./iterations/neb0_image06_iter54.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849183119552 0.307673404917 0.0633186808618} Si1 1 0.0 1
14 {} {0.8498244932 0.385194194792 0.444184692313} Si2 2 0.0 1
14 {} {0.0991639167958 0.307518002706 0.192390306964} Si3 3 0.0 1
14 {} {0.0992076089457 0.383603572778 0.318267843302} Si4 4 0.0 1
14 {} {0.856336399955 0.540337417357 0.43707030844} Si5 5 0.0 1
14 {} {0.102269321106 0.537438949695 0.307110650406} Si6 6 0.0 1
14 {} {0.850300031431 0.4589808125 0.0654301330682} Si7 7 0.0 1
14 {} {0.845352123703 0.229751594801 0.442058808143} Si8 8 0.0 1
14 {} {0.0996639577413 0.458630090676 0.192180918496} Si9 9 0.0 1
14 {} {0.0952061149165 0.229020721834 0.314038989435} Si10 10 0.0 1
8 {} {0.353312769459 0.592976545517 0.518390230872} O1 11 0.0 1
14 {} {0.318586918416 0.655347644004 0.521022848576} Si11 12 0.0 1
8 {} {0.111048754646 0.590195382717 0.211759120476} O2 13 0.0 1
1 {} {0.0121253852328 0.593154557434 0.150475085112} H1 14 0.0 1
8 {} {0.334688320825 0.178144444311 0.540605116895} O3 15 0.0 1
1 {} {0.93342864384 0.175265130594 0.601318166726} H2 16 0.0 1
8 {} {0.0843193847855 0.177170342462 0.216165198566} O4 17 0.0 1
1 {} {0.183105611798 0.173862470396 0.155808776883} H3 18 0.0 1
14 {} {0.849458840629 0.308018286439 0.565349129869} Si12 19 0.0 1
14 {} {0.849725892034 0.384206852785 0.938435125805} Si13 20 0.0 1
14 {} {0.0994607360551 0.309083072061 0.693709034134} Si14 21 0.0 1
14 {} {0.100133942943 0.387523924127 0.812948294213} Si15 22 0.0 1
14 {} {0.850956658281 0.537949727431 0.947954457536} Si16 23 0.0 1
14 {} {0.104830271369 0.542241806942 0.826540587865} Si17 24 0.0 1
14 {} {0.851056583721 0.463680135807 0.56346364905} Si18 25 0.0 1
14 {} {0.845359609424 0.228998787044 0.942469690668} Si19 26 0.0 1
14 {} {0.0998565912806 0.466585102847 0.692351573725} Si20 27 0.0 1
14 {} {0.0955692802721 0.230063259259 0.815058728895} Si21 28 0.0 1
8 {} {0.364624979528 0.589190674386 0.0466606156839} O5 29 0.0 1
1 {} {0.263936402357 0.593727760493 0.105547861215} H4 30 0.0 1
8 {} {0.142678779258 0.601994775381 0.766904037402} O6 31 0.0 1
1 {} {0.0492112463819 0.619751456051 0.721694181013} H5 32 0.0 1
8 {} {0.334452660081 0.177297795499 0.0409149469465} O7 33 0.0 1
1 {} {0.933347017893 0.173982512193 0.101104055077} H6 34 0.0 1
8 {} {0.084674353478 0.179211274302 0.714409606506} O8 35 0.0 1
1 {} {0.183944310666 0.175770842003 0.654337443017} H7 36 0.0 1
14 {} {0.349128447593 0.307660583954 0.063330703762} Si22 37 0.0 1
14 {} {0.349083229894 0.385675664918 0.443898429891} Si23 38 0.0 1
14 {} {0.599098029773 0.30780599331 0.192457266107} Si24 39 0.0 1
14 {} {0.599872039881 0.383915241395 0.318699575926} Si25 40 0.0 1
14 {} {0.354664250043 0.537891792829 0.4300291097} Si26 41 0.0 1
14 {} {0.608511879732 0.538691292764 0.308705898962} Si27 42 0.0 1
14 {} {0.351619874509 0.458303174027 0.0686609229228} Si28 43 0.0 1
14 {} {0.345243911723 0.229689578318 0.441881614578} Si29 44 0.0 1
14 {} {0.602399653821 0.459373157901 0.193626119154} Si30 45 0.0 1
14 {} {0.59533905372 0.229305604054 0.314142056481} Si31 46 0.0 1
8 {} {0.857590276501 0.592146162426 0.533277438363} O9 47 0.0 1
