iterations/neb0_image04_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848360092855 0.307070390642 0.0630121151777} Si1 1 0.0 1
14 {} {0.84879168448 0.385170792841 0.444791091513} Si2 2 0.0 1
14 {} {0.0983346271524 0.307007629119 0.19305582603} Si3 3 0.0 1
14 {} {0.0985969122398 0.383190376866 0.317927008231} Si4 4 0.0 1
14 {} {0.855897278613 0.54113544153 0.436706272624} Si5 5 0.0 1
14 {} {0.103459413527 0.53745719887 0.307299991206} Si6 6 0.0 1
14 {} {0.849829516847 0.458774923474 0.0644251172232} Si7 7 0.0 1
14 {} {0.845059912745 0.229288060925 0.442209111289} Si8 8 0.0 1
14 {} {0.0995263817681 0.458473488153 0.193079640928} Si9 9 0.0 1
14 {} {0.0949106843855 0.228539589331 0.313904976676} Si10 10 0.0 1
8 {} {0.353264182818 0.593154954534 0.520598959624} O1 11 0.0 1
14 {} {0.337219745906 0.658176740321 0.522624216866} Si11 12 0.0 1
8 {} {0.11136555354 0.589623747887 0.211670458796} O2 13 0.0 1
1 {} {0.0116052417632 0.593458438665 0.151364057728} H1 14 0.0 1
8 {} {0.334011011206 0.17791137829 0.541193692811} O3 15 0.0 1
1 {} {0.93312567092 0.174687606505 0.601555910597} H2 16 0.0 1
8 {} {0.0836880410757 0.176892517068 0.215946769891} O4 17 0.0 1
1 {} {0.18271442902 0.17326679369 0.15586406654} H3 18 0.0 1
14 {} {0.848769670548 0.307661188867 0.564502121873} Si12 19 0.0 1
14 {} {0.849137860006 0.383634073889 0.938995891275} Si13 20 0.0 1
14 {} {0.0988585592985 0.308188759175 0.693818284617} Si14 21 0.0 1
14 {} {0.0994686096241 0.3864405995 0.812223936766} Si15 22 0.0 1
14 {} {0.850183895855 0.537745629627 0.948626180091} Si16 23 0.0 1
14 {} {0.101348888009 0.541573894877 0.82370129549} Si17 24 0.0 1
14 {} {0.850079429523 0.464030153947 0.562743072181} Si18 25 0.0 1
14 {} {0.845007798033 0.228462954429 0.942723495958} Si19 26 0.0 1
14 {} {0.0992162879082 0.465349460978 0.69339275696} Si20 27 0.0 1
14 {} {0.0951131495182 0.229346345647 0.814824289224} Si21 28 0.0 1
8 {} {0.36253075889 0.588693227131 0.0470704586349} O5 29 0.0 1
1 {} {0.262340905647 0.593845173578 0.10629509234} H4 30 0.0 1
8 {} {0.126868954582 0.598778684478 0.75243212281} O6 31 0.0 1
1 {} {0.0295630192389 0.622568905666 0.735117639229} H5 32 0.0 1
8 {} {0.333819957198 0.176924060184 0.0411069520348} O7 33 0.0 1
1 {} {0.932910570827 0.173364920128 0.101177188264} H6 34 0.0 1
8 {} {0.08402404695 0.178542018566 0.714509804432} O8 35 0.0 1
1 {} {0.18343883086 0.174913332647 0.654580182977} H7 36 0.0 1
14 {} {0.348299207554 0.307040133506 0.063005287673} Si22 37 0.0 1
14 {} {0.348683757316 0.38541800096 0.444737705365} Si23 38 0.0 1
14 {} {0.598285678776 0.307024863387 0.192985559704} Si24 39 0.0 1
14 {} {0.598871356851 0.383226233909 0.317899723969} Si25 40 0.0 1
14 {} {0.354082033535 0.539925890518 0.433978348405} Si26 41 0.0 1
14 {} {0.606130877087 0.538273080171 0.30831045512} Si27 42 0.0 1
14 {} {0.350233933876 0.458180684989 0.0663231806065} Si28 43 0.0 1
14 {} {0.345029524373 0.229138391336 0.442051247098} Si29 44 0.0 1
14 {} {0.600950324355 0.458848912089 0.193891755138} Si30 45 0.0 1
14 {} {0.595075676542 0.228610996204 0.313941855038} Si31 46 0.0 1
