./iterations/neb0_image01_iter67.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 {} {0.847994646344 0.306752591661 0.063429318724} Si1 1 0.0 1
14 {} {0.847973782289 0.38509542804 0.444782237067} Si2 2 0.0 1
14 {} {0.0977937631957 0.306763323524 0.19333448508} Si3 3 0.0 1
14 {} {0.0978169114243 0.383025058567 0.318144300251} Si4 4 0.0 1
14 {} {0.853469496284 0.540661700276 0.435115835661} Si5 5 0.0 1
14 {} {0.102909489121 0.537060038905 0.308639524401} Si6 6 0.0 1
14 {} {0.850015552272 0.458171389166 0.0647371450955} Si7 7 0.0 1
14 {} {0.84443051805 0.228892206636 0.442000223866} Si8 8 0.0 1
14 {} {0.0990157789192 0.458164557576 0.193087926143} Si9 9 0.0 1
14 {} {0.094446901667 0.228231970499 0.314256361611} Si10 10 0.0 1
8 {} {0.362013343274 0.593070319124 0.517905570292} O1 11 0.0 1
14 {} {0.344386053111 0.656970059223 0.521199394625} Si11 12 0.0 1
8 {} {0.11115525146 0.589559595067 0.213117413124} O2 13 0.0 1
1 {} {0.0115046508772 0.593152393604 0.152767327441} H1 14 0.0 1
8 {} {0.333704783655 0.177701047538 0.541557855782} O3 15 0.0 1
1 {} {0.932896458136 0.174498971926 0.601855711182} H2 16 0.0 1
8 {} {0.0834761637902 0.176588087302 0.216006413197} O4 17 0.0 1
1 {} {0.182452623008 0.173114900554 0.155810116561} H3 18 0.0 1
14 {} {0.847975721043 0.307373006383 0.564268451369} Si12 19 0.0 1
14 {} {0.849220721328 0.3831766011 0.939043251207} Si13 20 0.0 1
14 {} {0.098129225116 0.307502179886 0.693155688043} Si14 21 0.0 1
14 {} {0.0989767629038 0.385365380442 0.812119084677} Si15 22 0.0 1
14 {} {0.850211628979 0.536920488113 0.949035398928} Si16 23 0.0 1
14 {} {0.0989133626984 0.540668321821 0.822801800822} Si17 24 0.0 1
14 {} {0.849645554061 0.463855106685 0.563155277225} Si18 25 0.0 1
14 {} {0.844390405532 0.228152989946 0.942660057252} Si19 26 0.0 1
14 {} {0.0986383233114 0.464074128961 0.6933254954} Si20 27 0.0 1
14 {} {0.0944177475428 0.228917997493 0.814917391732} Si21 28 0.0 1
8 {} {0.361009345347 0.5886191355 0.0463078710478} O5 29 0.0 1
1 {} {0.261378162763 0.593247650411 0.106214599236} H4 30 0.0 1
8 {} {0.11085863102 0.596440777127 0.74277456338} O6 31 0.0 1
1 {} {0.0139425145874 0.621348424649 0.741030761962} H5 32 0.0 1
8 {} {0.333440396527 0.176454322495 0.0410396073307} O7 33 0.0 1
1 {} {0.932548812255 0.173169666208 0.101287980232} H6 34 0.0 1
8 {} {0.0836752791941 0.177890276768 0.714942870245} O8 35 0.0 1
1 {} {0.183009308318 0.174539007296 0.654854605386} H7 36 0.0 1
14 {} {0.347757900974 0.306644619971 0.0635301717383} Si22 37 0.0 1
14 {} {0.3483227175 0.384884574879 0.444308107908} Si23 38 0.0 1
14 {} {0.597884631101 0.306676661442 0.193154162763} Si24 39 0.0 1
14 {} {0.598471246116 0.382987857886 0.317687094401} Si25 40 0.0 1
14 {} {0.355191695414 0.538837753207 0.43285268882} Si26 41 0.0 1
14 {} {0.605504395702 0.536880603548 0.30723258091} Si27 42 0.0 1
14 {} {0.348738782405 0.457820161275 0.0658699842292} Si28 43 0.0 1
14 {} {0.34456882228 0.228840859778 0.441939068024} Si29 44 0.0 1
14 {} {0.600264536609 0.458001872802 0.191976431501} Si30 45 0.0 1
14 {} {0.594505193032 0.228164615018 0.314098813584} Si31 46 0.0 1
8 {} {0.842942726374 0.595630889676 0.517686172762} O9 47 0.0 1
1 {} {0.939614215202 0.621044897281 0.517452714101} H8 48 0.0 1
8 {} {0.61366346874 0.588971209147 0.210919013573} O10 49 0.0 1
1 {} {0.512445201025 0.592975493298 0.151904429291} H9 50 0.0 1
8 {} {0.83359295913 0.177779572461 0.541707711615} O11 51 0.0 1
1 {} {0.432944392334 0.174402618773 0.601736190365} H10 52 0.0 1
8 {} {0.583584594601 0.176475863301 0.215965243715} O12 53 0.0 1
1 {} {0.682522145612 0.173054115076 0.155725941429} H11 54 0.0 1
14 {} {0.348075486635 0.30729055318 0.564168584524} Si32 55 0.0 1
14 {} {0.348475060324 0.383050898993 0.939325286123} Si33 56 0.0 1
14 {} {0.598002640959 0.307398768279 0.693245279172} Si34 57 0.0 1
14 {} {0.59882653346 0.385121112506 0.812766554408} Si35 58 0.0 1
14 {} {0.347879449612 0.536488508557 0.950377820082} Si36 59 0.0 1
14 {} {0.597435748521 0.538634049613 0.824969666437} Si37 60 0.0 1
14 {} {0.349021374955 0.463252650754 0.563876388313} Si38 61 0.0 1
14 {} {0.344256368557 0.228089086111 0.942777804736} Si39 62 0.0 1
14 {} {0.599534610309 0.463423338217 0.692816146134} Si40 63 0.0 1
14 {} {0.594309369349 0.228878445342 0.815041312518} Si41 64 0.0 1
8 {} {0.861823693088 0.58942034548 0.0442761544728} O13 65 0.0 1
1 {} {0.761794479071 0.593351011884 0.104524432294} H12 66 0.0 1
8 {} {0.591793131336 0.59367125482 0.743146783774} O14 67 0.0 1
14 {} {0.603129379862 0.657680875619 0.741571051972} Si42 68 0.0 1
8 {} {0.833628206952 0.176541916547 0.0409998738725} O15 69 0.0 1
1 {} {0.432424184419 0.173047363028 0.101255222259} H13 70 0.0 1
8 {} {0.583619413439 0.177874307291 0.715023828316} O16 71 0.0 1
1 {} {0.682969143728 0.174585834346 0.654914740684} H14 72 0.0 1
7 {} {0.467288968359 0.683688926882 0.634659604308} N 73 0.0 1
1 {} {0.456840176024 0.724529396602 0.640639989719} H16 74 0.0 1
9 {} {0.806348511923 0.672025636567 0.720799093056} F4 75 0.0 1
9 {} {0.391736574209 0.680276971365 0.388475864251} F5 76 0.0 1
9 {} {0.562060131628 0.680788287384 0.875595314081} F3 77 0.0 1
9 {} {0.138809233728 0.670151368166 0.535756285631} F1 78 0.0 1
9 {} {0.425646509311 0.793599547096 0.664551343221} F2 79 0.0 1
9 {} {0.579956629619 0.796310530776 0.562268434888} 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