iterations/neb0_image09_iter70.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849716803188 0.307893966753 0.0626785215026} Si1 1 0.0 1
14 {} {0.850135171806 0.385250653986 0.444551753335} Si2 2 0.0 1
14 {} {0.0996624591656 0.307609304325 0.192813502223} Si3 3 0.0 1
14 {} {0.100016895257 0.383586306327 0.318307173434} Si4 4 0.0 1
14 {} {0.861583693687 0.542347365319 0.439310495034} Si5 5 0.0 1
14 {} {0.105210538099 0.537984741457 0.304686949176} Si6 6 0.0 1
14 {} {0.849540087969 0.458867266333 0.0656362233335} Si7 7 0.0 1
14 {} {0.845880192256 0.229868460182 0.442300929166} Si8 8 0.0 1
14 {} {0.10015134323 0.45864718121 0.192973754355} Si9 9 0.0 1
14 {} {0.0957158311066 0.229123995055 0.313737414516} Si10 10 0.0 1
8 {} {0.341564499162 0.592314324522 0.524172829804} O1 11 0.0 1
14 {} {0.353883653418 0.659531058582 0.517501660351} Si11 12 0.0 1
8 {} {0.11269017306 0.589646708104 0.208354550118} O2 13 0.0 1
1 {} {0.0119981913052 0.594170083177 0.148951861183} H1 14 0.0 1
8 {} {0.334858103948 0.178392707888 0.540545677843} O3 15 0.0 1
1 {} {0.933812107203 0.175203946802 0.601054399977} H2 16 0.0 1
8 {} {0.084643733253 0.177409598759 0.215959250521} O4 17 0.0 1
1 {} {0.183636908809 0.173828222343 0.155828441865} H3 18 0.0 1
14 {} {0.850102281958 0.308117548281 0.56518935455} Si12 19 0.0 1
14 {} {0.85023531966 0.384434015187 0.938258632441} Si13 20 0.0 1
14 {} {0.100114560456 0.3095514439 0.694404833585} Si14 21 0.0 1
14 {} {0.100819772807 0.388266133674 0.812184806893} Si15 22 0.0 1
14 {} {0.851951239164 0.537822406782 0.951197668051} Si16 23 0.0 1
14 {} {0.103506882176 0.543669230336 0.820906783266} Si17 24 0.0 1
14 {} {0.851229249507 0.464298612723 0.560812053909} Si18 25 0.0 1
14 {} {0.846072059177 0.229199756116 0.942596085763} Si19 26 0.0 1
14 {} {0.101328862758 0.466955496135 0.690743075493} Si20 27 0.0 1
14 {} {0.0963300668701 0.230447093626 0.814884974379} Si21 28 0.0 1
8 {} {0.363924392794 0.589198151603 0.0472118936326} O5 29 0.0 1
1 {} {0.263253146672 0.594249151886 0.106797598337} H4 30 0.0 1
8 {} {0.111417461156 0.60440369264 0.77883326051} O6 31 0.0 1
1 {} {0.114394558419 0.625489919907 0.700055482572} H5 32 0.0 1
8 {} {0.33484972465 0.177675134834 0.0411041793758} O7 33 0.0 1
1 {} {0.933899855837 0.173984562488 0.100950510422} H6 34 0.0 1
8 {} {0.084963681609 0.179872179019 0.713969885355} O8 35 0.0 1
1 {} {0.184531199038 0.17600060428 0.654245575547} H7 36 0.0 1
14 {} {0.349524603124 0.307827763698 0.0627335085688} Si22 37 0.0 1
14 {} {0.350099038938 0.385405449565 0.444264529134} Si23 38 0.0 1
14 {} {0.599540321063 0.308061290609 0.19272267078} Si24 39 0.0 1
14 {} {0.60026368146 0.384040457249 0.318498014643} Si25 40 0.0 1
14 {} {0.354196008665 0.541399427254 0.435497157562} Si26 41 0.0 1
14 {} {0.609459881293 0.54114005555 0.310111300835} Si27 42 0.0 1
14 {} {0.353372962372 0.458616492017 0.0684354597019} Si28 43 0.0 1
14 {} {0.34560459466 0.229875794867 0.442107677013} Si29 44 0.0 1
14 {} {0.603439524374 0.460474334373 0.197441652453} Si30 45 0.0 1
14 {} {0.595792264449 0.229533056526 0.313874481071} Si31 46 0.0 1
8 {} {0.875366202097 0.590602144552 0.538860161274} O9 47 0.0 1
1 {} {0.946835371434 0.622743729946 0.52868226072} H8 48 0.0 1
8 {} {0.617499479959 0.591101395373 0.209366118198} O10 49 0.0 1
1 {} {0.514700869471 0.595667006098 0.151985407066} H9 50 0.0 1
8 {} {0.8346857944 0.178401593986 0.540787565313} O11 51 0.0 1
1 {} {0.434061108509 0.174817273808 0.600565089949} H10 52 0.0 1
8 {} {0.585013121969 0.177879470747 0.215870770994} O12 53 0.0 1
1 {} {0.683995460036 0.174292239771 0.155713127295} H11 54 0.0 1
14 {} {0.349227047976 0.308208237051 0.564486181577} Si32 55 0.0 1
14 {} {0.35057662303 0.384573801051 0.939404128261} Si33 56 0.0 1
14 {} {0.599261195153 0.308723148267 0.693530894724} Si34 57 0.0 1
14 {} {0.599974398463 0.386870697474 0.812220036178} Si35 58 0.0 1
14 {} {0.353451130821 0.536946375094 0.95385119302} Si36 59 0.0 1
14 {} {0.599998477526 0.541694202832 0.819386066174} Si37 60 0.0 1
14 {} {0.351363573435 0.46427681415 0.560744732121} Si38 61 0.0 1
14 {} {0.346243574525 0.229164543331 0.942761391297} Si39 62 0.0 1
14 {} {0.600945213439 0.465141146722 0.691095984025} Si40 63 0.0 1
14 {} {0.595992548264 0.229932883423 0.814604546336} Si41 64 0.0 1
8 {} {0.861153621676 0.590096485574 0.0447007252364} O13 65 0.0 1
1 {} {0.761639584714 0.594756587873 0.105941648976} H12 66 0.0 1
8 {} {0.591899893821 0.597231232223 0.745029070945} O14 67 0.0 1
14 {} {0.58704361595 0.663064325809 0.74604666886} Si42 68 0.0 1
8 {} {0.834890088707 0.177669624013 0.0408608244976} O15 69 0.0 1
1 {} {0.433888194858 0.17413160745 0.101221599971} H13 70 0.0 1
8 {} {0.584907641564 0.179087921829 0.714416285773} O16 71 0.0 1
1 {} {0.684226827544 0.175480174247 0.65439782798} H14 72 0.0 1
7 {} {0.439343361874 0.688620571494 0.64824552262} N 73 0.0 1
1 {} {0.43279099288 0.754067836204 0.656209641374} H16 74 0.0 1
9 {} {0.78183227642 0.681722605751 0.717840385265} F4 75 0.0 1
9 {} {0.265197480263 0.683878359437 0.39434875011} F5 76 0.0 1
9 {} {0.547836534171 0.678572568763 0.886434769292} F3 77 0.0 1
9 {} {0.139730723959 0.660650745672 0.584361394605} F1 78 0.0 1
9 {} {0.437096555814 0.793138914224 0.659356991995} F2 79 0.0 1
9 {} {0.554456497149 0.659542882939 0.451525140405} 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