./iterations/neb0_image01_iter54.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 {} {0.847904037766 0.306691883385 0.0634318778533} Si1 1 0.0 1
14 {} {0.848058600109 0.385077985485 0.44481478727} Si2 2 0.0 1
14 {} {0.0977487546994 0.306721430998 0.193245586749} Si3 3 0.0 1
14 {} {0.097953239125 0.382999850748 0.318081247581} Si4 4 0.0 1
14 {} {0.853473304727 0.540644951041 0.434988835811} Si5 5 0.0 1
14 {} {0.103031374252 0.537145464616 0.308757861729} Si6 6 0.0 1
14 {} {0.849730769038 0.458182415547 0.0646956742379} Si7 7 0.0 1
14 {} {0.844323392753 0.228870179178 0.441980847884} Si8 8 0.0 1
14 {} {0.0990403697956 0.458239362062 0.193152739759} Si9 9 0.0 1
14 {} {0.0943579988951 0.228214271857 0.314232292545} Si10 10 0.0 1
8 {} {0.362454651559 0.593037741478 0.518092962471} O1 11 0.0 1
14 {} {0.345450371185 0.657021455531 0.521098513642} Si11 12 0.0 1
8 {} {0.111384766836 0.589580646382 0.213044983573} O2 13 0.0 1
1 {} {0.0116066228508 0.593047708172 0.15273284471} H1 14 0.0 1
8 {} {0.333557341541 0.177661784749 0.541559781349} O3 15 0.0 1
1 {} {0.932772153334 0.174513237119 0.601907640379} H2 16 0.0 1
8 {} {0.0833443793055 0.176558430497 0.216014535902} O4 17 0.0 1
1 {} {0.182337932258 0.173104766824 0.155819350632} H3 18 0.0 1
14 {} {0.847814950505 0.307336291951 0.564249163304} Si12 19 0.0 1
14 {} {0.849103691737 0.383114532168 0.939051731219} Si13 20 0.0 1
14 {} {0.0979889249568 0.307450183787 0.693113710959} Si14 21 0.0 1
14 {} {0.0989598300843 0.385365102713 0.812057367979} Si15 22 0.0 1
14 {} {0.850040311571 0.536912447167 0.948758600882} Si16 23 0.0 1
14 {} {0.0988218911845 0.540612447406 0.822587236469} Si17 24 0.0 1
14 {} {0.849730920403 0.463890420115 0.563170658609} Si18 25 0.0 1
14 {} {0.844275984502 0.228120803926 0.94270316106} Si19 26 0.0 1
14 {} {0.0986728739375 0.464121040315 0.693250007432} Si20 27 0.0 1
14 {} {0.094306878042 0.228883691853 0.814956338746} Si21 28 0.0 1
8 {} {0.360976342108 0.588620890494 0.0461662909506} O5 29 0.0 1
1 {} {0.261358890466 0.59319460356 0.106157769388} H4 30 0.0 1
8 {} {0.111778653457 0.596404105906 0.742427131481} O6 31 0.0 1
1 {} {0.0149901703801 0.621366045328 0.740704153332} H5 32 0.0 1
8 {} {0.333295046619 0.176438681896 0.041070869497} O7 33 0.0 1
1 {} {0.932441825171 0.173168726285 0.10133382291} H6 34 0.0 1
8 {} {0.0835389867248 0.1778640072 0.714954689047} O8 35 0.0 1
1 {} {0.182879922449 0.174536178501 0.654856961282} H7 36 0.0 1
14 {} {0.347707239655 0.306630473463 0.0634959010843} Si22 37 0.0 1
14 {} {0.348280736687 0.384970735276 0.444532934516} Si23 38 0.0 1
14 {} {0.597782673019 0.306596792235 0.1930591261} Si24 39 0.0 1
14 {} {0.59838518376 0.382879360669 0.317735214194} Si25 40 0.0 1
14 {} {0.355393908334 0.53882316618 0.432764499458} Si26 41 0.0 1
14 {} {0.605554184809 0.536873338824 0.307164087621} Si27 42 0.0 1
14 {} {0.34863918522 0.457864898265 0.0657037091754} Si28 43 0.0 1
14 {} {0.344486859902 0.228811000915 0.441946469764} Si29 44 0.0 1
14 {} {0.599980033027 0.457991381389 0.19217437831} Si30 45 0.0 1
14 {} {0.594412644259 0.228123430203 0.314057517752} Si31 46 0.0 1
8 {} {0.842893121102 0.595688888795 0.51762579399} O9 47 0.0 1
1 {} {0.939769432656 0.620936260774 0.517865793014} H8 48 0.0 1
8 {} {0.61361122983 0.588922438965 0.210745567137} O10 49 0.0 1
1 {} {0.51238535136 0.592878420326 0.151674832827} H9 50 0.0 1
8 {} {0.83346813799 0.177773398355 0.541740422416} O11 51 0.0 1
1 {} {0.432783425711 0.174385272401 0.601764787577} H10 52 0.0 1
8 {} {0.583477978077 0.17643062497 0.21594092903} O12 53 0.0 1
1 {} {0.682425446665 0.173035698282 0.155693958108} H11 54 0.0 1
14 {} {0.348032536649 0.30729042442 0.564173598085} Si32 55 0.0 1
14 {} {0.348488115989 0.383040409057 0.939295382362} Si33 56 0.0 1
14 {} {0.597918216697 0.307420967585 0.693314643773} Si34 57 0.0 1
14 {} {0.598759176323 0.385195806876 0.812625882198} Si35 58 0.0 1
14 {} {0.347422342682 0.53649336403 0.950234661964} Si36 59 0.0 1
14 {} {0.597026377102 0.538642478157 0.824951518343} Si37 60 0.0 1
14 {} {0.349002266843 0.463374130072 0.563914385574} Si38 61 0.0 1
14 {} {0.344149976281 0.228071819666 0.942801036677} Si39 62 0.0 1
14 {} {0.599500753827 0.463523960414 0.692681118023} Si40 63 0.0 1
14 {} {0.594228907176 0.228876051705 0.815068266489} Si41 64 0.0 1
8 {} {0.861820036791 0.589309921693 0.0443290479904} O13 65 0.0 1
1 {} {0.761838464284 0.593273448035 0.104695882867} H12 66 0.0 1
8 {} {0.592000522058 0.593723693183 0.742919333687} O14 67 0.0 1
14 {} {0.60364801486 0.6578178325 0.741207273976} Si42 68 0.0 1
8 {} {0.833513824877 0.176512571281 0.041034661151} O15 69 0.0 1
1 {} {0.432310851352 0.173035285388 0.101267511879} H13 70 0.0 1
8 {} {0.583477444849 0.177878631671 0.715031833594} O16 71 0.0 1
1 {} {0.682829810536 0.174601190652 0.654918062952} H14 72 0.0 1
7 {} {0.467871876504 0.683915505265 0.63444620443} N 73 0.0 1
1 {} {0.457721906859 0.724832891963 0.640313213744} H16 74 0.0 1
9 {} {0.807026731325 0.672153682345 0.721364428722} F4 75 0.0 1
9 {} {0.390692980328 0.680322729342 0.38814487258} F5 76 0.0 1
9 {} {0.56225073135 0.681062092238 0.875010086975} F3 77 0.0 1
9 {} {0.14036183335 0.670443012015 0.536236694727} F1 78 0.0 1
9 {} {0.424064267746 0.79353452135 0.665770765821} F2 79 0.0 1
9 {} {0.579141806977 0.795758550982 0.56359299685} 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