iterations/neb0_image01_iter26.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847819675017 0.306660838575 0.0634021438991} Si1 1 0.0 1
14 {} {0.848045018225 0.385022250773 0.444753282841} Si2 2 0.0 1
14 {} {0.0976877040951 0.306687092258 0.193223403466} Si3 3 0.0 1
14 {} {0.0979665450257 0.382910806032 0.318078453071} Si4 4 0.0 1
14 {} {0.853512397835 0.540673268373 0.434812911988} Si5 5 0.0 1
14 {} {0.103383486687 0.53712653606 0.308822152157} Si6 6 0.0 1
14 {} {0.849199043406 0.457945093413 0.0650001001551} Si7 7 0.0 1
14 {} {0.844239067814 0.22885298966 0.441958804788} Si8 8 0.0 1
14 {} {0.0991265810712 0.458142635435 0.193094907254} Si9 9 0.0 1
14 {} {0.0942639600386 0.228205126353 0.31425142007} Si10 10 0.0 1
8 {} {0.3645972558 0.593552766097 0.517762554352} O1 11 0.0 1
14 {} {0.345227429922 0.657301202588 0.521335949503} Si11 12 0.0 1
8 {} {0.111472427533 0.589527011522 0.21293051598} O2 13 0.0 1
1 {} {0.0117032305804 0.593077623326 0.152565949171} H1 14 0.0 1
8 {} {0.333373217432 0.177633058294 0.541587238732} O3 15 0.0 1
1 {} {0.932624537495 0.174520226515 0.601987736402} H2 16 0.0 1
8 {} {0.0831819864529 0.176555227236 0.216030480007} O4 17 0.0 1
1 {} {0.18221398237 0.173091031326 0.155861347666} H3 18 0.0 1
14 {} {0.847718455844 0.307308299346 0.564224042847} Si12 19 0.0 1
14 {} {0.849064464071 0.383024377569 0.938987461218} Si13 20 0.0 1
14 {} {0.0977980889625 0.307375156248 0.693135155314} Si14 21 0.0 1
14 {} {0.0989187670163 0.385262886407 0.812015017402} Si15 22 0.0 1
14 {} {0.849081293524 0.536725542571 0.948845162166} Si16 23 0.0 1
14 {} {0.0981612296534 0.540638207149 0.82262734837} Si17 24 0.0 1
14 {} {0.849725535285 0.46387209945 0.562878695516} Si18 25 0.0 1
14 {} {0.844176871878 0.22810285046 0.942726133174} Si19 26 0.0 1
14 {} {0.0986112617265 0.464024025773 0.693334447279} Si20 27 0.0 1
14 {} {0.094187237726 0.228873200955 0.814999455386} Si21 28 0.0 1
8 {} {0.360904098738 0.588579905025 0.0460797833885} O5 29 0.0 1
1 {} {0.261244120098 0.593131344914 0.106033249135} H4 30 0.0 1
8 {} {0.111324859262 0.596724701509 0.74203217136} O6 31 0.0 1
1 {} {0.0176211432524 0.621219086242 0.73986600936} H5 32 0.0 1
8 {} {0.333144867191 0.176433755452 0.0411006145368} O7 33 0.0 1
1 {} {0.932304400446 0.173152686274 0.101412395327} H6 34 0.0 1
8 {} {0.0833860271815 0.177865331801 0.714984849054} O8 35 0.0 1
1 {} {0.182715546841 0.174533130799 0.654883214774} H7 36 0.0 1
14 {} {0.347611961263 0.306612604066 0.0634138370383} Si22 37 0.0 1
14 {} {0.348389123979 0.384821728254 0.444406764095} Si23 38 0.0 1
14 {} {0.597717950027 0.306553128369 0.193011317488} Si24 39 0.0 1
14 {} {0.598474386271 0.382753731652 0.31775113432} Si25 40 0.0 1
14 {} {0.355626800265 0.539363216057 0.433577724977} Si26 41 0.0 1
14 {} {0.605175807245 0.536893490801 0.307328299811} Si27 42 0.0 1
14 {} {0.348766639239 0.45785968005 0.0655280195062} Si28 43 0.0 1
14 {} {0.344392483543 0.228757906775 0.441914476852} Si29 44 0.0 1
14 {} {0.599546323813 0.457900992015 0.192510356931} Si30 45 0.0 1
14 {} {0.594327538111 0.228083941559 0.314023804783} Si31 46 0.0 1
8 {} {0.842627795711 0.59580187924 0.517295507131} O9 47 0.0 1
