./iterations/neb0_image08_iter39.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 {} {0.849323115376 0.307746477158 0.0627096991115} Si1 1 0.0 1
14 {} {0.849913206124 0.385211753484 0.444385763852} Si2 2 0.0 1
14 {} {0.0992261512233 0.307484000013 0.192625694953} Si3 3 0.0 1
14 {} {0.0992278383832 0.383501279711 0.317695733169} Si4 4 0.0 1
14 {} {0.858428874718 0.542156974289 0.438517656091} Si5 5 0.0 1
14 {} {0.104715523282 0.538033497121 0.306568288043} Si6 6 0.0 1
14 {} {0.848525503156 0.458804062317 0.0662598828577} Si7 7 0.0 1
14 {} {0.845614959233 0.229798073412 0.442172678212} Si8 8 0.0 1
14 {} {0.0997645403583 0.458686053276 0.192902012127} Si9 9 0.0 1
14 {} {0.0953889855517 0.229057500181 0.313734058123} Si10 10 0.0 1
8 {} {0.359371014461 0.59554523769 0.516000083077} O1 11 0.0 1
14 {} {0.348015084072 0.662427136103 0.517915565484} Si11 12 0.0 1
8 {} {0.112586930352 0.589428500891 0.209141073198} O2 13 0.0 1
1 {} {0.0124579283033 0.594011301665 0.149577702387} H1 14 0.0 1
8 {} {0.334615367333 0.178107435995 0.540539486341} O3 15 0.0 1
1 {} {0.933543966043 0.175188294315 0.601165192788} H2 16 0.0 1
8 {} {0.0842945653991 0.177334072722 0.215950660515} O4 17 0.0 1
1 {} {0.183297809321 0.173790608897 0.155809266451} H3 18 0.0 1
14 {} {0.849771857371 0.308048530383 0.564989514439} Si12 19 0.0 1
14 {} {0.849569201201 0.38436665338 0.93901371077} Si13 20 0.0 1
14 {} {0.0995354725873 0.309196947575 0.694373446867} Si14 21 0.0 1
14 {} {0.100268091239 0.387697501503 0.813037424835} Si15 22 0.0 1
14 {} {0.851510308215 0.537210427328 0.950678719289} Si16 23 0.0 1
14 {} {0.101928768892 0.542467653833 0.822237379063} Si17 24 0.0 1
14 {} {0.850887140878 0.464206283693 0.560662547975} Si18 25 0.0 1
14 {} {0.845624723801 0.22907205633 0.942585981196} Si19 26 0.0 1
14 {} {0.100549938591 0.466341250759 0.691253861713} Si20 27 0.0 1
14 {} {0.0957574106492 0.230186644945 0.814937895023} Si21 28 0.0 1
8 {} {0.363968675587 0.58912837971 0.0466450630995} O5 29 0.0 1
1 {} {0.263489824267 0.593967675404 0.106307111297} H4 30 0.0 1
8 {} {0.11704281062 0.603795323304 0.7795786427} O6 31 0.0 1
1 {} {0.0915263491604 0.625014995182 0.705098850426} H5 32 0.0 1
8 {} {0.33451116263 0.177564288912 0.0410669512241} O7 33 0.0 1
1 {} {0.933560733631 0.173949230943 0.101063199319} H6 34 0.0 1
8 {} {0.0846471741671 0.179601276854 0.714012125437} O8 35 0.0 1
1 {} {0.184204261859 0.175816751468 0.654235817115} H7 36 0.0 1
14 {} {0.349285298399 0.307773140375 0.0627985065708} Si22 37 0.0 1
14 {} {0.349673285151 0.385382949592 0.44371029073} Si23 38 0.0 1
14 {} {0.599358604131 0.307916663717 0.192566222662} Si24 39 0.0 1
14 {} {0.600304330795 0.383813609262 0.318269821} Si25 40 0.0 1
14 {} {0.354895474718 0.541981633302 0.434520617162} Si26 41 0.0 1
14 {} {0.606871228132 0.540251266037 0.31015715448} Si27 42 0.0 1
14 {} {0.352782979883 0.458773018232 0.0682179677923} Si28 43 0.0 1
14 {} {0.345354932741 0.229564689037 0.441967330054} Si29 44 0.0 1
14 {} {0.602149320271 0.460132948184 0.197241677642} Si30 45 0.0 1
14 {} {0.595563936305 0.229484457699 0.313882244678} Si31 46 0.0 1
8 {} {0.868037391567 0.591825642134 0.536061700766} O9 47 0.0 1
1 {} {0.947991596367 0.621990125968 0.527461946825} H8 48 0.0 1
8 {} {0.615245893419 0.591204994284 0.211592413631} O10 49 0.0 1
1 {} {0.514450117307 0.594932154294 0.151973501111} H9 50 0.0 1
8 {} {0.834371400309 0.178420248621 0.540911547865} O11 51 0.0 1
1 {} {0.433688713311 0.174690293069 0.600779804299} H10 52 0.0 1
8 {} {0.584728092373 0.177828309399 0.215907578527} O12 53 0.0 1
1 {} {0.683678641357 0.174222697951 0.155740236091} H11 54 0.0 1
14 {} {0.34897426498 0.30797223264 0.564678124312} Si32 55 0.0 1
14 {} {0.350638256116 0.3845913028 0.939694206854} Si33 56 0.0 1
14 {} {0.599249743316 0.308510985502 0.693561935839} Si34 57 0.0 1
14 {} {0.599979517592 0.386544742576 0.812400885101} Si35 58 0.0 1
14 {} {0.351852614144 0.53692851312 0.952596848521} Si36 59 0.0 1
14 {} {0.600096739859 0.54083454963 0.820923799992} Si37 60 0.0 1
14 {} {0.350990642296 0.464867609316 0.560872526418} Si38 61 0.0 1
14 {} {0.345783617401 0.229068225786 0.942714935101} Si39 62 0.0 1
14 {} {0.600998260904 0.464709994859 0.691383211803} Si40 63 0.0 1
14 {} {0.595620791455 0.229802734462 0.814687734903} Si41 64 0.0 1
8 {} {0.861391781667 0.589806757604 0.0439577540416} O13 65 0.0 1
1 {} {0.762648791065 0.594403401263 0.105169564495} H12 66 0.0 1
8 {} {0.597400376142 0.596218708515 0.744999145207} O14 67 0.0 1
14 {} {0.59274536637 0.661317896118 0.746336232093} Si42 68 0.0 1
8 {} {0.834583310463 0.177566797188 0.0409081399464} O15 69 0.0 1
1 {} {0.433525295567 0.17407147657 0.101221920326} H13 70 0.0 1
8 {} {0.584477829567 0.178972805369 0.714425876561} O16 71 0.0 1
1 {} {0.683826093378 0.175470491677 0.654379800845} H14 72 0.0 1
7 {} {0.439927407174 0.688061048353 0.652077848667} N 73 0.0 1
1 {} {0.439025762406 0.75143808376 0.654238805002} H16 74 0.0 1
9 {} {0.788692893809 0.679356586444 0.719586553053} F4 75 0.0 1
9 {} {0.274327654474 0.679741649496 0.383996402416} F5 76 0.0 1
9 {} {0.548973105708 0.67952863277 0.883734674027} F3 77 0.0 1
9 {} {0.14109623902 0.664670281571 0.577397863564} F1 78 0.0 1
9 {} {0.435654185131 0.790303111493 0.659674353798} F2 79 0.0 1
9 {} {0.558465686397 0.675542706791 0.469422915114} 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