./iterations/neb0_image02_iter70.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.84835474923 0.307083004231 0.0632715376655} Si1 1 0.0 1
14 {} {0.848371015386 0.385204572143 0.444816533599} Si2 2 0.0 1
14 {} {0.0982425543691 0.306975279497 0.193199863483} Si3 3 0.0 1
14 {} {0.0980939918771 0.383151127899 0.318213918519} Si4 4 0.0 1
14 {} {0.854776759168 0.540776852495 0.435803374765} Si5 5 0.0 1
14 {} {0.102939638266 0.537119799001 0.307894246505} Si6 6 0.0 1
14 {} {0.850681131602 0.458415332883 0.0647858328074} Si7 7 0.0 1
14 {} {0.844880439561 0.229171346657 0.442102070143} Si8 8 0.0 1
14 {} {0.0992972071266 0.458156964886 0.193030516837} Si9 9 0.0 1
14 {} {0.0947958632427 0.228461111757 0.314185075979} Si10 10 0.0 1
8 {} {0.356104458415 0.592408224358 0.519947966012} O1 11 0.0 1
14 {} {0.335705786994 0.656231855591 0.525308068714} Si11 12 0.0 1
8 {} {0.11104425951 0.589634444691 0.212477910443} O2 13 0.0 1
1 {} {0.0113998287135 0.593376038522 0.152056577043} H1 14 0.0 1
8 {} {0.33403883625 0.177843316782 0.541352721287} O3 15 0.0 1
1 {} {0.933179725994 0.174700074279 0.601731871933} H2 16 0.0 1
8 {} {0.0838370163488 0.176773632857 0.216048736884} O4 17 0.0 1
1 {} {0.182770465848 0.173306386933 0.155831529865} H3 18 0.0 1
14 {} {0.848701135718 0.307621911104 0.564541656707} Si12 19 0.0 1
14 {} {0.849449777602 0.383565789106 0.938945060906} Si13 20 0.0 1
14 {} {0.0987699118057 0.307978748306 0.693471031131} Si14 21 0.0 1
14 {} {0.0992157362111 0.385970652876 0.812212843621} Si15 22 0.0 1
14 {} {0.851238527386 0.537234687914 0.949380009424} Si16 23 0.0 1
14 {} {0.100994388325 0.541103192422 0.824169235708} Si17 24 0.0 1
14 {} {0.849964392069 0.463922467757 0.562910200461} Si18 25 0.0 1
14 {} {0.844918006213 0.228430674483 0.942602206535} Si19 26 0.0 1
14 {} {0.0987500768019 0.464724346424 0.693334372361} Si20 27 0.0 1
14 {} {0.0950141935985 0.229268592814 0.81490651599} Si21 28 0.0 1
8 {} {0.362096739117 0.588733875233 0.0468747918333} O5 29 0.0 1
1 {} {0.26196557527 0.593559981645 0.106323961544} H4 30 0.0 1
8 {} {0.118840402268 0.597990363678 0.749103481681} O6 31 0.0 1
1 {} {0.0200609516936 0.62179100529 0.739007010396} H5 32 0.0 1
8 {} {0.333939185867 0.176733371964 0.0410574142269} O7 33 0.0 1
1 {} {0.93288475421 0.173387824494 0.101243291942} H6 34 0.0 1
8 {} {0.0841077891757 0.178303874584 0.71475941971} O8 35 0.0 1
1 {} {0.183430865989 0.174864902893 0.654686565457} H7 36 0.0 1
14 {} {0.348191986539 0.306927150315 0.0632852792701} Si22 37 0.0 1
14 {} {0.348647061421 0.384899469318 0.444133202637} Si23 38 0.0 1
14 {} {0.598268345347 0.307038069977 0.193126700677} Si24 39 0.0 1
14 {} {0.598950689621 0.383361193287 0.317764392947} Si25 40 0.0 1
14 {} {0.354321732523 0.538819652845 0.432949306229} Si26 41 0.0 1
14 {} {0.606088122599 0.537550638036 0.308088676873} Si27 42 0.0 1
14 {} {0.349817534188 0.457861997409 0.0668856050482} Si28 43 0.0 1
14 {} {0.34489066854 0.229084781193 0.442004273531} Si29 44 0.0 1
