./iterations/neb0_image06_iter56.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 {} {0.849220273744 0.307700597583 0.0632921197611} Si1 1 0.0 1
14 {} {0.84982035445 0.385196076241 0.444276420736} Si2 2 0.0 1
14 {} {0.0992191835178 0.307552613005 0.192477630948} Si3 3 0.0 1
14 {} {0.0992551461001 0.383622724171 0.318310890299} Si4 4 0.0 1
14 {} {0.856306957947 0.540175430766 0.437113086602} Si5 5 0.0 1
14 {} {0.102071984152 0.537366907367 0.307092767913} Si6 6 0.0 1
14 {} {0.850593730693 0.459023463252 0.0651244672646} Si7 7 0.0 1
14 {} {0.845365548339 0.229777893401 0.442073483041} Si8 8 0.0 1
14 {} {0.0995856629181 0.45861993268 0.192269043884} Si9 9 0.0 1
14 {} {0.0952319199726 0.22905580672 0.314053391437} Si10 10 0.0 1
8 {} {0.352174896117 0.593060240427 0.517973172711} O1 11 0.0 1
14 {} {0.318904321264 0.655299181015 0.521235980303} Si11 12 0.0 1
8 {} {0.110904447188 0.590211671458 0.211913532617} O2 13 0.0 1
1 {} {0.0120126032074 0.593139713198 0.150540747662} H1 14 0.0 1
8 {} {0.334712874335 0.178191976568 0.540595149603} O3 15 0.0 1
1 {} {0.933468452545 0.175278642993 0.601330017944} H2 16 0.0 1
8 {} {0.0843426727781 0.17719119453 0.21619091231} O4 17 0.0 1
1 {} {0.183141347512 0.173879619448 0.155799073933} H3 18 0.0 1
14 {} {0.84949469541 0.30802970747 0.565315153404} Si12 19 0.0 1
14 {} {0.849852415525 0.384219608802 0.938424742353} Si13 20 0.0 1
14 {} {0.0995282722107 0.309140661782 0.693774434617} Si14 21 0.0 1
14 {} {0.100144245248 0.387581976538 0.812730418375} Si15 22 0.0 1
14 {} {0.851305098492 0.538067061857 0.947814572168} Si16 23 0.0 1
14 {} {0.105386285143 0.542085312834 0.827084312186} Si17 24 0.0 1
14 {} {0.851094786386 0.463600063068 0.563555357506} Si18 25 0.0 1
14 {} {0.845382383085 0.229026945561 0.942470930568} Si19 26 0.0 1
14 {} {0.0998615111169 0.466630981467 0.692645007066} Si20 27 0.0 1
14 {} {0.0955994776597 0.230115140446 0.81502929715} Si21 28 0.0 1
8 {} {0.364812710793 0.589187465301 0.0468140345468} O5 29 0.0 1
1 {} {0.263960566564 0.59377440133 0.105597162977} H4 30 0.0 1
8 {} {0.143187557955 0.601856451024 0.765846582009} O6 31 0.0 1
1 {} {0.0478002820558 0.619325117786 0.722614212163} H5 32 0.0 1
8 {} {0.334473328455 0.177309213569 0.0408995246895} O7 33 0.0 1
1 {} {0.933385270408 0.173996778619 0.101109391432} H6 34 0.0 1
8 {} {0.0846980672517 0.179232092418 0.714438504006} O8 35 0.0 1
1 {} {0.18398046069 0.175792980038 0.654331880904} H7 36 0.0 1
14 {} {0.349141149684 0.307665555044 0.0632864153154} Si22 37 0.0 1
14 {} {0.349096255622 0.385712691477 0.44403709017} Si23 38 0.0 1
14 {} {0.599103532831 0.307846620863 0.19257092588} Si24 39 0.0 1
14 {} {0.599870523701 0.383971386859 0.318687607502} Si25 40 0.0 1
14 {} {0.354660681372 0.537836237094 0.429965871264} Si26 41 0.0 1
14 {} {0.60878464857 0.538529616069 0.308561179816} Si27 42 0.0 1
14 {} {0.351648849577 0.458194190792 0.0687403216725} Si28 43 0.0 1
14 {} {0.345254971248 0.229756586719 0.44190465833} Si29 44 0.0 1
14 {} {0.602732707673 0.459297142971 0.193331321618} Si30 45 0.0 1
14 {} {0.595342221171 0.229326559951 0.314159464774} Si31 46 0.0 1
8 {} {0.857575972128 0.591955204096 0.533392302392} O9 47 0.0 1
1 {} {0.936949714788 0.621471962062 0.517319512378} H8 48 0.0 1
8 {} {0.613555677828 0.591334453291 0.213592750474} O10 49 0.0 1
1 {} {0.513511292451 0.593715250887 0.152732537492} H9 50 0.0 1
8 {} {0.834453621551 0.178268200518 0.540893450439} O11 51 0.0 1
1 {} {0.433682068092 0.174935424212 0.600950813421} H10 52 0.0 1
8 {} {0.584683003057 0.177546445027 0.21606575399} O12 53 0.0 1
1 {} {0.683498254773 0.17423059109 0.155683320609} H11 54 0.0 1
14 {} {0.348921499663 0.308264712225 0.564669396213} Si32 55 0.0 1
14 {} {0.349771287989 0.384264117444 0.939276497125} Si33 56 0.0 1
14 {} {0.598944272467 0.308421320226 0.693089885499} Si34 57 0.0 1
14 {} {0.599346659268 0.386272089062 0.812931706458} Si35 58 0.0 1
14 {} {0.351410310719 0.536123837763 0.95288066722} Si36 59 0.0 1
14 {} {0.597996705541 0.539113233193 0.82448610342} Si37 60 0.0 1
14 {} {0.349238604029 0.463692120139 0.564195974981} Si38 61 0.0 1
14 {} {0.3455318754 0.22900149048 0.942622659524} Si39 62 0.0 1
14 {} {0.600208775636 0.464248442001 0.690922120261} Si40 63 0.0 1
14 {} {0.595339147409 0.229735451522 0.814820845362} Si41 64 0.0 1
8 {} {0.860390989053 0.590445715187 0.0442170840776} O13 65 0.0 1
1 {} {0.761524127963 0.594143527514 0.105239041754} H12 66 0.0 1
8 {} {0.593248414207 0.595535517059 0.74271522198} O14 67 0.0 1
14 {} {0.600953402285 0.658734830488 0.738253032242} Si42 68 0.0 1
8 {} {0.834563458301 0.177325872473 0.0407328367972} O15 69 0.0 1
1 {} {0.433296973994 0.17406735527 0.101293985285} H13 70 0.0 1
8 {} {0.58461779667 0.178682374769 0.714741870629} O16 71 0.0 1
1 {} {0.683760617912 0.175473035642 0.65443629803} H14 72 0.0 1
7 {} {0.473837214087 0.686674484968 0.616368300995} N 73 0.0 1
1 {} {0.429953469212 0.754683281518 0.657381434629} H16 74 0.0 1
9 {} {0.794139265968 0.679472719589 0.716129609874} F4 75 0.0 1
9 {} {0.315377693478 0.681218191127 0.388166842687} F5 76 0.0 1
9 {} {0.534592264618 0.683396979464 0.864407335718} F3 77 0.0 1
9 {} {0.127499228088 0.669329782729 0.573568136461} F1 78 0.0 1
9 {} {0.428329043929 0.792682859734 0.667466550985} F2 79 0.0 1
9 {} {0.609424683542 0.698521179659 0.521205156976} 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