iterations/neb0_image08_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849376314352 0.307662611374 0.0627961933618} Si1 1 0.0 1
14 {} {0.849933644244 0.385166892494 0.444471924549} Si2 2 0.0 1
14 {} {0.0993312569196 0.307444467322 0.192762797645} Si3 3 0.0 1
14 {} {0.0995702749848 0.383452990178 0.317924268336} Si4 4 0.0 1
14 {} {0.858927448242 0.541968684806 0.438490841816} Si5 5 0.0 1
14 {} {0.105029560167 0.538249633336 0.30662789154} Si6 6 0.0 1
14 {} {0.849951067038 0.458667953 0.0660670769486} Si7 7 0.0 1
14 {} {0.845580095625 0.229759589065 0.442218095076} Si8 8 0.0 1
14 {} {0.100261753519 0.458835659819 0.193861029998} Si9 9 0.0 1
14 {} {0.0954159471884 0.229014731548 0.313744252191} Si10 10 0.0 1
8 {} {0.361215575479 0.595016897973 0.517814774776} O1 11 0.0 1
14 {} {0.351927275555 0.661780067976 0.516372033179} Si11 12 0.0 1
8 {} {0.112302368624 0.589463864545 0.209018189212} O2 13 0.0 1
1 {} {0.0119211865997 0.593847333724 0.149526803379} H1 14 0.0 1
8 {} {0.334652108098 0.178235649408 0.540602609922} O3 15 0.0 1
1 {} {0.933549741081 0.175139978206 0.601172955284} H2 16 0.0 1
8 {} {0.0843054009668 0.177298752404 0.215951617807} O4 17 0.0 1
1 {} {0.183295687596 0.173745583703 0.155796914388} H3 18 0.0 1
14 {} {0.849727537791 0.308000306134 0.564966699966} Si12 19 0.0 1
14 {} {0.849853420407 0.384242068984 0.938832477436} Si13 20 0.0 1
14 {} {0.0996940701664 0.309204283044 0.694270632604} Si14 21 0.0 1
14 {} {0.10039739582 0.387770512367 0.81257586634} Si15 22 0.0 1
14 {} {0.851044651578 0.53731091452 0.950941934826} Si16 23 0.0 1
14 {} {0.101876948174 0.54281008843 0.822655409297} Si17 24 0.0 1
14 {} {0.850894871466 0.464117290434 0.56131668198} Si18 25 0.0 1
14 {} {0.845606525814 0.229028065466 0.942628548655} Si19 26 0.0 1
14 {} {0.100569674218 0.46666581447 0.691581264207} Si20 27 0.0 1
14 {} {0.0957894376561 0.23015964677 0.814894268043} Si21 28 0.0 1
8 {} {0.36416166645 0.588940045465 0.0469328763178} O5 29 0.0 1
1 {} {0.263554410966 0.594098679756 0.106272903444} H4 30 0.0 1
8 {} {0.121246861752 0.603705864272 0.778489050244} O6 31 0.0 1
1 {} {0.0913284195003 0.624306615377 0.704415721428} H5 32 0.0 1
8 {} {0.334490236334 0.177507931005 0.0410769106698} O7 33 0.0 1
1 {} {0.933555672128 0.173888829719 0.101050538346} H6 34 0.0 1
8 {} {0.0846321817153 0.179541086347 0.714041237561} O8 35 0.0 1
1 {} {0.184168085729 0.175763228926 0.654251688304} H7 36 0.0 1
14 {} {0.349212671238 0.307696180085 0.0627813883758} Si22 37 0.0 1
14 {} {0.349450060779 0.385960735046 0.444553729626} Si23 38 0.0 1
14 {} {0.599229707548 0.307818493583 0.192689784421} Si24 39 0.0 1
14 {} {0.59987804285 0.383777346783 0.318437143364} Si25 40 0.0 1
14 {} {0.356466617895 0.542191362017 0.434205869822} Si26 41 0.0 1
14 {} {0.608668523921 0.539805845564 0.308809453229} Si27 42 0.0 1
14 {} {0.352209710312 0.458534165935 0.0679735048351} Si28 43 0.0 1
14 {} {0.345405587662 0.22970133876 0.442043523314} Si29 44 0.0 1
14 {} {0.602612190432 0.459770190624 0.196139843946} Si30 45 0.0 1
