818 0.812790444455} Si15 22 0.0 1
14 {} {0.851862549713 0.537334128035 0.950291905535} Si16 23 0.0 1
14 {} {0.102178489877 0.542307449265 0.820813227691} Si17 24 0.0 1
14 {} {0.850946734312 0.46428077935 0.561105880181} Si18 25 0.0 1
14 {} {0.845271298798 0.228917157049 0.942602281293} Si19 26 0.0 1
14 {} {0.100500011751 0.465689077548 0.691229346488} Si20 27 0.0 1
14 {} {0.0954013929181 0.229989383229 0.814972611321} Si21 28 0.0 1
8 {} {0.362470880388 0.589286198211 0.0464505134039} O5 29 0.0 1
1 {} {0.262606019123 0.59384442492 0.106801359371} H4 30 0.0 1
8 {} {0.108879078409 0.600728197347 0.766389715559} O6 31 0.0 1
1 {} {0.0756633411636 0.625084043091 0.71912675958} H5 32 0.0 1
8 {} {0.334252168863 0.177389761318 0.0410638330705} O7 33 0.0 1
1 {} {0.933246280898 0.173849791172 0.101179390943} H6 34 0.0 1
8 {} {0.0844541880283 0.179301844446 0.714257285953} O8 35 0.0 1
1 {} {0.183873121556 0.175620892078 0.654346568023} H7 36 0.0 1
14 {} {0.348903764753 0.30757457304 0.0627877190175} Si22 37 0.0 1
14 {} {0.34969799931 0.384678923227 0.443741660952} Si23 38 0.0 1
14 {} {0.598993973496 0.307697119268 0.192603973473} Si24 39 0.0 1
14 {} {0.599949883486 0.383796568874 0.317774018253} Si25 40 0.0 1
14 {} {0.351315781012 0.539622207275 0.435294050496} Si26 41 0.0 1
14 {} {0.605806053301 0.541232255794 0.311723076958} Si27 42 0.0 1
14 {} {0.352480458266 0.458548191603 0.0678911001131} Si28 43 0.0 1
14 {} {0.345060307354 0.229373809507 0.442079399608} Si29 44 0.0 1
14 {} {0.601295427525 0.46056799872 0.197851014442} Si30 45 0.0 1
14 {} {0.595204915347 0.229241895825 0.313913822462} Si31 46 0.0 1
8 {} {0.863054727978 0.59273001577 0.531899219987} O9 47 0.0 1
1 {} {0.948778447339 0.621256813403 0.530548665974} H8 48 0.0 1
8 {} {0.616770971418 0.59023857853 0.208394667529} O10 49 0.0 1
1 {} {0.514436390133 0.594754795912 0.150615922486} H9 50 0.0 1
8 {} {0.834096071518 0.178349252137 0.541128154898} O11 51 0.0 1
1 {} {0.433271406893 0.174616831631 0.601015076857} H10 52 0.0 1
8 {} {0.584425018708 0.177571094484 0.215894020707} O12 53 0.0 1
1 {} {0.683367889761 0.174008662101 0.155711914267} H11 54 0.0 1
14 {} {0.348590514556 0.307619707869 0.564622674037} Si32 55 0.0 1
14 {} {0.350497484063 0.384276832006 0.939396702965} Si33 56 0.0 1
14 {} {0.598875486118 0.308308018217 0.693430437173} Si34 57 0.0 1
14 {} {0.599867647761 0.386328090231 0.812113614988} Si35 58 0.0 1
14 {} {0.352011055966 0.536965690182 0.952460854282} Si36 59 0.0 1
14 {} {0.599555283447 0.540721261266 0.820457019375} Si37 60 0.0 1
14 {} {0.350605624607 0.46312928862 0.561589254478} Si38 61 0.0 1
14 {} {0.345350206722 0.2289344209 0.942747884679} Si39 62 0.0 1
