./iterations/neb0_image06_iter52.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 {} {0.84913821012 0.307645018069 0.0633614282274} Si1 1 0.0 1
14 {} {0.849814199711 0.385188334294 0.444055088023} Si2 2 0.0 1
14 {} {0.099098989177 0.30747427777 0.192284952859} Si3 3 0.0 1
14 {} {0.0991461837562 0.383577448167 0.318256222099} Si4 4 0.0 1
14 {} {0.856389004983 0.540518174442 0.436960309144} Si5 5 0.0 1
14 {} {0.102574683073 0.537523315953 0.307187168338} Si6 6 0.0 1
14 {} {0.849950056748 0.458939746045 0.0657713713778} Si7 7 0.0 1
14 {} {0.845339684186 0.229724852903 0.442021076282} Si8 8 0.0 1
14 {} {0.0997364763492 0.458637504424 0.192028966821} Si9 9 0.0 1
14 {} {0.0951821595028 0.228986613027 0.314044409313} Si10 10 0.0 1
8 {} {0.354539242023 0.592948095606 0.518748447313} O1 11 0.0 1
14 {} {0.318463023022 0.655469548213 0.520831012813} Si11 12 0.0 1
8 {} {0.111240461331 0.590157355543 0.211595294877} O2 13 0.0 1
1 {} {0.0122058614895 0.593190715937 0.150379667172} H1 14 0.0 1
8 {} {0.334634854184 0.178093345111 0.54061777385} O3 15 0.0 1
1 {} {0.93340512642 0.175246657919 0.601315345787} H2 16 0.0 1
8 {} {0.0842727442396 0.177150160478 0.216137938687} O4 17 0.0 1
1 {} {0.18308620661 0.173841145286 0.155811097427} H3 18 0.0 1
14 {} {0.849424967246 0.3080011003 0.565402191922} Si12 19 0.0 1
14 {} {0.849586543527 0.384192191319 0.938410112762} Si13 20 0.0 1
14 {} {0.0993867517711 0.309011971829 0.69361728956} Si14 21 0.0 1
14 {} {0.100110543306 0.38745071246 0.813218144561} Si15 22 0.0 1
14 {} {0.850579118294 0.537807475758 0.948087682468} Si16 23 0.0 1
14 {} {0.104128935718 0.542294470086 0.826025255919} Si17 24 0.0 1
14 {} {0.851008795371 0.463775324684 0.563364903945} Si18 25 0.0 1
14 {} {0.845339167502 0.228971658947 0.942448163471} Si19 26 0.0 1
14 {} {0.0998392144477 0.466514941989 0.692023803109} Si20 27 0.0 1
14 {} {0.095540274656 0.230011382598 0.815110712379} Si21 28 0.0 1
8 {} {0.364456929111 0.589188065178 0.0465088810406} O5 29 0.0 1
1 {} {0.263872919824 0.593680405938 0.105514196759} H4 30 0.0 1
8 {} {0.14165037527 0.602235509617 0.767953126481} O6 31 0.0 1
1 {} {0.0511767538481 0.62027333053 0.720640729462} H5 32 0.0 1
8 {} {0.334409668338 0.177286050332 0.0409305341112} O7 33 0.0 1
1 {} {0.933322908551 0.173964140413 0.101107632537} H6 34 0.0 1
8 {} {0.0846261734169 0.179192559917 0.714378228259} O8 35 0.0 1
1 {} {0.183924678202 0.175744903052 0.654334812485} H7 36 0.0 1
14 {} {0.349117349042 0.307649498012 0.063397953092} Si22 37 0.0 1
14 {} {0.34909393581 0.385607663785 0.443688926704} Si23 38 0.0 1
14 {} {0.5990924349 0.307759509589 0.192324293787} Si24 39 0.0 1
14 {} {0.599888359046 0.383850071292 0.318742171} Si25 40 0.0 1
14 {} {0.354640834468 0.538001558398 0.430107255648} Si26 41 0.0 1
14 {} {0.608111588506 0.538880794843 0.308985967379} Si27 42 0.0 1
14 {} {0.351619072096 0.458425023943 0.0686034487672} Si28 43 0.0 1
14 {} {0.345230187991 0.229617942752 0.441832921024} Si29 44 0.0 1
14 {} {0.602044097471 0.459462618098 0.193958852714} Si30 45 0.0 1
14 {} {0.595337150529 0.229287759726 0.314139393355} Si31 46 0.0 1
8 {} {0.857715285878 0.59237270996 0.533177409381} O9 47 0.0 1
1 {} {0.939729280265 0.621200094472 0.519454750176} H8 48 0.0 1
8 {} {0.613677372853 0.591331377338 0.213216253953} O10 49 0.0 1
1 {} {0.513661811209 0.593746841979 0.152419145626} H9 50 0.0 1
8 {} {0.834376423684 0.178263165269 0.540941798885} O11 51 0.0 1
1 {} {0.433588671176 0.174862900432 0.600955273223} H10 52 0.0 1
8 {} {0.584630448667 0.177530724588 0.216032452664} O12 53 0.0 1
1 {} {0.683431052381 0.174188943835 0.15570992104} H11 54 0.0 1
14 {} {0.348893783288 0.308122543272 0.56492019705} Si32 55 0.0 1
14 {} {0.350004539162 0.384322358776 0.939204956796} Si33 56 0.0 1
14 {} {0.59899443025 0.308385310046 0.692991946646} Si34 57 0.0 1
14 {} {0.599425196427 0.386292191693 0.813081939798} Si35 58 0.0 1
14 {} {0.350165370512 0.536311320935 0.952170505113} Si36 59 0.0 1
14 {} {0.597488212875 0.538934282719 0.824984090478} Si37 60 0.0 1
14 {} {0.349593747553 0.463984195467 0.564012069847} Si38 61 0.0 1
14 {} {0.345506537519 0.228949977238 0.942594662057} Si39 62 0.0 1
14 {} {0.600431265578 0.464386760512 0.690646169084} Si40 63 0.0 1
14 {} {0.595324394679 0.229676852063 0.814880664441} Si41 64 0.0 1
8 {} {0.860879398544 0.590293770082 0.0441250609756} O13 65 0.0 1
1 {} {0.761978029185 0.59404802664 0.105043598556} H12 66 0.0 1
8 {} {0.593592984955 0.595585972657 0.742756813043} O14 67 0.0 1
14 {} {0.601831695411 0.658773607406 0.738860348954} Si42 68 0.0 1
8 {} {0.834522594116 0.177307981653 0.0407751049137} O15 69 0.0 1
1 {} {0.433237151063 0.174034614813 0.101259373561} H13 70 0.0 1
8 {} {0.584525419219 0.178675745453 0.714688526828} O16 71 0.0 1
1 {} {0.683673124281 0.175453806304 0.654449504324} H14 72 0.0 1
7 {} {0.471201897289 0.68703088119 0.618700934843} N 73 0.0 1
1 {} {0.431443505685 0.754162603092 0.656630629533} H16 74 0.0 1
9 {} {0.795691244661 0.679587498299 0.716753699662} F4 75 0.0 1
9 {} {0.313522401458 0.68025178442 0.386485707465} F5 76 0.0 1
9 {} {0.538469263117 0.682779763513 0.8667804407} F3 77 0.0 1
9 {} {0.127199773707 0.669413756772 0.573176608137} F1 78 0.0 1
9 {} {0.42969847347 0.79114953597 0.666403256224} F2 79 0.0 1
9 {} {0.603161044052 0.700571450482 0.519702340583} 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