1 {} {0.938269927017 0.62133724365 0.518301435155} H8 48 0.0 1
8 {} {0.613580734637 0.59133779061 0.213425479531} O10 49 0.0 1
1 {} {0.513596358648 0.593722370198 0.152599427957} H9 50 0.0 1
8 {} {0.834427222386 0.178265579298 0.540916606894} O11 51 0.0 1
1 {} {0.433628060088 0.174902112622 0.600947920829} H10 52 0.0 1
8 {} {0.58466799966 0.177538136487 0.21604867206} O12 53 0.0 1
1 {} {0.683457441346 0.174212350497 0.155700437327} H11 54 0.0 1
14 {} {0.348911346935 0.308204454395 0.564776095705} Si32 55 0.0 1
14 {} {0.349880426079 0.38429294161 0.939262128542} Si33 56 0.0 1
14 {} {0.598968719834 0.308406475906 0.693054712148} Si34 57 0.0 1
14 {} {0.599374323366 0.386282807765 0.812983558171} Si35 58 0.0 1
14 {} {0.350802065852 0.536203374454 0.952566892691} Si36 59 0.0 1
14 {} {0.597718062796 0.538994893361 0.824747860805} Si37 60 0.0 1
14 {} {0.349396269186 0.463822727829 0.564108653785} Si38 61 0.0 1
14 {} {0.345519945662 0.228975877933 0.942618796475} Si39 62 0.0 1
14 {} {0.600307219696 0.464309437084 0.690795213781} Si40 63 0.0 1
14 {} {0.595331379763 0.229706942672 0.814835878276} Si41 64 0.0 1
8 {} {0.860597853016 0.590374478344 0.044178063444} O13 65 0.0 1
1 {} {0.761752403414 0.594096709413 0.105140755111} H12 66 0.0 1
8 {} {0.593415197979 0.595612011952 0.742680757366} O14 67 0.0 1
14 {} {0.60133179461 0.658733312985 0.738423252335} Si42 68 0.0 1
8 {} {0.834553192331 0.177316552996 0.0407544888542} O15 69 0.0 1
1 {} {0.433259095473 0.174053049835 0.101273439393} H13 70 0.0 1
8 {} {0.584584892171 0.178678353378 0.714715936394} O16 71 0.0 1
1 {} {0.683708728671 0.17546526943 0.654447558096} H14 72 0.0 1
7 {} {0.472039365503 0.686754125816 0.617808492962} N 73 0.0 1
1 {} {0.430588266349 0.754594601105 0.657112811411} H16 74 0.0 1
9 {} {0.794838988 0.679539726455 0.716374880133} F4 75 0.0 1
9 {} {0.314497280965 0.68076776122 0.387462184368} F5 76 0.0 1
9 {} {0.536400955528 0.683122256134 0.865460038886} F3 77 0.0 1
9 {} {0.127275922897 0.66939796642 0.573394367146} F1 78 0.0 1
9 {} {0.428971706858 0.791823284335 0.66694701224} F2 79 0.0 1
9 {} {0.607437893756 0.699587742666 0.520229465907} 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
78 73 0 0
58 42 0 0
3 1 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
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 0
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 45 38 {0 0 0} 0
2 19 21 {1 0 0} 0
3 73 78 {0 0 0} 0
4 42 58 {0 0 -1} 0
5 3 1 {-1 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 38 {0 0 0} 0
22 0 2 {1 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 63 61 {0 0 0} 0
68 55 42 {0 0 1} 0
69 38 36 {0 0 0} 0
70 30 31 {0 0 0} 0
71 26 24 {-1 0 0} 0
72 64 65 {0 0 0} 0
73 9 43 {0 0 0} 0
74 76 67 {0 0 0} 0
75 1 18 {0 0 0} 0
76 8 3 {0 0 0} 0
77 7 9 {1 0 0} 0
78 55 21 {0 0 0} 0
79 19 6 {0 0 1} 0
80 44 42 {0 0 0} 0
81 36 2 {0 0 0} 0
82 56 63 {0 0 0} 0
83 70 71 {0 0 0} 0
84 16 9 {0 0 0} 0
85 2 9 {0 0 0} 0
86 69 32 {0 0 0} 0
87 39 37 {0 0 0} 0
88 22 64 {0 0 1} 0
89 27 34 {0 0 0} 0
90 20 18 {-1 0 0} 0
91 55 36 {0 0 1} 0
92 43 14 {0 0 0} 0
93 46 4 {0 0 0} 0
94 23 30 {0 0 0} 0
95 60 37 {0 0 0} 0
96 12 5 {0 0 0} 0
97 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