./iterations/neb0_image06_iter39.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 {} {0.849007894233 0.307586494752 0.0632831226248} Si1 1 0.0 1
14 {} {0.849628143311 0.38518140747 0.443913028755} Si2 2 0.0 1
14 {} {0.0989430138708 0.307344956054 0.192223441045} Si3 3 0.0 1
14 {} {0.0989349589646 0.383492893929 0.318139765725} Si4 4 0.0 1
14 {} {0.856554022555 0.540896759656 0.436407267658} Si5 5 0.0 1
14 {} {0.103358551207 0.537617008531 0.30756684284} Si6 6 0.0 1
14 {} {0.848841715301 0.458868656861 0.0663627897289} Si7 7 0.0 1
14 {} {0.845327579668 0.229697567641 0.441903300293} Si8 8 0.0 1
14 {} {0.0996891508877 0.458614020113 0.191591569077} Si9 9 0.0 1
14 {} {0.0951564458609 0.228945069478 0.314100526113} Si10 10 0.0 1
8 {} {0.35764700403 0.594195183257 0.517964826865} O1 11 0.0 1
14 {} {0.319085978203 0.656152380023 0.521075929972} Si11 12 0.0 1
8 {} {0.111693114182 0.590032545372 0.211110049029} O2 13 0.0 1
1 {} {0.012338742719 0.593369304912 0.150124478175} H1 14 0.0 1
8 {} {0.334425413974 0.177977255536 0.540687750539} O3 15 0.0 1
1 {} {0.933410412495 0.175182454388 0.601336976374} H2 16 0.0 1
8 {} {0.0840855037285 0.177111568161 0.216041654959} O4 17 0.0 1
1 {} {0.183101143838 0.173774864873 0.155800712425} H3 18 0.0 1
14 {} {0.849379503191 0.30793943787 0.565338665805} Si12 19 0.0 1
14 {} {0.849338430128 0.384198070057 0.938542726976} Si13 20 0.0 1
14 {} {0.0992063583654 0.308809276418 0.693609032692} Si14 21 0.0 1
14 {} {0.0999782515369 0.38719534703 0.813609937523} Si15 22 0.0 1
14 {} {0.850121259611 0.537382174747 0.948191256369} Si16 23 0.0 1
14 {} {0.101358929323 0.541616890663 0.825652257077} Si17 24 0.0 1
14 {} {0.850894837843 0.463999684738 0.56267685354} Si18 25 0.0 1
14 {} {0.845343651811 0.228940463811 0.942363214005} Si19 26 0.0 1
14 {} {0.099730281753 0.466217851164 0.691600010956} Si20 27 0.0 1
14 {} {0.0955007832541 0.229948325016 0.815210522788} Si21 28 0.0 1
8 {} {0.364344284978 0.589187031625 0.0464068131889} O5 29 0.0 1
1 {} {0.263557276816 0.593581135058 0.105433707295} H4 30 0.0 1
8 {} {0.138682652053 0.603262342386 0.770274704922} O6 31 0.0 1
1 {} {0.0561359817316 0.621954818968 0.717375994659} H5 32 0.0 1
8 {} {0.334229966751 0.177251357103 0.0409969967731} O7 33 0.0 1
1 {} {0.933323194655 0.173903277106 0.101139243301} H6 34 0.0 1
8 {} {0.0844299318207 0.179156554983 0.714274045709} O8 35 0.0 1
1 {} {0.183933740067 0.175671426697 0.654319330152} H7 36 0.0 1
14 {} {0.349093130305 0.307586950598 0.0633861261176} Si22 37 0.0 1
14 {} {0.349319359434 0.385282391683 0.443261143839} Si23 38 0.0 1
14 {} {0.599081762161 0.307678983544 0.192237117649} Si24 39 0.0 1
14 {} {0.60000164672 0.383667511986 0.318747828054} Si25 40 0.0 1
14 {} {0.354607939393 0.538914407476 0.430794409937} Si26 41 0.0 1
14 {} {0.606980892219 0.53925301386 0.310127441872} Si27 42 0.0 1
14 {} {0.351841574756 0.458743015714 0.0683270503013} Si28 43 0.0 1
14 {} {0.345197881581 0.229488302364 0.441703594435} Si29 44 0.0 1
14 {} {0.601415929665 0.459629591405 0.194886319387} Si30 45 0.0 1
14 {} {0.595335750703 0.229290401933 0.314159700501} Si31 46 0.0 1
8 {} {0.85800551929 0.592901251282 0.533074375872} O9 47 0.0 1
1 {} {0.943467988086 0.621059181894 0.522312606668} H8 48 0.0 1
8 {} {0.613836382916 0.591292685535 0.212715139556} O10 49 0.0 1
1 {} {0.513784520557 0.593889427519 0.151817465249} H9 50 0.0 1
8 {} {0.834186682738 0.178253591154 0.54103635643} O11 51 0.0 1
1 {} {0.433547041426 0.174756810025 0.600995376619} H10 52 0.0 1
8 {} {0.584466479943 0.177507735304 0.215966785816} O12 53 0.0 1
1 {} {0.683430434616 0.17411060727 0.155704731245} H11 54 0.0 1
14 {} {0.348807169361 0.307853117294 0.565096321381} Si32 55 0.0 1
14 {} {0.350237236696 0.384378823494 0.939245774733} Si33 56 0.0 1
14 {} {0.599022861784 0.308312896154 0.693006181324} Si34 57 0.0 1
14 {} {0.599617889299 0.386326000968 0.813027200828} Si35 58 0.0 1
14 {} {0.348691456314 0.536578876095 0.950966500184} Si36 59 0.0 1
14 {} {0.597423837704 0.539207942565 0.825157962471} Si37 60 0.0 1
14 {} {0.350132785819 0.46420044151 0.563554010369} Si38 61 0.0 1
14 {} {0.345462274616 0.228922245283 0.942519307057} Si39 62 0.0 1
14 {} {0.600850683675 0.464588204662 0.690791935671} Si40 63 0.0 1
14 {} {0.595321310919 0.22963781675 0.815028973746} Si41 64 0.0 1
8 {} {0.861739174351 0.590055622214 0.0440078016522} O13 65 0.0 1
1 {} {0.762537490133 0.593953230694 0.104751961798} H12 66 0.0 1
8 {} {0.59410763018 0.595680005013 0.743580177889} O14 67 0.0 1
14 {} {0.603834831492 0.658565709749 0.740915288126} Si42 68 0.0 1
8 {} {0.834366150567 0.177282496002 0.0408534125369} O15 69 0.0 1
1 {} {0.433250821668 0.173972873546 0.101249040608} H13 70 0.0 1
8 {} {0.584300437006 0.178662797154 0.714593597324} O16 71 0.0 1
1 {} {0.683656413359 0.175408272104 0.654432638229} H14 72 0.0 1
7 {} {0.473049274052 0.687772812308 0.618134411919} N 73 0.0 1
1 {} {0.433773382316 0.752480456862 0.654875913354} H16 74 0.0 1
9 {} {0.797417957921 0.6794428654 0.718347987973} F4 75 0.0 1
9 {} {0.311600946074 0.678163402155 0.383839318016} F5 76 0.0 1
9 {} {0.543824551182 0.681731048028 0.870524195586} F3 77 0.0 1
9 {} {0.126875781 0.66913993941 0.572518418975} F1 78 0.0 1
9 {} {0.431543975608 0.789983008542 0.665193265506} F2 79 0.0 1
9 {} {0.586277353765 0.702571686095 0.520136816118} 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