iterations/neb0_image03_iter49.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848376936775 0.307106006059 0.0630120283834} Si1 1 0.0 1
14 {} {0.848881323157 0.385162296633 0.444794719502} Si2 2 0.0 1
14 {} {0.098351677322 0.307017502985 0.192953150361} Si3 3 0.0 1
14 {} {0.098642216966 0.383197617714 0.317852865041} Si4 4 0.0 1
14 {} {0.855741267374 0.541179804301 0.436567100813} Si5 5 0.0 1
14 {} {0.103696620055 0.537584317121 0.307729481582} Si6 6 0.0 1
14 {} {0.849827271078 0.458746647065 0.0647808170749} Si7 7 0.0 1
14 {} {0.845045178707 0.229339777565 0.442160682822} Si8 8 0.0 1
14 {} {0.0997399438358 0.458518297158 0.193214412796} Si9 9 0.0 1
14 {} {0.0949146656186 0.228581873769 0.313936233367} Si10 10 0.0 1
8 {} {0.355792022038 0.59292148469 0.521727494039} O1 11 0.0 1
14 {} {0.3327889696 0.657385153881 0.529100249889} Si11 12 0.0 1
8 {} {0.111499117566 0.589692530411 0.211695219198} O2 13 0.0 1
1 {} {0.0118043523182 0.593352910957 0.151244132115} H1 14 0.0 1
8 {} {0.334043748341 0.177851291006 0.541126449574} O3 15 0.0 1
1 {} {0.933137078175 0.17478106345 0.601549816235} H2 16 0.0 1
8 {} {0.0837354707947 0.176876086061 0.215977721378} O4 17 0.0 1
1 {} {0.182750836235 0.173363668524 0.155845978369} H3 18 0.0 1
14 {} {0.848795609919 0.307683170538 0.564560935419} Si12 19 0.0 1
14 {} {0.849126626813 0.383664235957 0.939115381496} Si13 20 0.0 1
14 {} {0.09884508801 0.308192980077 0.693807132162} Si14 21 0.0 1
14 {} {0.0995405700748 0.386467866739 0.812343166696} Si15 22 0.0 1
14 {} {0.849849852491 0.537577756295 0.948635894012} Si16 23 0.0 1
14 {} {0.101001921573 0.541741059607 0.823603992805} Si17 24 0.0 1
14 {} {0.850180173693 0.464059618062 0.562527447625} Si18 25 0.0 1
14 {} {0.845029825337 0.22852364245 0.942696851064} Si19 26 0.0 1
14 {} {0.0991519729495 0.465418732017 0.693358662167} Si20 27 0.0 1
14 {} {0.0951254240012 0.229385618545 0.814882206876} Si21 28 0.0 1
8 {} {0.362628384155 0.588708984302 0.0467434076878} O5 29 0.0 1
1 {} {0.262526444882 0.593648702247 0.106085453174} H4 30 0.0 1
8 {} {0.128739520274 0.599085880476 0.753398197545} O6 31 0.0 1
1 {} {0.031730680942 0.622505289836 0.733807771513} H5 32 0.0 1
8 {} {0.333860506455 0.17691888449 0.0410741958201} O7 33 0.0 1
1 {} {0.93294464081 0.173465342739 0.101196363739} H6 34 0.0 1
8 {} {0.084066010368 0.178546208699 0.714503257025} O8 35 0.0 1
1 {} {0.183488686856 0.175029467801 0.654533881529} H7 36 0.0 1
14 {} {0.348374760493 0.307086167407 0.0630387321646} Si22 37 0.0 1
14 {} {0.348815795299 0.385332194825 0.44467150438} Si23 38 0.0 1
14 {} {0.59836501623 0.307072297794 0.192883822093} Si24 39 0.0 1
14 {} {0.599033799533 0.383236201276 0.317853222685} Si25 40 0.0 1
14 {} {0.354508731968 0.539960194031 0.433812011427} Si26 41 0.0 1
14 {} {0.606085311427 0.538451197733 0.308700459969} Si27 42 0.0 1
14 {} {0.350349282383 0.458353626166 0.0663577012895} Si28 43 0.0 1
14 {} {0.34502463296 0.229152375098 0.442017662521} Si29 44 0.0 1
14 {} {0.600864574099 0.458995337793 0.194297128184} Si30 45 0.0 1
14 {} {0.595056696451 0.228692161854 0.313958660024} Si31 46 0.0 1
8 {} {0.853479710679 0.59389387975 0.526399868344} O9 47 0.0 1
1 {} {0.941924775463 0.621777923306 0.52051409172} H8 48 0.0 1
8 {} {0.61425827569 0.590020808855 0.211477920292} O10 49 0.0 1
1 {} {0.513252128099 0.593865856554 0.152109135081} H9 50 0.0 1
8 {} {0.833871450103 0.178101028565 0.541402955348} O11 51 0.0 1
1 {} {0.433216939706 0.174466728426 0.601305458905} H10 52 0.0 1
8 {} {0.584042254027 0.177025526706 0.215918443719} O12 53 0.0 1
1 {} {0.682994707803 0.173524226806 0.155730592003} H11 54 0.0 1
14 {} {0.348588942816 0.307655554261 0.564265242085} Si32 55 0.0 1
14 {} {0.349473075198 0.383702415384 0.93955709194} Si33 56 0.0 1
14 {} {0.598577389671 0.307931454696 0.693552027951} Si34 57 0.0 1
14 {} {0.599092776604 0.385896583249 0.812171303751} Si35 58 0.0 1
14 {} {0.348573179033 0.536672342585 0.951260056116} Si36 59 0.0 1
14 {} {0.596907553737 0.539586191862 0.824027586326} Si37 60 0.0 1
14 {} {0.349142205694 0.464098075992 0.562855005239} Si38 61 0.0 1
14 {} {0.345076724906 0.228490376966 0.942767576119} Si39 62 0.0 1
14 {} {0.599650581511 0.464289552375 0.692317527018} Si40 63 0.0 1
14 {} {0.595042693741 0.229276438614 0.814795306288} Si41 64 0.0 1
8 {} {0.861660619361 0.589589337297 0.0447213002898} O13 65 0.0 1
1 {} {0.761951326833 0.594090794441 0.10500085878} H12 66 0.0 1
8 {} {0.594835469805 0.594352506387 0.743401972686} O14 67 0.0 1
14 {} {0.596946688484 0.659011130906 0.743047012085} Si42 68 0.0 1
8 {} {0.833980549779 0.17695639983 0.0409962648518} O15 69 0.0 1
1 {} {0.432868156968 0.173456861061 0.101230912569} H13 70 0.0 1
8 {} {0.583950798285 0.178333993259 0.71473209963} O16 71 0.0 1
1 {} {0.683287236383 0.174931795821 0.654657129761} H14 72 0.0 1
7 {} {0.452572811343 0.683883412421 0.642321526496} N 73 0.0 1
1 {} {0.442110207242 0.726491596617 0.649117647098} H16 74 0.0 1
9 {} {0.797722020034 0.674981393275 0.720429197422} F4 75 0.0 1
9 {} {0.362181254079 0.679733858258 0.393168463149} F5 76 0.0 1
9 {} {0.560032601214 0.680108416962 0.87952069874} F3 77 0.0 1
9 {} {0.125422356492 0.668231281125 0.549149071951} F1 78 0.0 1
9 {} {0.449753539196 0.784184882846 0.64502118716} F2 79 0.0 1
9 {} {0.57772239068 0.766208162814 0.515575181337} 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