./iterations/neb0_image09_iter44.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 {} {0.849606050319 0.30793787085 0.0625895927727} Si1 1 0.0 1
14 {} {0.850237831787 0.385255966477 0.444353320131} Si2 2 0.0 1
14 {} {0.0995344545554 0.307640618084 0.192571303751} Si3 3 0.0 1
14 {} {0.099722870939 0.383582648652 0.317833890909} Si4 4 0.0 1
14 {} {0.860139262757 0.542780405312 0.439683749639} Si5 5 0.0 1
14 {} {0.104396960952 0.537941164683 0.305239865855} Si6 6 0.0 1
14 {} {0.848416429212 0.458928081845 0.0662927326788} Si7 7 0.0 1
14 {} {0.845896353368 0.229972385606 0.442243891862} Si8 8 0.0 1
14 {} {0.0996464051329 0.458722161675 0.19276101062} Si9 9 0.0 1
14 {} {0.0956384013834 0.229195007977 0.313638764556} Si10 10 0.0 1
8 {} {0.337220432778 0.592010878783 0.524258927243} O1 11 0.0 1
14 {} {0.351765832413 0.659139758615 0.517873854913} Si11 12 0.0 1
8 {} {0.112921053782 0.589478179912 0.208371129509} O2 13 0.0 1
1 {} {0.012650753394 0.594326752695 0.149024181135} H1 14 0.0 1
8 {} {0.334905296033 0.178175627168 0.540375621017} O3 15 0.0 1
1 {} {0.933752887695 0.175301091646 0.600991383859} H2 16 0.0 1
8 {} {0.0846090217748 0.177461044859 0.215907434582} O4 17 0.0 1
1 {} {0.183569634568 0.17389087931 0.155805019262} H3 18 0.0 1
14 {} {0.850096833164 0.308195895669 0.565192179901} Si12 19 0.0 1
14 {} {0.849624734674 0.384560960009 0.938808164555} Si13 20 0.0 1
14 {} {0.0999096062057 0.309578245495 0.694616721812} Si14 21 0.0 1
14 {} {0.100689165205 0.388276413292 0.812948892665} Si15 22 0.0 1
14 {} {0.852257790365 0.537600926266 0.951078636728} Si16 23 0.0 1
14 {} {0.103403669784 0.543476942127 0.820591175762} Si17 24 0.0 1
14 {} {0.851199877298 0.464271099086 0.560529005082} Si18 25 0.0 1
14 {} {0.84596364904 0.229282835542 0.942574569146} Si19 26 0.0 1
14 {} {0.101299701029 0.466824260065 0.690498902962} Si20 27 0.0 1
14 {} {0.0961664949105 0.230470297192 0.814970367972} Si21 28 0.0 1
8 {} {0.36404749482 0.589349364014 0.0468651003073} O5 29 0.0 1
1 {} {0.263671795867 0.594164505544 0.106756553485} H4 30 0.0 1
8 {} {0.109638207473 0.604607355268 0.779770260681} O6 31 0.0 1
1 {} {0.110728480618 0.625699350325 0.703453699743} H5 32 0.0 1
8 {} {0.33487953648 0.177780275836 0.041077562805} O7 33 0.0 1
1 {} {0.933868952989 0.174079031475 0.100970127663} H6 34 0.0 1
8 {} {0.0849827616862 0.179955032784 0.713854204918} O8 35 0.0 1
1 {} {0.184509712072 0.176043588639 0.654169239665} H7 36 0.0 1
14 {} {0.349550129293 0.307978740274 0.0626817610813} Si22 37 0.0 1
14 {} {0.350002487053 0.385393560516 0.443940878051} Si23 38 0.0 1
14 {} {0.599604421641 0.308109975679 0.192478625989} Si24 39 0.0 1
14 {} {0.600512384974 0.383997772925 0.3183014688} Si25 40 0.0 1
14 {} {0.353086998834 0.541055498308 0.434362116142} Si26 41 0.0 1
14 {} {0.60796050417 0.541588379476 0.310973448019} Si27 42 0.0 1
14 {} {0.353525015015 0.458831673966 0.06875202447} Si28 43 0.0 1
14 {} {0.345537676711 0.229730512707 0.442078854422} Si29 44 0.0 1
14 {} {0.602623701667 0.460749094239 0.198558283712} Si30 45 0.0 1
14 {} {0.595818986084 0.229694041602 0.313871559449} Si31 46 0.0 1
8 {} {0.875116186917 0.590837437731 0.539437868838} O9 47 0.0 1
1 {} {0.95041635574 0.622346785685 0.531488688502} H8 48 0.0 1
8 {} {0.616726080689 0.591372561353 0.209942455145} O10 49 0.0 1
1 {} {0.514877451563 0.595602416414 0.151809309834} H9 50 0.0 1
8 {} {0.834642416273 0.178526237068 0.54077155468} O11 51 0.0 1
1 {} {0.433919683037 0.174723577693 0.600561755652} H10 52 0.0 1
8 {} {0.585033670524 0.178060901606 0.215840457073} O12 53 0.0 1
1 {} {0.683994432575 0.174425229466 0.155749949837} H11 54 0.0 1
14 {} {0.349118836116 0.308102424959 0.564638561452} Si32 55 0.0 1
14 {} {0.350929606752 0.384804447681 0.939709017951} Si33 56 0.0 1
14 {} {0.599380685865 0.308718526732 0.693573208967} Si34 57 0.0 1
14 {} {0.600038943889 0.386798038952 0.812361591179} Si35 58 0.0 1
14 {} {0.353757443833 0.537101072409 0.953416191944} Si36 59 0.0 1
14 {} {0.600866996467 0.541686820595 0.818809444444} Si37 60 0.0 1
14 {} {0.351472151024 0.464431884699 0.560225938904} Si38 61 0.0 1
14 {} {0.346231450852 0.229275059159 0.942707793488} Si39 62 0.0 1
14 {} {0.601197420548 0.465053577524 0.690869015187} Si40 63 0.0 1
14 {} {0.59599716146 0.229982052647 0.81460692549} Si41 64 0.0 1
8 {} {0.861269976792 0.590065270125 0.0442804311284} O13 65 0.0 1
1 {} {0.762470804229 0.594669057889 0.105647041441} H12 66 0.0 1
8 {} {0.595014611413 0.597300915934 0.744213235616} O14 67 0.0 1
14 {} {0.588013396351 0.662880054201 0.745150526681} Si42 68 0.0 1
8 {} {0.834892878677 0.177779392426 0.0409076969282} O15 69 0.0 1
1 {} {0.433832633606 0.174243756263 0.101205238165} H13 70 0.0 1
8 {} {0.584817396099 0.179186909774 0.714289125074} O16 71 0.0 1
1 {} {0.684100448342 0.175596296443 0.654296514994} H14 72 0.0 1
7 {} {0.443441580659 0.689232917436 0.645986183514} N 73 0.0 1
1 {} {0.437989117631 0.753484141345 0.653406487616} H16 74 0.0 1
9 {} {0.78439459337 0.680673937123 0.719398877688} F4 75 0.0 1
9 {} {0.266096482486 0.682943263576 0.391856963113} F5 76 0.0 1
9 {} {0.546092803423 0.679222497655 0.884713260024} F3 77 0.0 1
9 {} {0.141091627228 0.661906509465 0.585747662614} F1 78 0.0 1
9 {} {0.436745780715 0.790817087762 0.659427955628} F2 79 0.0 1
9 {} {0.552270874911 0.659497082309 0.452664398658} 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