8 {} {0.85413953162 0.593751353172 0.526551394412} O9 47 0.0 1
1 {} {0.940139781902 0.622343591226 0.51935793684} H8 48 0.0 1
8 {} {0.614343855278 0.589811034641 0.211250776098} O10 49 0.0 1
1 {} {0.513074671429 0.593988934267 0.152234076353} H9 50 0.0 1
8 {} {0.833835540919 0.178112322576 0.541466172831} O11 51 0.0 1
1 {} {0.433203063213 0.174399550798 0.601311163971} H10 52 0.0 1
8 {} {0.583988196944 0.177006677294 0.215889837272} O12 53 0.0 1
1 {} {0.682953483493 0.173410016012 0.155745196604} H11 54 0.0 1
14 {} {0.348558430693 0.307692917986 0.56412486902} Si32 55 0.0 1
14 {} {0.349291651064 0.383600194127 0.939384880426} Si33 56 0.0 1
14 {} {0.598498317041 0.307923568488 0.693560936172} Si34 57 0.0 1
14 {} {0.598986495296 0.385901332139 0.81220652013} Si35 58 0.0 1
14 {} {0.349185628918 0.536677271207 0.951621214913} Si36 59 0.0 1
14 {} {0.596975216291 0.539908547115 0.823613667554} Si37 60 0.0 1
14 {} {0.348976168359 0.464051927833 0.562981908966} Si38 61 0.0 1
14 {} {0.345037902186 0.228433024286 0.942798093152} Si39 62 0.0 1
14 {} {0.599380807602 0.464388080092 0.692446087863} Si40 63 0.0 1
14 {} {0.595005630482 0.229229925702 0.814748088464} Si41 64 0.0 1
8 {} {0.861598748477 0.589622034584 0.0448718843486} O13 65 0.0 1
1 {} {0.76176621888 0.594204548135 0.105050538088} H12 66 0.0 1
8 {} {0.595193667402 0.595025192586 0.743408128408} O14 67 0.0 1
14 {} {0.602959456506 0.660126545576 0.73971774035} Si42 68 0.0 1
8 {} {0.833912669867 0.176958301476 0.0410412757064} O15 69 0.0 1
1 {} {0.43283758336 0.173345520976 0.101211934474} H13 70 0.0 1
8 {} {0.583930810011 0.178339247905 0.714709682496} O16 71 0.0 1
1 {} {0.68327739852 0.174824260785 0.654682182949} H14 72 0.0 1
7 {} {0.467665430398 0.685126023223 0.630619184358} N 73 0.0 1
1 {} {0.435975717354 0.746199086191 0.654717617321} H16 74 0.0 1
9 {} {0.804476597288 0.674618406506 0.720474818278} F4 75 0.0 1
9 {} {0.361109227343 0.679192498284 0.38573685032} F5 76 0.0 1
9 {} {0.55742880458 0.680099587735 0.875664718445} F3 77 0.0 1
9 {} {0.132103418274 0.66846455318 0.548780521703} F1 78 0.0 1
9 {} {0.415201939164 0.783705729863 0.677431193181} F2 79 0.0 1
9 {} {0.592946657251 0.744921864526 0.512645103151} 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
38 0 0 0
2 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
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 38 {0 0 0} 0
21 0 2 {1 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 63 61 {0 0 0} 0
67 55 42 {0 0 1} 0
68 38 36 {0 0 0} 0
69 30 31 {0 0 0} 0
70 26 24 {-1 0 0} 0
71 64 65 {0 0 0} 0
72 9 43 {0 0 0} 0
73 76 67 {0 0 0} 0
74 1 18 {0 0 0} 0
75 8 3 {0 0 0} 0
76 7 9 {1 0 0} 0
77 55 21 {0 0 0} 0
78 19 6 {0 0 1} 0
79 44 42 {0 0 0} 0
80 36 2 {0 0 0} 0
81 56 63 {0 0 0} 0
82 41 44 {0 0 0} 0
83 70 71 {0 0 0} 0
84 16 9 {0 0 0} 0
85 2 9 {0 0 0} 0
86 69 32 {0 0 0} 0
87 39 37 {0 0 0} 0
88 22 64 {0 0 1} 0
89 27 34 {0 0 0} 0
90 20 18 {-1 0 0} 0
91 55 36 {0 0 1} 0
92 43 14 {0 0 0} 0
93 46 4 {0 0 0} 0
94 23 30 {0 0 0} 0
95 60 37 {0 0 0} 0
96 12 5 {0 0 0} 0
97 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