1 {} {0.939924131032 0.620827656777 0.518495906593} H8 48 0.0 1
8 {} {0.61359912064 0.588779130279 0.210441342588} O10 49 0.0 1
1 {} {0.512446444448 0.592823235424 0.151275727174} H9 50 0.0 1
8 {} {0.833340204001 0.177786576473 0.541792809923} O11 51 0.0 1
1 {} {0.432572788509 0.174359140358 0.60182541211} H10 52 0.0 1
8 {} {0.583371350568 0.1764008247 0.21590055353} O12 53 0.0 1
1 {} {0.682300327662 0.172989281952 0.155622816115} H11 54 0.0 1
14 {} {0.347843873252 0.307188056579 0.564241904034} Si32 55 0.0 1
14 {} {0.348444917351 0.383018441159 0.939247346677} Si33 56 0.0 1
14 {} {0.597820801529 0.307387242784 0.693290387305} Si34 57 0.0 1
14 {} {0.598748416377 0.38520876022 0.812577569795} Si35 58 0.0 1
14 {} {0.347292949194 0.536506082021 0.94987671302} Si36 59 0.0 1
14 {} {0.596603587259 0.539093299041 0.824331882313} Si37 60 0.0 1
14 {} {0.349134877593 0.463373717695 0.563734522145} Si38 61 0.0 1
14 {} {0.344027308617 0.228057385282 0.942812552577} Si39 62 0.0 1
14 {} {0.599641027384 0.46366716003 0.692824319863} Si40 63 0.0 1
14 {} {0.594093073272 0.228860633167 0.815139756273} Si41 64 0.0 1
8 {} {0.862061770561 0.58913273378 0.0444474582812} O13 65 0.0 1
1 {} {0.762048175981 0.593145415663 0.104645892513} H12 66 0.0 1
8 {} {0.591252367694 0.594154801118 0.742661414606} O14 67 0.0 1
14 {} {0.603911323576 0.658119900371 0.740844991533} Si42 68 0.0 1
8 {} {0.833392900271 0.176503495162 0.0410836007379} O15 69 0.0 1
1 {} {0.432192423576 0.173005133312 0.101276396465} H13 70 0.0 1
8 {} {0.583309119755 0.177888626635 0.715038190484} O16 71 0.0 1
1 {} {0.682661753254 0.174610875411 0.654912080678} H14 72 0.0 1
7 {} {0.470285578814 0.68416085907 0.633207054588} N 73 0.0 1
1 {} {0.458251783214 0.724782808687 0.640072457094} H16 74 0.0 1
9 {} {0.808701549276 0.672246436649 0.721342133807} F4 75 0.0 1
9 {} {0.391925062511 0.679951498889 0.387281718018} F5 76 0.0 1
9 {} {0.561805486665 0.681130142386 0.875104057923} F3 77 0.0 1
9 {} {0.140182846103 0.670731954564 0.537785276844} F1 78 0.0 1
9 {} {0.422374154481 0.793372361381 0.667133365199} F2 79 0.0 1
9 {} {0.578098547046 0.795436971347 0.565597906396} 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
73 72 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
2 0 0 0
38 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
79 78 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 72 73 {0 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 2 {1 0 0} 0
22 0 38 {0 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 78 79 {0 0 0} 0
68 63 61 {0 0 0} 0
69 55 42 {0 0 1} 0
70 38 36 {0 0 0} 0
71 30 31 {0 0 0} 0
72 26 24 {-1 0 0} 0
73 64 65 {0 0 0} 0
74 9 43 {0 0 0} 0
75 76 67 {0 0 0} 0
76 1 18 {0 0 0} 0
77 8 3 {0 0 0} 0
78 7 9 {1 0 0} 0
79 55 21 {0 0 0} 0
80 19 6 {0 0 1} 0
81 44 42 {0 0 0} 0
82 36 2 {0 0 0} 0
83 56 63 {0 0 0} 0
84 41 44 {0 0 0} 0
85 70 71 {0 0 0} 0
86 16 9 {0 0 0} 0
87 2 9 {0 0 0} 0
88 69 32 {0 0 0} 0
89 39 37 {0 0 0} 0
90 22 64 {0 0 1} 0
91 27 34 {0 0 0} 0
92 20 18 {-1 0 0} 0
93 55 36 {0 0 1} 0
94 43 14 {0 0 0} 0
95 46 4 {0 0 0} 0
96 23 30 {0 0 0} 0
97 60 37 {0 0 0} 0
98 12 5 {0 0 0} 0
99 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