./iterations/neb0_image06_iter22.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 {} {0.848953024487 0.307547563017 0.0629538360034} Si1 1 0.0 1
14 {} {0.849492347935 0.385219227599 0.444497118113} Si2 2 0.0 1
14 {} {0.098845194441 0.307304662439 0.192479521445} Si3 3 0.0 1
14 {} {0.0988668122434 0.383419143907 0.317603310283} Si4 4 0.0 1
14 {} {0.858051350168 0.541849748274 0.437127605522} Si5 5 0.0 1
14 {} {0.102747364411 0.537455261245 0.306403108608} Si6 6 0.0 1
14 {} {0.847363784664 0.458909306386 0.0664346467178} Si7 7 0.0 1
14 {} {0.845294871573 0.229658970199 0.442013025748} Si8 8 0.0 1
14 {} {0.0993255205307 0.458484390259 0.191851391428} Si9 9 0.0 1
14 {} {0.0951204708292 0.228899794354 0.314005306671} Si10 10 0.0 1
8 {} {0.354961876466 0.594535250571 0.518580584654} O1 11 0.0 1
14 {} {0.324976269177 0.658076000493 0.522273226676} Si11 12 0.0 1
8 {} {0.112009743334 0.589785940604 0.210700582639} O2 13 0.0 1
1 {} {0.0127621365462 0.59366090463 0.150163321715} H1 14 0.0 1
8 {} {0.334297528407 0.177957753896 0.540725406663} O3 15 0.0 1
1 {} {0.933327470781 0.175099839616 0.601326712038} H2 16 0.0 1
8 {} {0.08398986083 0.177162204245 0.215983885457} O4 17 0.0 1
1 {} {0.183049282953 0.173699819082 0.155838273506} H3 18 0.0 1
14 {} {0.849352998576 0.307944611861 0.56495862963} Si12 19 0.0 1
14 {} {0.849293914318 0.384265618415 0.939205126012} Si13 20 0.0 1
14 {} {0.0990823521903 0.308805696534 0.694055808841} Si14 21 0.0 1
14 {} {0.0999988977215 0.387090141045 0.812703385269} Si15 22 0.0 1
14 {} {0.849286238468 0.53714690803 0.948812160023} Si16 23 0.0 1
14 {} {0.0998401125017 0.542267870543 0.824801947639} Si17 24 0.0 1
14 {} {0.850832601659 0.464069566949 0.561563794592} Si18 25 0.0 1
14 {} {0.8453573736 0.22888604228 0.94247830571} Si19 26 0.0 1
14 {} {0.0998343038686 0.464988979808 0.690540732737} Si20 27 0.0 1
14 {} {0.0954546012991 0.22995711496 0.81500541817} Si21 28 0.0 1
8 {} {0.363352865307 0.589112649278 0.0464002846961} O5 29 0.0 1
1 {} {0.263011921148 0.593628963208 0.105780928618} H4 30 0.0 1
8 {} {0.126269349544 0.602154833143 0.770560698011} O6 31 0.0 1
1 {} {0.0642827332415 0.624501243701 0.715540262022} H5 32 0.0 1
8 {} {0.334152651449 0.177296340616 0.0410622263782} O7 33 0.0 1
1 {} {0.933270020608 0.173842938335 0.10114191475} H6 34 0.0 1
8 {} {0.0843516906109 0.179210860029 0.7142368754} O8 35 0.0 1
1 {} {0.183871801356 0.175603704055 0.654375213112} H7 36 0.0 1
14 {} {0.348982699762 0.307539263279 0.0630691578717} Si22 37 0.0 1
14 {} {0.349543660473 0.384798739656 0.443635130318} Si23 38 0.0 1
14 {} {0.59901199408 0.307713112393 0.192467037027} Si24 39 0.0 1
14 {} {0.600016162725 0.383767887462 0.318005745621} Si25 40 0.0 1
14 {} {0.352697437521 0.539687597601 0.432732538354} Si26 41 0.0 1
14 {} {0.607074362197 0.539642463116 0.31022652022} Si27 42 0.0 1
14 {} {0.352570213591 0.458826832072 0.0680008866885} Si28 43 0.0 1
14 {} {0.345146585215 0.229376220914 0.441826710206} Si29 44 0.0 1
14 {} {0.601151211734 0.459936321597 0.196815900873} Si30 45 0.0 1
14 {} {0.595268566756 0.229219629966 0.314086463918} Si31 46 0.0 1
8 {} {0.859254870042 0.593223995854 0.532286676337} O9 47 0.0 1
1 {} {0.947062317265 0.62092241549 0.526118911798} H8 48 0.0 1
8 {} {0.613946913891 0.590988837273 0.211657795147} O10 49 0.0 1
1 {} {0.514272785044 0.594259999129 0.150834948146} H9 50 0.0 1
8 {} {0.834090689188 0.178314749285 0.541102798181} O11 51 0.0 1
1 {} {0.433383140773 0.174650850796 0.601002892236} H10 52 0.0 1
8 {} {0.58438307254 0.177533848341 0.215911650162} O12 53 0.0 1
1 {} {0.683374107157 0.174012658752 0.155722216591} H11 54 0.0 1
14 {} {0.348651523467 0.307664649256 0.564870333695} Si32 55 0.0 1
14 {} {0.350321458416 0.384337748043 0.939757724013} Si33 56 0.0 1
14 {} {0.598956898462 0.308265575287 0.693270441592} Si34 57 0.0 1
14 {} {0.599706006412 0.386341998025 0.812138709707} Si35 58 0.0 1
14 {} {0.350821622957 0.536906769549 0.950572005863} Si36 59 0.0 1
14 {} {0.598854096892 0.53976901925 0.824926371279} Si37 60 0.0 1
14 {} {0.350735730437 0.463274841029 0.562833979154} Si38 61 0.0 1
14 {} {0.345380226417 0.228887715531 0.942640200262} Si39 62 0.0 1
14 {} {0.601041756073 0.464725686321 0.691208257084} Si40 63 0.0 1
14 {} {0.595302697337 0.229618227343 0.814920283542} Si41 64 0.0 1
8 {} {0.862420372023 0.589766622115 0.0438054070582} O13 65 0.0 1
1 {} {0.763455415217 0.59375826426 0.104361702043} H12 66 0.0 1
8 {} {0.592500216821 0.595472339857 0.742810809188} O14 67 0.0 1
14 {} {0.604955509949 0.659442195395 0.743295224972} Si42 68 0.0 1
8 {} {0.834257088128 0.177315167954 0.0409457352293} O15 69 0.0 1
1 {} {0.433237488526 0.173898678367 0.101206537484} H13 70 0.0 1
8 {} {0.584172594026 0.178734207336 0.714542598951} O16 71 0.0 1
1 {} {0.683564591896 0.175363558578 0.654479566856} H14 72 0.0 1
7 {} {0.464045605687 0.685093208771 0.630520030363} N 73 0.0 1
1 {} {0.437503371593 0.74975274878 0.65137431359} H16 74 0.0 1
9 {} {0.801195040621 0.6789524525 0.719487306356} F4 75 0.0 1
9 {} {0.315427792305 0.676827153362 0.382024454871} F5 76 0.0 1
9 {} {0.545614848855 0.681130899588 0.875803669444} F3 77 0.0 1
9 {} {0.123782885506 0.667902416025 0.573641050286} F1 78 0.0 1
9 {} {0.433568750132 0.788085454278 0.66365814655} F2 79 0.0 1
9 {} {0.581006960379 0.70923143125 0.505467925875} 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