iterations/neb0_image09_iter8.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 {} {0.849592348882 0.308100295489 0.0622656718001} Si1 1 0.0 1
14 {} {0.850305801216 0.385400132591 0.444206037154} Si2 2 0.0 1
14 {} {0.0995273998628 0.307758207916 0.192301806115} Si3 3 0.0 1
14 {} {0.099805264305 0.383668762596 0.3175974905} Si4 4 0.0 1
14 {} {0.860695900222 0.543194327783 0.439789307627} Si5 5 0.0 1
14 {} {0.102980309609 0.537732403352 0.304436175175} Si6 6 0.0 1
14 {} {0.846727385204 0.459291158289 0.0667913844428} Si7 7 0.0 1
14 {} {0.845991671948 0.230162827537 0.442257685542} Si8 8 0.0 1
14 {} {0.0992732127482 0.458697390672 0.191846881337} Si9 9 0.0 1
14 {} {0.0957070417597 0.229360195374 0.313593384019} Si10 10 0.0 1
8 {} {0.318893599578 0.58928433523 0.53089680939} O1 11 0.0 1
14 {} {0.345100175414 0.655751569626 0.520219906429} Si11 12 0.0 1
8 {} {0.113211924282 0.5896736639 0.208217071205} O2 13 0.0 1
1 {} {0.013182678517 0.594473388241 0.148523336663} H1 14 0.0 1
8 {} {0.334861958052 0.178112967277 0.54019216291} O3 15 0.0 1
1 {} {0.933730078146 0.175402036986 0.600899460711} H2 16 0.0 1
8 {} {0.0845875634467 0.177595000612 0.215943753508} O4 17 0.0 1
1 {} {0.183553997731 0.174047727485 0.155811648922} H3 18 0.0 1
14 {} {0.850367137011 0.308399945493 0.565141381139} Si12 19 0.0 1
14 {} {0.849422756579 0.384883230085 0.938924051226} Si13 20 0.0 1
14 {} {0.0999056638868 0.309811772308 0.694924297121} Si14 21 0.0 1
14 {} {0.100845110301 0.388534365293 0.813239892449} Si15 22 0.0 1
14 {} {0.852951491854 0.537759903579 0.950794825566} Si16 23 0.0 1
14 {} {0.104506275333 0.542869063877 0.820552979774} Si17 24 0.0 1
14 {} {0.851600507603 0.464515789175 0.560005596183} Si18 25 0.0 1
14 {} {0.845977241102 0.229399645697 0.942473118402} Si19 26 0.0 1
14 {} {0.101505263574 0.466722227108 0.690214394583} Si20 27 0.0 1
14 {} {0.0961689165769 0.230652805621 0.814924161697} Si21 28 0.0 1
8 {} {0.363696949855 0.589698292587 0.0467547587443} O5 29 0.0 1
1 {} {0.263451250149 0.594246999619 0.107152164113} H4 30 0.0 1
8 {} {0.109413008387 0.603551862441 0.781324872001} O6 31 0.0 1
1 {} {0.108587539434 0.627465785899 0.705921477271} H5 32 0.0 1
8 {} {0.334931354071 0.177946300244 0.0410423452399} O7 33 0.0 1
1 {} {0.933876249908 0.174262477018 0.100989452549} H6 34 0.0 1
8 {} {0.0851237488609 0.180146868313 0.713809610332} O8 35 0.0 1
1 {} {0.184606963453 0.176261281976 0.654035937022} H7 36 0.0 1
14 {} {0.349717684369 0.308141817219 0.0624373113609} Si22 37 0.0 1
14 {} {0.350429003172 0.384643571689 0.443359738986} Si23 38 0.0 1
14 {} {0.599749931664 0.308380117624 0.192344201493} Si24 39 0.0 1
14 {} {0.600825946111 0.384411788325 0.317830524715} Si25 40 0.0 1
14 {} {0.348847173496 0.539857337812 0.43581970085} Si26 41 0.0 1
14 {} {0.606375757916 0.543455353636 0.314308718435} Si27 42 0.0 1
14 {} {0.354705338459 0.459016542446 0.0692634056502} Si28 43 0.0 1
14 {} {0.345500491104 0.229749882977 0.442145473501} Si29 44 0.0 1
14 {} {0.602328672508 0.462104065561 0.201034414158} Si30 45 0.0 1
14 {} {0.595800095169 0.229939483174 0.313889054229} Si31 46 0.0 1
8 {} {0.874761233976 0.591040833514 0.54111300414} O9 47 0.0 1
1 {} {0.954477000267 0.621606416959 0.537000988081} H8 48 0.0 1
8 {} {0.618197303032 0.591337704956 0.207836103384} O10 49 0.0 1
1 {} {0.515490708513 0.595895155287 0.150275493642} H9 50 0.0 1
8 {} {0.834586473376 0.178676976274 0.540697886702} O11 51 0.0 1
1 {} {0.433799363595 0.174774771791 0.600503557916} H10 52 0.0 1
8 {} {0.585066320855 0.178280495221 0.215909224118} O12 53 0.0 1
1 {} {0.684055450891 0.174627676427 0.155815077179} H11 54 0.0 1
14 {} {0.349072562821 0.307883688484 0.564873258666} Si32 55 0.0 1
14 {} {0.351722073527 0.385037956478 0.939589647726} Si33 56 0.0 1
14 {} {0.599567735328 0.308852271137 0.693507873512} Si34 57 0.0 1
14 {} {0.600474035803 0.387025065281 0.811843676758} Si35 58 0.0 1
14 {} {0.354576792584 0.537235318081 0.953710797109} Si36 59 0.0 1
14 {} {0.601116245255 0.541756720452 0.818369572671} Si37 60 0.0 1
14 {} {0.351563242265 0.463073839952 0.560382889301} Si38 61 0.0 1
14 {} {0.346202105328 0.229436369297 0.942664238775} Si39 62 0.0 1
14 {} {0.601600123009 0.465130843306 0.69033296634} Si40 63 0.0 1
14 {} {0.595997269748 0.230148993855 0.814609426987} Si41 64 0.0 1
8 {} {0.861986894671 0.59034271912 0.0435842287782} O13 65 0.0 1
1 {} {0.763321451006 0.594369820894 0.105746485351} H12 66 0.0 1
8 {} {0.595584377182 0.597252260784 0.742734884665} O14 67 0.0 1
14 {} {0.592888651465 0.662740362313 0.741554122941} Si42 68 0.0 1
8 {} {0.834909068953 0.177914031158 0.0408612825585} O15 69 0.0 1
1 {} {0.433940034456 0.174426896188 0.101164836867} H13 70 0.0 1
8 {} {0.584785149768 0.179370001475 0.714260508982} O16 71 0.0 1
1 {} {0.684091231063 0.175831747002 0.654225399631} H14 72 0.0 1
7 {} {0.453975213342 0.687980652179 0.637137935306} N 73 0.0 1
1 {} {0.441562618376 0.752762482333 0.646740168386} H16 74 0.0 1
9 {} {0.789617456671 0.680907596419 0.721897300587} F4 75 0.0 1
9 {} {0.272147729947 0.682771866694 0.394947041255} F5 76 0.0 1
9 {} {0.539678857524 0.680209211919 0.877912807481} F3 77 0.0 1
9 {} {0.140913837033 0.662814185005 0.587376206343} F1 78 0.0 1
9 {} {0.436873723625 0.789938642462 0.662009968558} F2 79 0.0 1
9 {} {0.548494514368 0.658445769819 0.4526146434} 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