iterations/neb0_image01_iter44.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847879542924 0.306669010686 0.063449485052} Si1 1 0.0 1
14 {} {0.848075488428 0.385059373179 0.444807519231} Si2 2 0.0 1
14 {} {0.0977265915794 0.306702426653 0.19319643411} Si3 3 0.0 1
14 {} {0.0979853792564 0.382978234483 0.318074158918} Si4 4 0.0 1
14 {} {0.853447243533 0.540707144021 0.435003963637} Si5 5 0.0 1
14 {} {0.103103057592 0.53718678572 0.308795598565} Si6 6 0.0 1
14 {} {0.849593037976 0.458165000102 0.064709479182} Si7 7 0.0 1
14 {} {0.844301922564 0.228859556262 0.441991044133} Si8 8 0.0 1
14 {} {0.0991225635164 0.458262752351 0.1931678012} Si9 9 0.0 1
14 {} {0.0943397724644 0.228207277494 0.314202484001} Si10 10 0.0 1
8 {} {0.362816951275 0.592924059261 0.517916175627} O1 11 0.0 1
14 {} {0.345559983698 0.656956095067 0.521571769299} Si11 12 0.0 1
8 {} {0.111444870228 0.58957224171 0.213046217206} O2 13 0.0 1
1 {} {0.0116304868919 0.593021144737 0.152718269495} H1 14 0.0 1
8 {} {0.333509650744 0.177650680812 0.541555131247} O3 15 0.0 1
1 {} {0.932738985158 0.174518490798 0.601922297386} H2 16 0.0 1
8 {} {0.0833015049986 0.176554433545 0.21602607594} O4 17 0.0 1
1 {} {0.182309539437 0.173105036602 0.155825195823} H3 18 0.0 1
14 {} {0.84778702033 0.3073249159 0.564260427549} Si12 19 0.0 1
14 {} {0.849073886274 0.383074806303 0.93901894652} Si13 20 0.0 1
14 {} {0.0979343558184 0.307425405138 0.69308351876} Si14 21 0.0 1
14 {} {0.0989688157613 0.38535342714 0.812076324284} Si15 22 0.0 1
14 {} {0.849928068696 0.536925672032 0.948690804054} Si16 23 0.0 1
14 {} {0.0987927466184 0.540812526716 0.822238815218} Si17 24 0.0 1
14 {} {0.849756843228 0.463903831271 0.563254966802} Si18 25 0.0 1
14 {} {0.844255528391 0.228114512095 0.942737313416} Si19 26 0.0 1
14 {} {0.0986761562673 0.464135364265 0.69318947161} Si20 27 0.0 1
14 {} {0.0942813596684 0.228868552561 0.814957288627} Si21 28 0.0 1
8 {} {0.360950642236 0.588599855319 0.0461122814556} O5 29 0.0 1
1 {} {0.261393583475 0.593165855691 0.106094156036} H4 30 0.0 1
8 {} {0.111669866805 0.596386101404 0.742483853584} O6 31 0.0 1
1 {} {0.0157229637132 0.621192729245 0.740693776641} H5 32 0.0 1
8 {} {0.333252323645 0.176438244495 0.0410676065364} O7 33 0.0 1
1 {} {0.932411902426 0.173170572903 0.101343929511} H6 34 0.0 1
8 {} {0.0834955883458 0.177860439363 0.714963099281} O8 35 0.0 1
1 {} {0.182845594323 0.174537754714 0.654859596664} H7 36 0.0 1
14 {} {0.347699252168 0.306623003599 0.0635078615767} Si22 37 0.0 1
14 {} {0.34826274252 0.384992723865 0.44457724646} Si23 38 0.0 1
14 {} {0.597755164102 0.306573187539 0.193003996863} Si24 39 0.0 1
14 {} {0.598388340244 0.382833475821 0.317752889596} Si25 40 0.0 1
14 {} {0.355504003776 0.538951139696 0.432951740629} Si26 41 0.0 1
14 {} {0.605517149227 0.536886266163 0.307128854836} Si27 42 0.0 1
14 {} {0.348645505387 0.457890530595 0.065635848688} Si28 43 0.0 1
14 {} {0.34446056051 0.2287937369 0.441958574157} Si29 44 0.0 1
14 {} {0.599837756547 0.457994168687 0.192273090714} Si30 45 0.0 1
14 {} {0.594388158747 0.228108361809 0.314034557717} Si31 46 0.0 1
