./iterations/neb0_image04_iter21.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.84839684957 0.307144065257 0.0628815289411} Si1 1 0.0 1
14 {} {0.848821021166 0.385134787775 0.444677175631} Si2 2 0.0 1
14 {} {0.0983042378104 0.307017877694 0.193027242692} Si3 3 0.0 1
14 {} {0.098499230709 0.383171987135 0.317770174552} Si4 4 0.0 1
14 {} {0.856349272093 0.541586973054 0.436625949888} Si5 5 0.0 1
14 {} {0.103217443256 0.537305427443 0.306979682368} Si6 6 0.0 1
14 {} {0.848128226987 0.458365552366 0.0657609269238} Si7 7 0.0 1
14 {} {0.844873293168 0.229326835073 0.442144931102} Si8 8 0.0 1
14 {} {0.0991785169283 0.458322474195 0.192685317062} Si9 9 0.0 1
14 {} {0.0947861095226 0.228593539854 0.313959224914} Si10 10 0.0 1
8 {} {0.357251882548 0.59405482362 0.519252335262} O1 11 0.0 1
14 {} {0.33523557997 0.659004663985 0.526530210811} Si11 12 0.0 1
8 {} {0.111915422693 0.589501108317 0.211358056597} O2 13 0.0 1
1 {} {0.0123618569625 0.593586959256 0.151247479933} H1 14 0.0 1
8 {} {0.333869473927 0.177854483081 0.541158288599} O3 15 0.0 1
1 {} {0.933025614627 0.174776310507 0.601600702351} H2 16 0.0 1
8 {} {0.083611182076 0.176957978522 0.21593467402} O4 17 0.0 1
1 {} {0.182685121718 0.173360978813 0.155867027004} H3 18 0.0 1
14 {} {0.848705552348 0.307693288469 0.564449580291} Si12 19 0.0 1
14 {} {0.849132702255 0.383737544248 0.939111823845} Si13 20 0.0 1
14 {} {0.0985759525634 0.308188307357 0.693998438316} Si14 21 0.0 1
14 {} {0.0995127329778 0.386294323865 0.812363457949} Si15 22 0.0 1
14 {} {0.848292423423 0.536896791659 0.949976955661} Si16 23 0.0 1
14 {} {0.0984760075597 0.542037923232 0.823161972319} Si17 24 0.0 1
14 {} {0.850157938851 0.464000615459 0.561756715284} Si18 25 0.0 1
14 {} {0.844949066407 0.228534796141 0.942683438659} Si19 26 0.0 1
14 {} {0.0991663582358 0.46442285603 0.691936577139} Si20 27 0.0 1
14 {} {0.0949792251886 0.229468294671 0.814854736524} Si21 28 0.0 1
8 {} {0.361932358747 0.588781755528 0.0463760010426} O5 29 0.0 1
1 {} {0.262211972929 0.593582745709 0.106119618982} H4 30 0.0 1
8 {} {0.125646623843 0.598920417268 0.755696104054} O6 31 0.0 1
1 {} {0.0392271377519 0.624145441714 0.728263677398} H5 32 0.0 1
8 {} {0.333714829087 0.177003449406 0.0411363739976} O7 33 0.0 1
1 {} {0.932856724777 0.173470596048 0.10125193565} H6 34 0.0 1
8 {} {0.083917423242 0.178678922812 0.714485070952} O8 35 0.0 1
1 {} {0.183381325798 0.175067847962 0.654598322391} H7 36 0.0 1
14 {} {0.348330908742 0.307122568689 0.0629595786978} Si22 37 0.0 1
14 {} {0.349096059799 0.38476113086 0.444088650801} Si23 38 0.0 1
14 {} {0.598385824638 0.307181722097 0.192962530023} Si24 39 0.0 1
14 {} {0.599292936617 0.383329095162 0.317758991356} Si25 40 0.0 1
14 {} {0.353626458723 0.539959507196 0.43408093506} Si26 41 0.0 1
14 {} {0.606217194286 0.538532464913 0.308715976928} Si27 42 0.0 1
