iterations/neb0_image01_iter17.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 {} {0.84781211335 0.306655533135 0.0634200581006} Si1 1 0.0 1
14 {} {0.848075586033 0.385019298948 0.444727491516} Si2 2 0.0 1
14 {} {0.097643245849 0.306687939806 0.193226367821} Si3 3 0.0 1
14 {} {0.0980039690154 0.382910610131 0.318079073636} Si4 4 0.0 1
14 {} {0.853687288751 0.540673054779 0.434752816219} Si5 5 0.0 1
14 {} {0.103298121281 0.537097013696 0.308519780332} Si6 6 0.0 1
14 {} {0.84915020641 0.45789872826 0.065149505943} Si7 7 0.0 1
14 {} {0.844150051695 0.228835068241 0.441993739442} Si8 8 0.0 1
14 {} {0.0990512273083 0.458106852479 0.193081867517} Si9 9 0.0 1
14 {} {0.0942174257483 0.228198558228 0.314247066788} Si10 10 0.0 1
8 {} {0.363199696138 0.593288202024 0.5184735388} O1 11 0.0 1
14 {} {0.347940046045 0.657656357956 0.520760350936} Si11 12 0.0 1
8 {} {0.111530369692 0.589495735039 0.212911702293} O2 13 0.0 1
1 {} {0.0117758975966 0.59308320128 0.152593543907} H1 14 0.0 1
8 {} {0.333293409057 0.177618320004 0.541594794356} O3 15 0.0 1
1 {} {0.932575280015 0.174525833995 0.602031692745} H2 16 0.0 1
8 {} {0.0831445413453 0.176553289461 0.216060112815} O4 17 0.0 1
1 {} {0.18215320436 0.173082674598 0.155878934492} H3 18 0.0 1
14 {} {0.847640106246 0.307314314292 0.564203859073} Si12 19 0.0 1
14 {} {0.849063764089 0.383025910408 0.93897759623} Si13 20 0.0 1
14 {} {0.097723915019 0.307380034039 0.693134698521} Si14 21 0.0 1
14 {} {0.0989016160794 0.385279218648 0.811962385624} Si15 22 0.0 1
14 {} {0.849395229485 0.536618747631 0.949202412738} Si16 23 0.0 1
14 {} {0.0977748629675 0.540305186317 0.823027966939} Si17 24 0.0 1
14 {} {0.849707551441 0.463848811232 0.562905269707} Si18 25 0.0 1
14 {} {0.844121803488 0.228087846691 0.94279642546} Si19 26 0.0 1
14 {} {0.098686910288 0.463905736295 0.693001118222} Si20 27 0.0 1
14 {} {0.094113889782 0.228861312769 0.815009199671} Si21 28 0.0 1
8 {} {0.360651684856 0.588565379382 0.0459509922584} O5 29 0.0 1
1 {} {0.261143911267 0.593134755465 0.106124753888} H4 30 0.0 1
8 {} {0.111304653724 0.596145537989 0.742622520286} O6 31 0.0 1
1 {} {0.0173081278494 0.62202141489 0.738692155956} H5 32 0.0 1
8 {} {0.333104636347 0.176426589604 0.0410987968808} O7 33 0.0 1
1 {} {0.932235226479 0.173147526803 0.101462898536} H6 34 0.0 1
8 {} {0.0833352259672 0.177860389501 0.715012872961} O8 35 0.0 1
1 {} {0.182657592168 0.174531384821 0.654889783407} H7 36 0.0 1
14 {} {0.347570720908 0.306612559762 0.0634451745565} Si22 37 0.0 1
14 {} {0.348407705923 0.384768819349 0.444382943354} Si23 38 0.0 1
14 {} {0.597673602737 0.306546459965 0.192994830954} Si24 39 0.0 1
14 {} {0.598474329789 0.382764015332 0.317705442194} Si25 40 0.0 1
14 {} {0.35536384935 0.538998438537 0.433224025049} Si26 41 0.0 1
14 {} {0.605368097605 0.536880297501 0.307140022233} Si27 42 0.0 1
14 {} {0.348680915433 0.457816358785 0.0655652626094} Si28 43 0.0 1
14 {} {0.344336721681 0.228738376853 0.441952980792} Si29 44 0.0 1
14 {} {0.599464991485 0.457900636923 0.192540899405} Si30 45 0.0 1
14 {} {0.594269051797 0.228046845665 0.313981265235} Si31 46 0.0 1
8 {} {0.842413027241 0.595778295125 0.516986761508} O9 47 0.0 1
1 {} {0.939756829282 0.620836795718 0.518858581993} H8 48 0.0 1
8 {} {0.6137484862 0.588686083208 0.210169076312} O10 49 0.0 1
1 {} {0.512459460952 0.592803418615 0.151149676289} H9 50 0.0 1
8 {} {0.833295535398 0.177780324292 0.541818828856} O11 51 0.0 1
1 {} {0.432467936486 0.174355971013 0.601862025163} H10 52 0.0 1
8 {} {0.583343721405 0.176366612704 0.215883715395} O12 53 0.0 1
1 {} {0.682243425849 0.172967504665 0.155567204903} H11 54 0.0 1
14 {} {0.347787742824 0.307183094419 0.564251655755} Si32 55 0.0 1
14 {} {0.348431212909 0.382998495555 0.939177169421} Si33 56 0.0 1
14 {} {0.597759027346 0.307378483473 0.693263249676} Si34 57 0.0 1
14 {} {0.598760657062 0.385173282781 0.812582606991} Si35 58 0.0 1
14 {} {0.347478946116 0.53649582233 0.950034617404} Si36 59 0.0 1
14 {} {0.596975679565 0.539068192799 0.824354634028} Si37 60 0.0 1
14 {} {0.349207119316 0.46320325106 0.563740347259} Si38 61 0.0 1
14 {} {0.343965156632 0.228049015325 0.942862550543} Si39 62 0.0 1
14 {} {0.599604667308 0.463567393876 0.692610679862} Si40 63 0.0 1
14 {} {0.59406064822 0.228854811035 0.815132982295} Si41 64 0.0 1
8 {} {0.862123823897 0.589062572908 0.0442838913133} O13 65 0.0 1
1 {} {0.762064063567 0.593058509404 0.104668573807} H12 66 0.0 1
8 {} {0.591143069596 0.594164222087 0.742595096763} O14 67 0.0 1
14 {} {0.604138889678 0.658398877088 0.740771453637} Si42 68 0.0 1
8 {} {0.833365911307 0.176481217216 0.0410909575016} O15 69 0.0 1
1 {} {0.432147186217 0.172994357213 0.101278075723} H13 70 0.0 1
8 {} {0.583251492917 0.177890549815 0.715053578364} O16 71 0.0 1
1 {} {0.682584265095 0.17461876106 0.65490401256} H14 72 0.0 1
7 {} {0.47134059607 0.684449311137 0.633148053895} N 73 0.0 1
1 {} {0.458205228324 0.725977629391 0.640329845073} H16 74 0.0 1
9 {} {0.807825232659 0.672139686779 0.721149324988} F4 75 0.0 1
9 {} {0.391101653651 0.68006055802 0.386994086118} F5 76 0.0 1
9 {} {0.56181092459 0.681031740533 0.874859061062} F3 77 0.0 1
9 {} {0.142465036014 0.67056568553 0.537925905004} F1 78 0.0 1
9 {} {0.420663857719 0.793262574751 0.668386255406} F2 79 0.0 1
9 {} {0.57886978375 0.795812030439 0.565995797467} 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