8 {} {0.842833623272 0.595649179507 0.517518727044} O9 47 0.0 1
1 {} {0.939864635681 0.620903719739 0.517979060504} H8 48 0.0 1
8 {} {0.613589274173 0.58889332342 0.210722076388} O10 49 0.0 1
1 {} {0.512379957657 0.592848796679 0.151608582496} H9 50 0.0 1
8 {} {0.833430260587 0.177776005399 0.541742467456} O11 51 0.0 1
1 {} {0.432743807805 0.174381606317 0.601774661912} H10 52 0.0 1
8 {} {0.583447345837 0.176425959792 0.215948217964} O12 53 0.0 1
1 {} {0.682397800786 0.173032254193 0.15568756386} H11 54 0.0 1
14 {} {0.348026459522 0.307281177427 0.564197602575} Si32 55 0.0 1
14 {} {0.348488694634 0.383031567036 0.9392650635} Si33 56 0.0 1
14 {} {0.597894553619 0.307426474212 0.693312700227} Si34 57 0.0 1
14 {} {0.598729763944 0.385216866461 0.81261276458} Si35 58 0.0 1
14 {} {0.347274465566 0.53651411765 0.950252304685} Si36 59 0.0 1
14 {} {0.596826649806 0.538810697128 0.824762736418} Si37 60 0.0 1
14 {} {0.349013451101 0.463443470106 0.56397982966} Si38 61 0.0 1
14 {} {0.344125952483 0.228063037867 0.942825035137} Si39 62 0.0 1
14 {} {0.599499131494 0.463560933803 0.692566769372} Si40 63 0.0 1
14 {} {0.594195655195 0.228866025358 0.815075133453} Si41 64 0.0 1
8 {} {0.861743482014 0.589259030354 0.0443630826334} O13 65 0.0 1
1 {} {0.761919616539 0.593254206693 0.104714930606} H12 66 0.0 1
8 {} {0.592013794504 0.593675663087 0.743015492472} O14 67 0.0 1
14 {} {0.603262664137 0.657752942364 0.740880539406} Si42 68 0.0 1
8 {} {0.833480860169 0.176511266509 0.0410327828793} O15 69 0.0 1
1 {} {0.432279291625 0.173033475512 0.101268408582} H13 70 0.0 1
8 {} {0.583429496522 0.177880673452 0.715041167229} O16 71 0.0 1
1 {} {0.682795346221 0.174606403286 0.65491823347} H14 72 0.0 1
7 {} {0.46829518741 0.683884835558 0.634555653423} N 73 0.0 1
1 {} {0.457921814362 0.724909833939 0.640182582621} H16 74 0.0 1
9 {} {0.807592211036 0.672251221207 0.721536580515} F4 75 0.0 1
9 {} {0.390646960836 0.680385266579 0.387627798395} F5 76 0.0 1
9 {} {0.562301682063 0.681158464696 0.874858849652} F3 77 0.0 1
9 {} {0.140522174417 0.670580155491 0.536414473179} F1 78 0.0 1
9 {} {0.423509928889 0.793525731362 0.6661843239} F2 79 0.0 1
9 {} {0.579024259334 0.795603029561 0.563895179157} 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
73 72 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 72 73 {0 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 2 {1 0 0} 0
22 0 38 {0 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 78 79 {0 0 0} 0
68 63 61 {0 0 0} 0
69 55 42 {0 0 1} 0
70 38 36 {0 0 0} 0
71 30 31 {0 0 0} 0
72 26 24 {-1 0 0} 0
73 64 65 {0 0 0} 0
74 9 43 {0 0 0} 0
75 76 67 {0 0 0} 0
76 1 18 {0 0 0} 0
77 8 3 {0 0 0} 0
78 7 9 {1 0 0} 0
79 55 21 {0 0 0} 0
80 19 6 {0 0 1} 0
81 44 42 {0 0 0} 0
82 36 2 {0 0 0} 0
83 56 63 {0 0 0} 0
84 41 44 {0 0 0} 0
85 70 71 {0 0 0} 0
86 16 9 {0 0 0} 0
87 2 9 {0 0 0} 0
88 69 32 {0 0 0} 0
89 39 37 {0 0 0} 0
90 22 64 {0 0 1} 0
91 27 34 {0 0 0} 0
92 20 18 {-1 0 0} 0
93 55 36 {0 0 1} 0
94 43 14 {0 0 0} 0
95 46 4 {0 0 0} 0
96 23 30 {0 0 0} 0
97 60 37 {0 0 0} 0
98 12 5 {0 0 0} 0
99 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