14 {} {0.350988939596 0.45832283023 0.066841745178} Si28 43 0.0 1
14 {} {0.34488346361 0.229085938226 0.442021887763} Si29 44 0.0 1
14 {} {0.60053598227 0.459084824843 0.195211746926} Si30 45 0.0 1
14 {} {0.594902333882 0.22871032701 0.313911846605} Si31 46 0.0 1
8 {} {0.85285903813 0.594283215947 0.526011174192} O9 47 0.0 1
1 {} {0.944417766006 0.621204354034 0.523093872314} H8 48 0.0 1
8 {} {0.614151566525 0.5898226016 0.210726885501} O10 49 0.0 1
1 {} {0.513657468918 0.593882844084 0.151117093413} H9 50 0.0 1
8 {} {0.833749252715 0.178160221076 0.541467422958} O11 51 0.0 1
1 {} {0.433016380043 0.174440973689 0.601349640698} H10 52 0.0 1
8 {} {0.583924263658 0.177094214251 0.215832459309} O12 53 0.0 1
1 {} {0.682909423106 0.173494286291 0.155678848454} H11 54 0.0 1
14 {} {0.34831248945 0.307437795753 0.564367093051} Si32 55 0.0 1
14 {} {0.349603485583 0.383773260294 0.939541599915} Si33 56 0.0 1
14 {} {0.598490952251 0.307888052198 0.693518806486} Si34 57 0.0 1
14 {} {0.599302138415 0.385826671893 0.812152466896} Si35 58 0.0 1
14 {} {0.349750014702 0.536671089555 0.951106777725} Si36 59 0.0 1
14 {} {0.597636355173 0.540169119654 0.822958755287} Si37 60 0.0 1
14 {} {0.350022255311 0.463276553196 0.562755705622} Si38 61 0.0 1
14 {} {0.34488752496 0.228521262761 0.942787375205} Si39 62 0.0 1
14 {} {0.600283781617 0.464240235564 0.69220461624} Si40 63 0.0 1
14 {} {0.594874627814 0.229292546059 0.814858013127} Si41 64 0.0 1
8 {} {0.862135530387 0.589400309097 0.0442710095256} O13 65 0.0 1
1 {} {0.762838029845 0.593666798536 0.104611858788} H12 66 0.0 1
8 {} {0.593019847066 0.595307844268 0.742795890671} O14 67 0.0 1
14 {} {0.601947502045 0.660390482162 0.740965356162} Si42 68 0.0 1
8 {} {0.833867178021 0.177036259167 0.0410789327405} O15 69 0.0 1
1 {} {0.432795576138 0.173440361363 0.101212724388} H13 70 0.0 1
8 {} {0.583762254787 0.17843396787 0.714683356422} O16 71 0.0 1
1 {} {0.68316324973 0.174967638484 0.654677837382} H14 72 0.0 1
7 {} {0.461599277295 0.686678075885 0.635927230265} N 73 0.0 1
1 {} {0.441860263512 0.743107476191 0.649930092506} H16 74 0.0 1
9 {} {0.804523794319 0.675164881316 0.72091270591} F4 75 0.0 1
9 {} {0.360067787896 0.678502544674 0.387274155466} F5 76 0.0 1
9 {} {0.553835326365 0.680552896828 0.876898527645} F3 77 0.0 1
9 {} {0.127502653109 0.668356600935 0.557246235358} F1 78 0.0 1
9 {} {0.426142788921 0.780235728619 0.667696775021} F2 79 0.0 1
9 {} {0.583526042945 0.747629993328 0.512304409085} 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
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
44 41 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 42 58 {0 0 -1} 0
4 3 1 {-1 0 0} 0
5 20 27 {0 0 0} 0
6 22 6 {0 0 1} 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 68 33 {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 41 44 {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