14 {} {0.601529429238 0.458502369022 0.192580054792} Si30 45 0.0 1
14 {} {0.594865747752 0.228495942871 0.314145925582} Si31 46 0.0 1
8 {} {0.848099678451 0.594576425489 0.522638426205} O9 47 0.0 1
1 {} {0.940109684524 0.621449336502 0.517981604252} H8 48 0.0 1
8 {} {0.613992582885 0.589625527343 0.211747354574} O10 49 0.0 1
1 {} {0.512855454259 0.593487931793 0.152525852358} H9 50 0.0 1
8 {} {0.833935000953 0.177962740235 0.54154953837} O11 51 0.0 1
1 {} {0.433259311079 0.174527004915 0.601516273467} H10 52 0.0 1
8 {} {0.584006410795 0.176792924005 0.216032947708} O12 53 0.0 1
1 {} {0.682904151211 0.173381602264 0.155767058069} H11 54 0.0 1
14 {} {0.348542431041 0.307478359544 0.564316398029} Si32 55 0.0 1
14 {} {0.348836487745 0.383443668462 0.939323771665} Si33 56 0.0 1
14 {} {0.598522125964 0.307624027481 0.69328196162} Si34 57 0.0 1
14 {} {0.599142065581 0.385340734165 0.812681019255} Si35 58 0.0 1
14 {} {0.34960210145 0.536382765908 0.951558246456} Si36 59 0.0 1
14 {} {0.598558662028 0.538482324666 0.825421000943} Si37 60 0.0 1
14 {} {0.348827073231 0.463202766467 0.56359570537} Si38 61 0.0 1
14 {} {0.344860819685 0.228341268853 0.942727308653} Si39 62 0.0 1
14 {} {0.599677302151 0.463517621235 0.692496138584} Si40 63 0.0 1
14 {} {0.594809091407 0.229104741571 0.814938347718} Si41 64 0.0 1
8 {} {0.861659927179 0.589819319595 0.0443791253958} O13 65 0.0 1
1 {} {0.761615450474 0.593815779024 0.104590859745} H12 66 0.0 1
8 {} {0.592729349831 0.593603415782 0.744343042449} O14 67 0.0 1
14 {} {0.599447742187 0.657646721723 0.743796484265} Si42 68 0.0 1
8 {} {0.833995995805 0.176822602921 0.0409619994231} O15 69 0.0 1
1 {} {0.432871698166 0.173344915595 0.101314480962} H13 70 0.0 1
8 {} {0.583989722039 0.178120644032 0.714878673948} O16 71 0.0 1
1 {} {0.683307911547 0.174821299838 0.654755606585} H14 72 0.0 1
7 {} {0.458277185994 0.682661288401 0.638935436043} N 73 0.0 1
1 {} {0.450570619193 0.72372153234 0.64274472144} H16 74 0.0 1
9 {} {0.800096365023 0.673635149198 0.719476333782} F4 75 0.0 1
9 {} {0.378661374465 0.680331839186 0.392952130338} F5 76 0.0 1
9 {} {0.560128701949 0.679631198567 0.879022447823} F3 77 0.0 1
9 {} {0.128888260497 0.668049338551 0.541572150597} F1 78 0.0 1
9 {} {0.444523529174 0.792288918377 0.650505760963} F2 79 0.0 1
9 {} {0.576310868854 0.784881679792 0.533372310683} 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
2 0 0 0
38 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
79 78 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 2 {1 0 0} 0
21 0 38 {0 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 78 79 {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 41 44 {0 0 0} 0
84 70 71 {0 0 0} 0
85 16 9 {0 0 0} 0
86 2 9 {0 0 0} 0
87 69 32 {0 0 0} 0
88 39 37 {0 0 0} 0
89 22 64 {0 0 1} 0
90 27 34 {0 0 0} 0
91 20 18 {-1 0 0} 0
92 55 36 {0 0 1} 0
93 43 14 {0 0 0} 0
94 46 4 {0 0 0} 0
95 23 30 {0 0 0} 0
96 60 37 {0 0 0} 0
97 12 5 {0 0 0} 0
98 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