iterations/neb0_image08_iter64.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849461000719 0.307641787689 0.0629009301664} Si1 1 0.0 1
14 {} {0.84981447237 0.385190307588 0.444611546637} Si2 2 0.0 1
14 {} {0.0995232811023 0.307433326939 0.192958196076} Si3 3 0.0 1
14 {} {0.0999106769625 0.383489021279 0.31841134054} Si4 4 0.0 1
14 {} {0.860043663052 0.541746118945 0.438760593139} Si5 5 0.0 1
14 {} {0.105542670084 0.538378034314 0.306296675031} Si6 6 0.0 1
14 {} {0.851273028411 0.458640280674 0.0657375698798} Si7 7 0.0 1
14 {} {0.845569093515 0.229720519893 0.442259630025} Si8 8 0.0 1
14 {} {0.100695954608 0.458859737217 0.194476390625} Si9 9 0.0 1
14 {} {0.0954736343289 0.228970411075 0.313822950993} Si10 10 0.0 1
8 {} {0.36216835296 0.595158993535 0.5185650627} O1 11 0.0 1
14 {} {0.354116046127 0.662071354328 0.516305362515} Si11 12 0.0 1
8 {} {0.111924898171 0.589628294175 0.208972109675} O2 13 0.0 1
1 {} {0.0112436224654 0.593663472566 0.149390840625} H1 14 0.0 1
8 {} {0.334660754821 0.17845948105 0.540721388802} O3 15 0.0 1
1 {} {0.93355311698 0.175080392993 0.601170391869} H2 16 0.0 1
8 {} {0.0843601867452 0.177264565661 0.21596650761} O4 17 0.0 1
1 {} {0.18331107778 0.173697510021 0.155795988339} H3 18 0.0 1
14 {} {0.849703529013 0.307962926003 0.564988082678} Si12 19 0.0 1
14 {} {0.850324537386 0.384169680471 0.938533134242} Si13 20 0.0 1
14 {} {0.0999029021815 0.30923732409 0.694128605555} Si14 21 0.0 1
14 {} {0.100424943169 0.387825475892 0.811960823204} Si15 22 0.0 1
14 {} {0.850601751799 0.537456996103 0.951096833172} Si16 23 0.0 1
14 {} {0.10228646032 0.542972166273 0.823452826056} Si17 24 0.0 1
14 {} {0.850871289295 0.464112195792 0.561694527238} Si18 25 0.0 1
14 {} {0.8456492669 0.228982835634 0.94265808404} Si19 26 0.0 1
14 {} {0.100542301471 0.46681562934 0.691930527714} Si20 27 0.0 1
14 {} {0.095880175799 0.23019326975 0.814775043541} Si21 28 0.0 1
8 {} {0.364241506971 0.588795289495 0.0474600924422} O5 29 0.0 1
1 {} {0.263320960095 0.594241615032 0.106311725968} H4 30 0.0 1
8 {} {0.126316536972 0.603439283971 0.776706710966} O6 31 0.0 1
1 {} {0.0910221742244 0.623675973865 0.703518328622} H5 32 0.0 1
8 {} {0.334466527067 0.177424026302 0.0410963165008} O7 33 0.0 1
1 {} {0.933547277154 0.173816075726 0.101026123937} H6 34 0.0 1
8 {} {0.084642616939 0.17950124241 0.714095329237} O8 35 0.0 1
1 {} {0.184132642863 0.175734152501 0.654293622278} H7 36 0.0 1
14 {} {0.34918067882 0.307553843767 0.0627904840807} Si22 37 0.0 1
14 {} {0.349481386963 0.38620084273 0.444951535138} Si23 38 0.0 1
14 {} {0.59907796441 0.307800263219 0.192962985895} Si24 39 0.0 1
14 {} {0.599577256447 0.383882392758 0.318663747852} Si25 40 0.0 1
14 {} {0.357508696789 0.542457476773 0.434855017231} Si26 41 0.0 1
14 {} {0.610409710201 0.539374076603 0.307709615729} Si27 42 0.0 1
14 {} {0.3520074142 0.458282851822 0.0679213622127} Si28 43 0.0 1
14 {} {0.345426736395 0.229895724401 0.44210897346} Si29 44 0.0 1
14 {} {0.603334653127 0.459448028399 0.195069876311} Si30 45 0.0 1
14 {} {0.595502058363 0.229276767214 0.313893662601} Si31 46 0.0 1
8 {} {0.870397175655 0.591451824604 0.535818486452} O9 47 0.0 1
1 {} {0.941654358762 0.623128024527 0.521427782003} H8 48 0.0 1
8 {} {0.616363012837 0.590856892112 0.210795399327} O10 49 0.0 1
1 {} {0.513945780981 0.595046846596 0.152670786183} H9 50 0.0 1
8 {} {0.834401689961 0.178306355315 0.540941181296} O11 51 0.0 1
1 {} {0.433832859411 0.174788378804 0.600745798344} H10 52 0.0 1
8 {} {0.584650233492 0.177637764669 0.215820182168} O12 53 0.0 1
1 {} {0.683649412718 0.174069075179 0.155677839066} H11 54 0.0 1
14 {} {0.349137368634 0.308499309808 0.564113526403} Si32 55 0.0 1
14 {} {0.349912340624 0.38417796953 0.93936109066} Si33 56 0.0 1
14 {} {0.598977615419 0.308435593189 0.693547245081} Si34 57 0.0 1
14 {} {0.599692120156 0.386536934281 0.812366070008} Si35 58 0.0 1
14 {} {0.351709616013 0.53656545583 0.953565765887} Si36 59 0.0 1
14 {} {0.598971913141 0.540779985944 0.821711883364} Si37 60 0.0 1
14 {} {0.350280576899 0.46521411427 0.561506052077} Si38 61 0.0 1
14 {} {0.345766356984 0.228945367346 0.942779611618} Si39 62 0.0 1
14 {} {0.600083937583 0.464851672238 0.691679955494} Si40 63 0.0 1
14 {} {0.595538335241 0.229686871547 0.814587473374} Si41 64 0.0 1
8 {} {0.860846874785 0.589800876051 0.0449535864589} O13 65 0.0 1
1 {} {0.761130260065 0.594720903115 0.105467788301} H12 66 0.0 1
8 {} {0.594393060977 0.596395015525 0.746329220185} O14 67 0.0 1
14 {} {0.588073763168 0.66188911 0.748127081899} Si42 68 0.0 1
8 {} {0.834568342643 0.177416162064 0.0408902469382} O15 69 0.0 1
1 {} {0.4334899133 0.173923066215 0.101232764989} H13 70 0.0 1
8 {} {0.584622681247 0.178796730361 0.714468869673} O16 71 0.0 1
1 {} {0.683930161389 0.175294997499 0.654411745896} H14 72 0.0 1
7 {} {0.435515487052 0.688226582034 0.653363915251} N 73 0.0 1
1 {} {0.431617725152 0.753780782281 0.661227978422} H16 74 0.0 1
9 {} {0.782641918276 0.680341445648 0.71641637306} F4 75 0.0 1
9 {} {0.274980495694 0.681536794225 0.384538290101} F5 76 0.0 1
9 {} {0.552364957432 0.678099112694 0.888625840314} F3 77 0.0 1
9 {} {0.139885540682 0.662316132528 0.573882255249} F1 78 0.0 1
9 {} {0.436169615877 0.792661565582 0.658940582206} F2 79 0.0 1
9 {} {0.560817733719 0.674634565137 0.464481209124} 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