iterations/neb0_image01_iter56.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 {} {0.847920408858 0.306703387524 0.0634278946821} Si1 1 0.0 1
14 {} {0.848050706405 0.385086339185 0.444820937253} Si2 2 0.0 1
14 {} {0.0977614721683 0.306731044975 0.193266265395} Si3 3 0.0 1
14 {} {0.0979345027709 0.383013943311 0.318085567013} Si4 4 0.0 1
14 {} {0.853478282977 0.540655644007 0.435045526709} Si5 5 0.0 1
14 {} {0.102977059799 0.537130914655 0.30872178484} Si6 6 0.0 1
14 {} {0.849817601359 0.458202786358 0.0646760298413} Si7 7 0.0 1
14 {} {0.8443401419 0.228874144696 0.441984970722} Si8 8 0.0 1
14 {} {0.0990101111721 0.458234965902 0.193146950218} Si9 9 0.0 1
14 {} {0.0943735649391 0.228215856927 0.314235900388} Si10 10 0.0 1
8 {} {0.36223658283 0.593001995706 0.518066093053} O1 11 0.0 1
14 {} {0.345270256164 0.656981065455 0.521148317649} Si11 12 0.0 1
8 {} {0.111351522614 0.589583146234 0.213062624719} O2 13 0.0 1
1 {} {0.0115883206499 0.593058134544 0.152747741315} H1 14 0.0 1
8 {} {0.333589528707 0.177670261665 0.541555094241} O3 15 0.0 1
1 {} {0.932798297313 0.174510590862 0.601896067764} H2 16 0.0 1
8 {} {0.0833715809142 0.176562549064 0.216013893784} O4 17 0.0 1
1 {} {0.182361713548 0.173106112482 0.155813438317} H3 18 0.0 1
14 {} {0.847837871452 0.30734342067 0.564247945053} Si12 19 0.0 1
14 {} {0.849119749088 0.383135697344 0.939066187846} Si13 20 0.0 1
14 {} {0.0980241734317 0.307464554222 0.69312581436} Si14 21 0.0 1
14 {} {0.0989605464594 0.385373658502 0.812053943915} Si15 22 0.0 1
14 {} {0.85012260873 0.536923281256 0.94880690957} Si16 23 0.0 1
14 {} {0.0988784182249 0.54061541021 0.82261704578} Si17 24 0.0 1
14 {} {0.849719122753 0.46388485277 0.56316914251} Si18 25 0.0 1
14 {} {0.844292420119 0.228123537181 0.942693938369} Si19 26 0.0 1
14 {} {0.0986701096839 0.464114099652 0.693259631719} Si20 27 0.0 1
14 {} {0.0943273530434 0.22888953974 0.814946099678} Si21 28 0.0 1
8 {} {0.360973274695 0.588624272924 0.0461931386425} O5 29 0.0 1
1 {} {0.26137426804 0.593208064864 0.106174898424} H4 30 0.0 1
8 {} {0.111500562974 0.59643595201 0.742491439423} O6 31 0.0 1
1 {} {0.0148587983358 0.621331962784 0.740803643085} H5 32 0.0 1
8 {} {0.333322558679 0.17644117093 0.0410643961702} O7 33 0.0 1
1 {} {0.932466205125 0.173169225386 0.101324031514} H6 34 0.0 1
8 {} {0.0835678862597 0.177867242911 0.714953224189} O8 35 0.0 1
1 {} {0.182906979535 0.174536102178 0.654854241912} H7 36 0.0 1
14 {} {0.347719399422 0.306634409283 0.0634984822497} Si22 37 0.0 1
14 {} {0.348279268723 0.384968039824 0.444518511546} Si23 38 0.0 1
14 {} {0.597798605048 0.306610108437 0.193083391094} Si24 39 0.0 1
14 {} {0.598384195091 0.382906737623 0.317724588063} Si25 40 0.0 1
14 {} {0.355342110771 0.53881270478 0.432748026331} Si26 41 0.0 1
14 {} {0.605591898973 0.53686814595 0.307152837298} Si27 42 0.0 1
14 {} {0.348636193658 0.457856377347 0.0657452791513} Si28 43 0.0 1
14 {} {0.344504839586 0.228819668685 0.441948710928} Si29 44 0.0 1
14 {} {0.600062651565 0.457995957028 0.1921124001} Si30 45 0.0 1
14 {} {0.59442997372 0.228131122798 0.314065352557} Si31 46 0.0 1
8 {} {0.842882701644 0.59565574873 0.517646005999} O9 47 0.0 1
1 {} {0.939778551669 0.620966626383 0.517767270148} H8 48 0.0 1
8 {} {0.613616305465 0.588942284027 0.210788143317} O10 49 0.0 1
1 {} {0.51238603939 0.59289448442 0.151729135598} H9 50 0.0 1
8 {} {0.833492450107 0.177773499222 0.541730436774} O11 51 0.0 1
1 {} {0.432817953297 0.174388831887 0.60175705164} H10 52 0.0 1
8 {} {0.583496845318 0.176437579079 0.215946856252} O12 53 0.0 1
1 {} {0.682448389199 0.173040555826 0.15570114507} H11 54 0.0 1
14 {} {0.348048417507 0.307299502431 0.564161026037} Si32 55 0.0 1
14 {} {0.348490341118 0.383045378887 0.939310737163} Si33 56 0.0 1
14 {} {0.597935767181 0.307420492744 0.693314091741} Si34 57 0.0 1
14 {} {0.598771223346 0.385184424956 0.812638007664} Si35 58 0.0 1
14 {} {0.347503712023 0.536489777035 0.95028547509} Si36 59 0.0 1
14 {} {0.59712657108 0.538620708484 0.824971906187} Si37 60 0.0 1
14 {} {0.348994543641 0.463346152036 0.563913517416} Si38 61 0.0 1
14 {} {0.344170298991 0.228074476967 0.94279543767} Si39 62 0.0 1
14 {} {0.599495284658 0.463496789462 0.692704711604} Si40 63 0.0 1
14 {} {0.594250826493 0.228878795725 0.815056217685} Si41 64 0.0 1
8 {} {0.861797910033 0.589339463275 0.044320210327} O13 65 0.0 1
1 {} {0.761828989256 0.593288836781 0.104666030615} H12 66 0.0 1
8 {} {0.59204159469 0.593673229848 0.742984705119} O14 67 0.0 1
14 {} {0.603549446789 0.657776475805 0.741249224086} Si42 68 0.0 1
8 {} {0.833535123169 0.176516386375 0.0410264402186} O15 69 0.0 1
1 {} {0.432334786686 0.173038292213 0.101267098152} H13 70 0.0 1
8 {} {0.583507455684 0.177878325321 0.715032322703} O16 71 0.0 1
1 {} {0.682859389865 0.174598282036 0.654917345989} H14 72 0.0 1
7 {} {0.467655704475 0.683904915871 0.63454639244} N 73 0.0 1
1 {} {0.457583458358 0.72475925494 0.640369668932} H16 74 0.0 1
9 {} {0.80686070236 0.672127437387 0.72127960556} F4 75 0.0 1
9 {} {0.390770244212 0.68035171552 0.388196057767} F5 76 0.0 1
9 {} {0.562239707961 0.681032299733 0.875141334442} F3 77 0.0 1
9 {} {0.140175395332 0.670380120728 0.536063166962} F1 78 0.0 1
9 {} {0.424388669468 0.793556209297 0.665519392417} F2 79 0.0 1
9 {} {0.579304198437 0.795848766063 0.56329679593} 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