iterations/neb0_image01_iter34.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 {} {0.84782364986 0.306661776184 0.0634254289191} Si1 1 0.0 1
14 {} {0.848039222269 0.385029122975 0.444734518717} Si2 2 0.0 1
14 {} {0.0976897303583 0.30668597871 0.193200916174} Si3 3 0.0 1
14 {} {0.0979685426975 0.382914594685 0.318095115243} Si4 4 0.0 1
14 {} {0.853433819987 0.540658136034 0.434799382852} Si5 5 0.0 1
14 {} {0.103437528822 0.537170013395 0.308930321823} Si6 6 0.0 1
14 {} {0.849277183062 0.457986410092 0.0649461937564} Si7 7 0.0 1
14 {} {0.844257996862 0.228855489068 0.44194491035} Si8 8 0.0 1
14 {} {0.0991520785168 0.45817039346 0.19309789402} Si9 9 0.0 1
14 {} {0.0942775449282 0.228207438786 0.314256010105} Si10 10 0.0 1
8 {} {0.364264502228 0.593423740931 0.517887516963} O1 11 0.0 1
14 {} {0.345434180034 0.657336193336 0.521091392845} Si11 12 0.0 1
8 {} {0.111465109595 0.589529069325 0.212959656417} O2 13 0.0 1
1 {} {0.0116718284633 0.593067975696 0.152585875734} H1 14 0.0 1
8 {} {0.333396356109 0.177636507566 0.54158727224} O3 15 0.0 1
1 {} {0.932652304901 0.174517291686 0.601974745676} H2 16 0.0 1
8 {} {0.0832058711652 0.176556063245 0.216023344973} O4 17 0.0 1
1 {} {0.182235312772 0.173091842011 0.155851720751} H3 18 0.0 1
14 {} {0.847732179483 0.307306385417 0.564245736715} Si12 19 0.0 1
14 {} {0.84906898896 0.383019703992 0.93896352767} Si13 20 0.0 1
14 {} {0.0978204036045 0.307376085077 0.693092297106} Si14 21 0.0 1
14 {} {0.0989282654623 0.385276906556 0.812089010733} Si15 22 0.0 1
14 {} {0.849309866561 0.536804292079 0.948690913768} Si16 23 0.0 1
14 {} {0.098367879867 0.540639325479 0.822514999447} Si17 24 0.0 1
14 {} {0.849738202028 0.463890919675 0.562971592377} Si18 25 0.0 1
14 {} {0.844198763794 0.228107787063 0.942710001465} Si19 26 0.0 1
14 {} {0.0986282713518 0.464106048127 0.693368780029} Si20 27 0.0 1
14 {} {0.0942111753669 0.228869131005 0.815016513408} Si21 28 0.0 1
8 {} {0.360985019356 0.58857550232 0.046071936968} O5 29 0.0 1
1 {} {0.26125404972 0.593138272641 0.106051508691} H4 30 0.0 1
8 {} {0.112756348906 0.596334936034 0.742099310026} O6 31 0.0 1
1 {} {0.0159291526489 0.621510113055 0.740088163415} H5 32 0.0 1
8 {} {0.333162807504 0.176436287864 0.0410969685166} O7 33 0.0 1
1 {} {0.932329426318 0.173154759329 0.101396107065} H6 34 0.0 1
8 {} {0.0833995873104 0.177864726087 0.714972591537} O8 35 0.0 1
1 {} {0.182750480802 0.174531237304 0.654873862171} H7 36 0.0 1
14 {} {0.347621196275 0.306612431125 0.063436658699} Si22 37 0.0 1
14 {} {0.348378488635 0.384866159036 0.44440691589} Si23 38 0.0 1
14 {} {0.597737415852 0.306552632067 0.19299053759} Si24 39 0.0 1
14 {} {0.598454696173 0.38275479807 0.317782783085} Si25 40 0.0 1
14 {} {0.355669172132 0.53916894263 0.433275403322} Si26 41 0.0 1
14 {} {0.605116246689 0.536925882635 0.30739326949} Si27 42 0.0 1
14 {} {0.348744047552 0.457866688088 0.0655414749807} Si28 43 0.0 1
14 {} {0.34440902882 0.22876345295 0.441898665913} Si29 44 0.0 1
14 {} {0.599583347548 0.457917877988 0.192455590942} Si30 45 0.0 1
14 {} {0.594345428387 0.228094542188 0.314042276801} Si31 46 0.0 1
8 {} {0.842673992996 0.595766317811 0.517362721692} O9 47 0.0 1
1 {} {0.939929561492 0.620855772207 0.518379658967} H8 48 0.0 1
8 {} {0.613611595837 0.588790611812 0.210504917939} O10 49 0.0 1
1 {} {0.512425071377 0.592829202327 0.151357237091} H9 50 0.0 1
8 {} {0.833354301977 0.177785926312 0.541786802806} O11 51 0.0 1
1 {} {0.43261629737 0.174361232353 0.601815754661} H10 52 0.0 1
8 {} {0.58338382926 0.176408522262 0.215907621199} O12 53 0.0 1
1 {} {0.682323011223 0.172996930578 0.155638083401} H11 54 0.0 1
14 {} {0.347888086681 0.307199749675 0.564256662582} Si32 55 0.0 1
14 {} {0.348451503903 0.383017608654 0.939226612907} Si33 56 0.0 1
14 {} {0.597833854595 0.307393061976 0.693276800283} Si34 57 0.0 1
14 {} {0.598747477011 0.385222472177 0.812618067926} Si35 58 0.0 1
14 {} {0.347178929235 0.536538008073 0.949882927311} Si36 59 0.0 1
14 {} {0.596560135706 0.538947912086 0.824508746497} Si37 60 0.0 1
14 {} {0.34909447126 0.463458363046 0.563776565071} Si38 61 0.0 1
14 {} {0.344055385736 0.228060407805 0.94279859382} Si39 62 0.0 1
14 {} {0.599616777721 0.463673918196 0.692793741345} Si40 63 0.0 1
14 {} {0.594109674746 0.228860658175 0.815150920615} Si41 64 0.0 1
8 {} {0.86203165173 0.589146512229 0.0444111642353} O13 65 0.0 1
1 {} {0.761949604091 0.59318807397 0.104722517272} H12 66 0.0 1
8 {} {0.591420100949 0.594048237352 0.742682429028} O14 67 0.0 1
14 {} {0.604170690469 0.658139801216 0.740886359212} Si42 68 0.0 1
8 {} {0.833408487445 0.176507783336 0.0410754514504} O15 69 0.0 1
1 {} {0.432211393912 0.173009307466 0.101274926762} H13 70 0.0 1
8 {} {0.58333002087 0.17788726004 0.715031772816} O16 71 0.0 1
1 {} {0.682695426035 0.174606816754 0.654910913979} H14 72 0.0 1
7 {} {0.469636868623 0.683939564703 0.633485828086} N 73 0.0 1
1 {} {0.4582212494 0.724944236021 0.640090712767} H16 74 0.0 1
9 {} {0.808201733324 0.672225587496 0.721492616288} F4 75 0.0 1
9 {} {0.391482667285 0.679990328592 0.387668337969} F5 76 0.0 1
9 {} {0.561969797423 0.681120221367 0.874902315606} F3 77 0.0 1
9 {} {0.140268326209 0.670714667175 0.537464810234} F1 78 0.0 1
9 {} {0.423248335648 0.793393814096 0.666507405186} F2 79 0.0 1
9 {} {0.577629653989 0.795441559043 0.565671707086} 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