14 {} {0.600849455186 0.464546026838 0.691123018975} Si40 63 0.0 1
14 {} {0.595258967991 0.229674338417 0.814816603186} Si41 64 0.0 1
8 {} {0.862022079738 0.589871839978 0.0438467060826} O13 65 0.0 1
1 {} {0.762800957061 0.593873478288 0.105420936143} H12 66 0.0 1
8 {} {0.59411715069 0.596058228693 0.742829795017} O14 67 0.0 1
14 {} {0.596444417738 0.661151589202 0.740861792358} Si42 68 0.0 1
8 {} {0.834335407775 0.177381764763 0.0409482538978} O15 69 0.0 1
1 {} {0.433269578726 0.173893178384 0.101206555685} H13 70 0.0 1
8 {} {0.584209268715 0.178831042875 0.714557490082} O16 71 0.0 1
1 {} {0.683512679544 0.175385610772 0.654469502161} H14 72 0.0 1
7 {} {0.461138616388 0.686398181981 0.633670074668} N 73 0.0 1
1 {} {0.447801569755 0.742632780732 0.644225131611} H16 74 0.0 1
9 {} {0.796280383166 0.677648547027 0.721704918419} F4 75 0.0 1
9 {} {0.318647781046 0.681651662433 0.39373759238} F5 76 0.0 1
9 {} {0.548024819242 0.680480518087 0.876661372572} F3 77 0.0 1
9 {} {0.143077420567 0.665642682076 0.568796716413} F1 78 0.0 1
9 {} {0.431738212971 0.792269223892 0.664262909833} F2 79 0.0 1
9 {} {0.554192150324 0.710156394679 0.496619771408} 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
78 73 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
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 73 78 {0 0 0} 0
4 42 58 {0 0 -1} 0
5 3 1 {-1 0 0} 0
6 20 27 {0 0 0} 0
7 22 6 {0 0 1} 0
8 56 54 {0 0 0} 0
9 3 37 {0 0 0} 0
10 26 60 {0 0 0} 0
11 62 24 {0 0 0} 0
12 17 16 {0 0 0} 0
13 54 43 {0 0 0} 0
14 43 45 {0 0 0} 0
15 25 27 {1 0 0} 0
16 26 21 {0 0 0} 0
17 40 10 {0 0 0} 0
18 44 6 {0 0 0} 0
19 11 77 {0 0 0} 0
20 61 36 {0 0 1} 0
21 0 38 {0 0 0} 0
22 0 2 {1 0 0} 0
23 57 19 {0 0 0} 0
24 13 12 {0 0 0} 0
25 25 0 {0 0 1} 0
26 47 46 {0 0 0} 0
27 75 11 {0 0 0} 0
28 62 60 {0 0 0} 0
29 1 24 {0 0 0} 0
30 7 18 {0 0 0} 0
31 37 54 {0 0 0} 0
32 28 29 {0 0 0} 0
33 57 56 {0 0 0} 0
34 18 56 {0 0 0} 0
35 28 58 {0 0 -1} 0
36 8 42 {0 0 0} 0
37 38 39 {0 0 0} 0
38 67 66 {0 0 0} 0
39 59 66 {0 0 0} 0
40 3 2 {0 0 0} 0
41 57 55 {0 0 0} 0
42 0 19 {0 0 -1} 0
43 27 61 {0 0 0} 0
44 63 25 {0 0 0} 0
45 48 49 {0 0 0} 0
46 54 20 {0 0 0} 0
47 68 33 {0 0 0} 0
48 39 44 {0 0 0} 0
49 62 57 {0 0 0} 0
50 25 68 {0 0 1} 0
51 6 8 {1 0 0} 0
52 53 52 {0 0 0} 0
53 45 52 {0 0 0} 0
54 45 7 {0 0 0} 0
55 72 11 {0 0 0} 0
56 50 7 {0 0 0} 0
57 72 67 {0 0 0} 0
58 34 35 {0 0 0} 0
59 41 48 {0 0 0} 0
60 10 11 {0 0 0} 0
61 8 5 {0 0 0} 0
62 1 39 {0 0 0} 0
63 61 32 {0 0 1} 0
64 14 51 {0 0 0} 0
65 50 15 {0 0 0} 0
66 20 21 {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 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