iterations/neb0_image09_iter50.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 {} {0.849604482655 0.307944532429 0.062569930182} Si1 1 0.0 1
14 {} {0.850228643965 0.385265121574 0.444359047181} Si2 2 0.0 1
14 {} {0.0995369700874 0.307642453098 0.192567081466} Si3 3 0.0 1
14 {} {0.0997379180135 0.383591556731 0.317829714616} Si4 4 0.0 1
14 {} {0.860246803774 0.542741645233 0.439592074807} Si5 5 0.0 1
14 {} {0.104181057318 0.537918577801 0.305119017417} Si6 6 0.0 1
14 {} {0.848308631858 0.45895547939 0.0663108048556} Si7 7 0.0 1
14 {} {0.845902958215 0.229982968934 0.442249490888} Si8 8 0.0 1
14 {} {0.099637399207 0.458721522011 0.192719721671} Si9 9 0.0 1
14 {} {0.0956468579286 0.229201456038 0.313639204405} Si10 10 0.0 1
8 {} {0.33679348604 0.591945504065 0.524233900272} O1 11 0.0 1
14 {} {0.351075838722 0.65918672062 0.51766140295} Si11 12 0.0 1
8 {} {0.112992451515 0.589489312193 0.208391630452} O2 13 0.0 1
1 {} {0.012643221388 0.594326004747 0.149002908905} H1 14 0.0 1
8 {} {0.334883453535 0.178176311162 0.54035751493} O3 15 0.0 1
1 {} {0.933766979258 0.175303752844 0.600998094817} H2 16 0.0 1
8 {} {0.0845878576522 0.177464955045 0.215918670136} O4 17 0.0 1
1 {} {0.183584453281 0.173897809006 0.155797991206} H3 18 0.0 1
14 {} {0.850113379268 0.308206316732 0.565174556251} Si12 19 0.0 1
14 {} {0.849632643964 0.384580463585 0.938803583052} Si13 20 0.0 1
14 {} {0.0999117173372 0.309592883105 0.694633949836} Si14 21 0.0 1
14 {} {0.10069153492 0.388282779205 0.812935263777} Si15 22 0.0 1
14 {} {0.852286780447 0.537625838665 0.95108648307} Si16 23 0.0 1
14 {} {0.103465960426 0.543385065257 0.820649790238} Si17 24 0.0 1
14 {} {0.851208285388 0.46431068577 0.560458700451} Si18 25 0.0 1
14 {} {0.845969033205 0.229286377667 0.942573296206} Si19 26 0.0 1
14 {} {0.101318845438 0.466814214453 0.690484953456} Si20 27 0.0 1
14 {} {0.0961791137981 0.230478907042 0.814952372061} Si21 28 0.0 1
8 {} {0.364029533819 0.589363081875 0.0468398451467} O5 29 0.0 1
1 {} {0.263609990057 0.59417149825 0.106798415621} H4 30 0.0 1
8 {} {0.109677275912 0.604356601235 0.780636964575} O6 31 0.0 1
1 {} {0.110531829073 0.625986692481 0.702775755822} H5 32 0.0 1
8 {} {0.334861459748 0.177784771594 0.0410646715306} O7 33 0.0 1
1 {} {0.933884186989 0.174086125896 0.100979512717} H6 34 0.0 1
8 {} {0.0849672142245 0.179961234236 0.713866190299} O8 35 0.0 1
1 {} {0.1845309074 0.176054344317 0.654157016865} H7 36 0.0 1
14 {} {0.349555830409 0.307978260826 0.0626606540666} Si22 37 0.0 1
14 {} {0.350037880315 0.385322741634 0.443905891843} Si23 38 0.0 1
14 {} {0.599607575961 0.308128026708 0.192487468951} Si24 39 0.0 1
14 {} {0.60051506343 0.384025527882 0.318287256515} Si25 40 0.0 1
14 {} {0.352828757941 0.541129382147 0.434729216143} Si26 41 0.0 1
14 {} {0.607963426936 0.541648188342 0.311155651067} Si27 42 0.0 1
14 {} {0.35359198392 0.458844054125 0.0687624594716} Si28 43 0.0 1
14 {} {0.345535053167 0.229735654812 0.442091116492} Si29 44 0.0 1
14 {} {0.602659408959 0.460831714153 0.19868239083} Si30 45 0.0 1
14 {} {0.595808124998 0.229701830242 0.313873612389} Si31 46 0.0 1
8 {} {0.8750324467 0.590902987661 0.539574271381} O9 47 0.0 1
1 {} {0.950525898932 0.622292206189 0.531717795897} H8 48 0.0 1
8 {} {0.616857769675 0.591376992321 0.209868066947} O10 49 0.0 1
1 {} {0.514844033344 0.595621493773 0.151677843225} H9 50 0.0 1
8 {} {0.83462201754 0.178528218145 0.540758182973} O11 51 0.0 1
1 {} {0.433926754089 0.174729572401 0.600565604694} H10 52 0.0 1
8 {} {0.585018887142 0.178065187665 0.215856304547} O12 53 0.0 1
1 {} {0.684010530877 0.174431415264 0.155742418405} H11 54 0.0 1
14 {} {0.349123013033 0.308089623792 0.564638557946} Si32 55 0.0 1
14 {} {0.350966416699 0.384810099777 0.939698171475} Si33 56 0.0 1
14 {} {0.599381354522 0.308725652978 0.693566498372} Si34 57 0.0 1
14 {} {0.600050791339 0.386825589615 0.812301921987} Si35 58 0.0 1
14 {} {0.3537979122 0.537104620765 0.953445164421} Si36 59 0.0 1
14 {} {0.600850074961 0.541683242552 0.818819438261} Si37 60 0.0 1
14 {} {0.351488341434 0.464304757475 0.560280182408} Si38 61 0.0 1
14 {} {0.346222557198 0.229281405653 0.942712030383} Si39 62 0.0 1
14 {} {0.601220768497 0.465055355386 0.690863692178} Si40 63 0.0 1
14 {} {0.595995494524 0.229990167098 0.814603516689} Si41 64 0.0 1
8 {} {0.861368992893 0.590065900766 0.0441633383688} O13 65 0.0 1
1 {} {0.762459487592 0.594651349904 0.105687586289} H12 66 0.0 1
8 {} {0.594948411346 0.597204406342 0.744158032877} O14 67 0.0 1
14 {} {0.588596565758 0.662905106777 0.74509026046} Si42 68 0.0 1
8 {} {0.834873957342 0.1777814185 0.0408949207536} O15 69 0.0 1
1 {} {0.433854307882 0.174250369667 0.101212428112} H13 70 0.0 1
8 {} {0.584794891138 0.179192114855 0.714303034364} O16 71 0.0 1
1 {} {0.684120395115 0.175606177141 0.654285838134} H14 72 0.0 1
7 {} {0.443476048212 0.68901085629 0.645620665513} N 73 0.0 1
1 {} {0.438200086814 0.752663891584 0.652796007749} H16 74 0.0 1
9 {} {0.78482242648 0.68071302864 0.719505332418} F4 75 0.0 1
9 {} {0.266189138008 0.682825621387 0.392416385869} F5 76 0.0 1
9 {} {0.545688234655 0.679271457556 0.884266584649} F3 77 0.0 1
9 {} {0.141020226947 0.661984669311 0.585715498236} F1 78 0.0 1
9 {} {0.436652563744 0.791674349141 0.659815511925} F2 79 0.0 1
9 {} {0.552709625679 0.659386045489 0.452805049829} 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