14 {} {0.595541527042 0.229385361231 0.313870009851} Si31 46 0.0 1
8 {} {0.86909460512 0.591592114138 0.535905054421} O9 47 0.0 1
1 {} {0.945270864419 0.622599794789 0.524499256986} H8 48 0.0 1
8 {} {0.615703510914 0.591003721245 0.21125947708} O10 49 0.0 1
1 {} {0.51411334543 0.594992168024 0.152510549617} H9 50 0.0 1
8 {} {0.834381328211 0.178370832792 0.540925087805} O11 51 0.0 1
1 {} {0.433754840371 0.174715134512 0.600774713226} H10 52 0.0 1
8 {} {0.584677667957 0.177744581196 0.215853522645} O12 53 0.0 1
1 {} {0.683675737114 0.174157386469 0.155711842352} H11 54 0.0 1
14 {} {0.349052038316 0.308269308044 0.564345115125} Si32 55 0.0 1
14 {} {0.350301073563 0.384398390832 0.939568211682} Si33 56 0.0 1
14 {} {0.599146617975 0.308459182752 0.693578135425} Si34 57 0.0 1
14 {} {0.599751661233 0.386498910048 0.812450588195} Si35 58 0.0 1
14 {} {0.351683836775 0.536767018609 0.952904494063} Si36 59 0.0 1
14 {} {0.599647258416 0.540664443231 0.821315412534} Si37 60 0.0 1
14 {} {0.350606027455 0.465221947497 0.560979741077} Si38 61 0.0 1
14 {} {0.345784381737 0.229021357748 0.942753390632} Si39 62 0.0 1
14 {} {0.600421518504 0.464788185009 0.691454585215} Si40 63 0.0 1
14 {} {0.595585503559 0.22974251876 0.814646204921} Si41 64 0.0 1
8 {} {0.861084641242 0.589748814565 0.04449939857} O13 65 0.0 1
1 {} {0.761875723452 0.594589765086 0.10527877128} H12 66 0.0 1
8 {} {0.596679722762 0.59627870519 0.745755817367} O14 67 0.0 1
14 {} {0.589952714577 0.661756838033 0.747594480968} Si42 68 0.0 1
8 {} {0.834563073792 0.177502426879 0.0409078588107} O15 69 0.0 1
1 {} {0.433506069297 0.174004885508 0.101233293217} H13 70 0.0 1
8 {} {0.584532418283 0.178900111655 0.714448125299} O16 71 0.0 1
1 {} {0.683856218656 0.175388833455 0.654392183065} H14 72 0.0 1
7 {} {0.437904174251 0.688453300953 0.652609863401} N 73 0.0 1
1 {} {0.4355637848 0.752276214889 0.658515276005} H16 74 0.0 1
9 {} {0.785291597404 0.679653608713 0.718071107959} F4 75 0.0 1
9 {} {0.275324122281 0.680843425747 0.383876642763} F5 76 0.0 1
9 {} {0.551477948355 0.678729553119 0.886909935384} F3 77 0.0 1
9 {} {0.14085169901 0.663706742099 0.575551288278} F1 78 0.0 1
9 {} {0.436169519269 0.791636721507 0.658628988451} F2 79 0.0 1
9 {} {0.556944063163 0.675503733758 0.466623717656} 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
79 11 0 0
45 38 0 0
21 19 0 0
78 73 0 0
3 1 0 0
27 20 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 1
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 1
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 11 79 {0 0 0} 0
2 45 38 {0 0 0} 0
3 19 21 {1 0 0} 0
4 73 78 {0 0 0} 0
5 3 1 {-1 0 0} 0
6 20 27 {0 0 0} 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 33 68 {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 70 71 {0 0 0} 0
83 16 9 {0 0 0} 0
84 2 9 {0 0 0} 0
85 69 32 {0 0 0} 0
86 39 37 {0 0 0} 0
87 22 64 {0 0 1} 0
88 27 34 {0 0 0} 0
89 20 18 {-1 0 0} 0
90 55 36 {0 0 1} 0
91 43 14 {0 0 0} 0
92 46 4 {0 0 0} 0
93 23 30 {0 0 0} 0
94 60 37 {0 0 0} 0
95 12 5 {0 0 0} 0
96 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