iterations/neb0_image03_iter29.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848348073454 0.307121213537 0.0629911758096} Si1 1 0.0 1
14 {} {0.848715148684 0.385136622103 0.444556326209} Si2 2 0.0 1
14 {} {0.0982861301476 0.307010889237 0.192934995644} Si3 3 0.0 1
14 {} {0.0984846330255 0.383133403309 0.317913349666} Si4 4 0.0 1
14 {} {0.855888846519 0.541392523883 0.436441846481} Si5 5 0.0 1
14 {} {0.103656099322 0.537387811521 0.30754015949} Si6 6 0.0 1
14 {} {0.848557871278 0.458297447883 0.0656430749006} Si7 7 0.0 1
14 {} {0.844882382613 0.229303186334 0.442121583705} Si8 8 0.0 1
14 {} {0.0993593776238 0.458299995572 0.192782404564} Si9 9 0.0 1
14 {} {0.09476298726 0.228572153511 0.313986334365} Si10 10 0.0 1
8 {} {0.357985477446 0.594050292302 0.519580201978} O1 11 0.0 1
14 {} {0.332761605434 0.657645922003 0.528383891947} Si11 12 0.0 1
8 {} {0.111899127015 0.58955906506 0.211393382481} O2 13 0.0 1
1 {} {0.0120772697889 0.593553416778 0.151160558941} H1 14 0.0 1
8 {} {0.333859507318 0.177818981055 0.541188039135} O3 15 0.0 1
1 {} {0.933053125907 0.174753051629 0.601628454448} H2 16 0.0 1
8 {} {0.0835987636061 0.176912213061 0.215925250433} O4 17 0.0 1
1 {} {0.182696137684 0.173339817137 0.155848534227} H3 18 0.0 1
14 {} {0.848721496532 0.307671415772 0.564537547226} Si12 19 0.0 1
14 {} {0.849099347122 0.383635530872 0.938962174271} Si13 20 0.0 1
14 {} {0.098614403698 0.308100723422 0.69380698368} Si14 21 0.0 1
14 {} {0.0994434414808 0.386179920202 0.812555507585} Si15 22 0.0 1
14 {} {0.848700420883 0.537078802556 0.949326064234} Si16 23 0.0 1
14 {} {0.0989189522611 0.541632533526 0.823107458539} Si17 24 0.0 1
14 {} {0.850093628386 0.464020338205 0.561833113109} Si18 25 0.0 1
14 {} {0.844936421835 0.228511989736 0.942650867441} Si19 26 0.0 1
14 {} {0.0991185923681 0.464864347171 0.692678874479} Si20 27 0.0 1
14 {} {0.0949650711189 0.22940865757 0.814899382515} Si21 28 0.0 1
8 {} {0.362230780803 0.588775883689 0.0465520589305} O5 29 0.0 1
1 {} {0.262097621747 0.593588331209 0.106233054181} H4 30 0.0 1
8 {} {0.126309952658 0.598678508594 0.753873639334} O6 31 0.0 1
1 {} {0.0357278822652 0.623998187409 0.730251985436} H5 32 0.0 1
8 {} {0.333704173934 0.176953822255 0.0411357279071} O7 33 0.0 1
1 {} {0.932868174285 0.173445817282 0.101255170875} H6 34 0.0 1
8 {} {0.0839011942292 0.178601053312 0.714498884423} O8 35 0.0 1
1 {} {0.183379399381 0.175024605488 0.654594500355} H7 36 0.0 1
14 {} {0.348321659341 0.307098319524 0.0630459697501} Si22 37 0.0 1
14 {} {0.349046589693 0.384855854767 0.44404486027} Si23 38 0.0 1
14 {} {0.598370381641 0.307138201091 0.192865260317} Si24 39 0.0 1
14 {} {0.599227417411 0.383200686893 0.317893309503} Si25 40 0.0 1
14 {} {0.354315477384 0.540626799706 0.434964915071} Si26 41 0.0 1
14 {} {0.605763625815 0.538528858416 0.309021272383} Si27 42 0.0 1
14 {} {0.350706413273 0.458264032067 0.0666535814653} Si28 43 0.0 1
14 {} {0.344862382249 0.229064563694 0.441983041856} Si29 44 0.0 1
14 {} {0.600505309144 0.458943702317 0.194880077029} Si30 45 0.0 1
14 {} {0.594910172894 0.228689615365 0.313953568121} Si31 46 0.0 1
8 {} {0.852702426833 0.594369376781 0.525674852902} O9 47 0.0 1
1 {} {0.944375907869 0.621431139797 0.522616361627} H8 48 0.0 1
8 {} {0.614356885139 0.589783460118 0.210739280003} O10 49 0.0 1
1 {} {0.513435826972 0.593883432496 0.151270623714} H9 50 0.0 1
8 {} {0.833739876918 0.178114345686 0.541499277308} O11 51 0.0 1
1 {} {0.433052809357 0.174430152692 0.601373620863} H10 52 0.0 1
8 {} {0.583896839436 0.177046430945 0.215845594784} O12 53 0.0 1
1 {} {0.68290837763 0.173469718559 0.155689075772} H11 54 0.0 1
14 {} {0.348370051014 0.307427306814 0.564459189405} Si32 55 0.0 1
14 {} {0.349542981948 0.38371328726 0.939433372161} Si33 56 0.0 1
14 {} {0.598521406703 0.307866332876 0.693434136034} Si34 57 0.0 1
14 {} {0.599269844547 0.385838025052 0.812284313989} Si35 58 0.0 1
14 {} {0.348931680801 0.53673372096 0.950696057868} Si36 59 0.0 1
14 {} {0.597322710792 0.540293891743 0.822527335726} Si37 60 0.0 1
14 {} {0.349746502052 0.463629323885 0.562605023823} Si38 61 0.0 1
14 {} {0.344867280523 0.22849572435 0.942764724545} Si39 62 0.0 1
14 {} {0.600147732265 0.464322211543 0.69240900507} Si40 63 0.0 1
14 {} {0.594846836908 0.229254944035 0.814907153942} Si41 64 0.0 1
8 {} {0.862077722297 0.589411052556 0.044534386302} O13 65 0.0 1
1 {} {0.762464625217 0.593821330565 0.104863379934} H12 66 0.0 1
8 {} {0.593868895151 0.595008718123 0.742550656847} O14 67 0.0 1
14 {} {0.59904718356 0.659649425812 0.74248880831} Si42 68 0.0 1
8 {} {0.833855012897 0.176990268953 0.0410774312992} O15 69 0.0 1
1 {} {0.43280100988 0.173416709979 0.101226468982} H13 70 0.0 1
8 {} {0.583756229278 0.178372597665 0.71469317936} O16 71 0.0 1
1 {} {0.683181137804 0.17493216462 0.654675134519} H14 72 0.0 1
7 {} {0.454626332016 0.683337247618 0.640986438551} N 73 0.0 1
1 {} {0.450070619675 0.72695133675 0.643659809845} H16 74 0.0 1
9 {} {0.801837089893 0.674688013313 0.721345791425} F4 75 0.0 1
9 {} {0.362992153139 0.678994494705 0.390502078225} F5 76 0.0 1
9 {} {0.557102127413 0.680552578024 0.878636385073} F3 77 0.0 1
9 {} {0.127109373717 0.668322395477 0.553238295458} F1 78 0.0 1
9 {} {0.441619273465 0.786149855031 0.652838841759} F2 79 0.0 1
9 {} {0.571864965909 0.763864195876 0.522626833144} 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