iterations/neb0_image05_iter48.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848662143542 0.307392672904 0.0635975896109} Si1 1 0.0 1
14 {} {0.84941663354 0.385160240577 0.444003921604} Si2 2 0.0 1
14 {} {0.0986283808517 0.307265545359 0.192357685415} Si3 3 0.0 1
14 {} {0.0987505210947 0.383439077873 0.318205595742} Si4 4 0.0 1
14 {} {0.855292117762 0.540546105109 0.436557520623} Si5 5 0.0 1
14 {} {0.102651684892 0.537391994705 0.307641246064} Si6 6 0.0 1
14 {} {0.84964870654 0.45895563301 0.0649477990509} Si7 7 0.0 1
14 {} {0.845130443455 0.229523075609 0.442000465579} Si8 8 0.0 1
14 {} {0.0994213495876 0.45857087934 0.191670278158} Si9 9 0.0 1
14 {} {0.094979327998 0.228764564942 0.31408641398} Si10 10 0.0 1
8 {} {0.352207910176 0.592010805771 0.520513524575} O1 11 0.0 1
14 {} {0.328200850271 0.655301747499 0.517200147105} Si11 12 0.0 1
8 {} {0.111269959633 0.59018938124 0.212475843629} O2 13 0.0 1
1 {} {0.0122953606956 0.593103635433 0.151157755013} H1 14 0.0 1
8 {} {0.334310240632 0.17791896494 0.54081744593} O3 15 0.0 1
1 {} {0.933222895774 0.175076935797 0.601520683163} H2 16 0.0 1
8 {} {0.0840040425841 0.176930925996 0.216141975904} O4 17 0.0 1
1 {} {0.182848658982 0.173658813299 0.155796778906} H3 18 0.0 1
14 {} {0.849066386036 0.307870395962 0.565248875387} Si12 19 0.0 1
14 {} {0.84926610566 0.383869782751 0.938390021442} Si13 20 0.0 1
14 {} {0.0990357757036 0.308564824361 0.69332250361} Si14 21 0.0 1
14 {} {0.099702289159 0.386886730491 0.813273281732} Si15 22 0.0 1
14 {} {0.849748151802 0.538121153996 0.947066794709} Si16 23 0.0 1
14 {} {0.103902570254 0.541943202893 0.824471619583} Si17 24 0.0 1
14 {} {0.850531748374 0.463813415111 0.563682115177} Si18 25 0.0 1
14 {} {0.845054696932 0.228740197564 0.942523726182} Si19 26 0.0 1
14 {} {0.0990151934036 0.465867445371 0.692431287919} Si20 27 0.0 1
14 {} {0.0952183836528 0.229636812283 0.815137797273} Si21 28 0.0 1
8 {} {0.363312061642 0.589135713518 0.0461839360681} O5 29 0.0 1
1 {} {0.263290325554 0.593475314668 0.10567087177} H4 30 0.0 1
8 {} {0.138234383965 0.600832063498 0.758747723961} O6 31 0.0 1
1 {} {0.0364661290734 0.620289609805 0.730064156205} H5 32 0.0 1
8 {} {0.334137003574 0.177020099809 0.0409218850661} O7 33 0.0 1
1 {} {0.933028865732 0.173769151671 0.101193889212} H6 34 0.0 1
8 {} {0.0843703127762 0.178722314046 0.714611609803} O8 35 0.0 1
1 {} {0.18362101135 0.17541450028 0.654439527339} H7 36 0.0 1
14 {} {0.348744244351 0.307415349564 0.0636321143236} Si22 37 0.0 1
14 {} {0.34880229328 0.385373025717 0.443597524566} Si23 38 0.0 1
14 {} {0.59868970301 0.307416281122 0.192398017638} Si24 39 0.0 1
14 {} {0.599529968761 0.383557928988 0.318636241269} Si25 40 0.0 1
14 {} {0.354196909265 0.537414672585 0.430706839738} Si26 41 0.0 1
14 {} {0.60713235116 0.538356387441 0.308779111188} Si27 42 0.0 1
14 {} {0.350852325318 0.458345794685 0.0677001567046} Si28 43 0.0 1
14 {} {0.345029592225 0.229388352099 0.441822916652} Si29 44 0.0 1
14 {} {0.601241739354 0.459114921662 0.193209335853} Si30 45 0.0 1
14 {} {0.595095770317 0.22898168305 0.314210008998} Si31 46 0.0 1
8 {} {0.851873866436 0.593583857745 0.528939731941} O9 47 0.0 1
1 {} {0.940979999153 0.620787049214 0.518554530179} H8 48 0.0 1
8 {} {0.613315299309 0.590844301184 0.212965048836} O10 49 0.0 1
1 {} {0.513307061319 0.593360573671 0.152227831984} H9 50 0.0 1
8 {} {0.834135242986 0.178127438638 0.541159004943} O11 51 0.0 1
1 {} {0.433320535812 0.174759259662 0.601180472078} H10 52 0.0 1
8 {} {0.584309060713 0.177204461423 0.216113952817} O12 53 0.0 1
1 {} {0.683100086864 0.173908624093 0.155737272382} H11 54 0.0 1
14 {} {0.348643393013 0.307884317905 0.564845577708} Si32 55 0.0 1
14 {} {0.34968731857 0.383995812672 0.938985603937} Si33 56 0.0 1
14 {} {0.598721800074 0.3082190259 0.692829832719} Si34 57 0.0 1
14 {} {0.599238427535 0.386143697918 0.813106439888} Si35 58 0.0 1
14 {} {0.349134951692 0.536468809726 0.951488596664} Si36 59 0.0 1
14 {} {0.59592896494 0.539673466609 0.824040052239} Si37 60 0.0 1
14 {} {0.349015884824 0.463586667739 0.564689125754} Si38 61 0.0 1
14 {} {0.345174260626 0.228724547793 0.942643013664} Si39 62 0.0 1
14 {} {0.600013638157 0.464482120064 0.690870416637} Si40 63 0.0 1
14 {} {0.595039815861 0.229479837239 0.814956576402} Si41 64 0.0 1
8 {} {0.860936726282 0.590253482187 0.0441476226179} O13 65 0.0 1
1 {} {0.761925406873 0.5938059271 0.105184841144} H12 66 0.0 1
8 {} {0.589679842827 0.595811359649 0.741063549041} O14 67 0.0 1
14 {} {0.608511772949 0.659083172445 0.735721587475} Si42 68 0.0 1
8 {} {0.834212831353 0.177048350136 0.040816700957} O15 69 0.0 1
1 {} {0.432968441036 0.173794870132 0.10128376831} H13 70 0.0 1
8 {} {0.584211130684 0.178435600277 0.714822671337} O16 71 0.0 1
1 {} {0.683400516827 0.17525614151 0.654559653681} H14 72 0.0 1
7 {} {0.480981528049 0.685734501588 0.615499849382} N 73 0.0 1
1 {} {0.423968090202 0.754549926195 0.66176651374} H16 74 0.0 1
9 {} {0.805377812368 0.678413188108 0.717653713107} F4 75 0.0 1
9 {} {0.341884576537 0.679807145011 0.382738298035} F5 76 0.0 1
9 {} {0.543884003055 0.683666052951 0.862646021861} F3 77 0.0 1
9 {} {0.13458969305 0.670974009452 0.562074371552} F1 78 0.0 1
9 {} {0.414921589496 0.791623916561 0.681685446228} F2 79 0.0 1
9 {} {0.602391506571 0.714404675442 0.534487077766} 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