iterations/neb0_image02_iter14.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848049903093 0.306856101231 0.0632013766347} Si1 1 0.0 1
14 {} {0.848392793014 0.385073499699 0.444712203697} Si2 2 0.0 1
14 {} {0.0979033942927 0.306834219065 0.193134424131} Si3 3 0.0 1
14 {} {0.0982504773373 0.38302459493 0.317944156148} Si4 4 0.0 1
14 {} {0.854850411972 0.540961562125 0.435329689025} Si5 5 0.0 1
14 {} {0.103278554215 0.537196535589 0.307857053209} Si6 6 0.0 1
14 {} {0.848792809757 0.458111109075 0.0653144521028} Si7 7 0.0 1
14 {} {0.844414631112 0.229030569159 0.442063520393} Si8 8 0.0 1
14 {} {0.0990924025021 0.458188412166 0.192985589085} Si9 9 0.0 1
14 {} {0.0944253717281 0.228362703958 0.31413956224} Si10 10 0.0 1
8 {} {0.359125828605 0.593259146399 0.519999001069} O1 11 0.0 1
14 {} {0.34442551778 0.658148830512 0.522937029427} Si11 12 0.0 1
8 {} {0.111749626087 0.589484763309 0.212288479414} O2 13 0.0 1
1 {} {0.0119641035419 0.59329031264 0.15198967116} H1 14 0.0 1
8 {} {0.333530499218 0.177697715112 0.5414086708} O3 15 0.0 1
1 {} {0.932748461288 0.174641498159 0.601870810988} H2 16 0.0 1
8 {} {0.0833505711403 0.176710952428 0.21602681042} O4 17 0.0 1
1 {} {0.182357759062 0.173209693647 0.155876182605} H3 18 0.0 1
14 {} {0.848097027413 0.30747443712 0.564303772391} Si12 19 0.0 1
14 {} {0.849137530193 0.383303115772 0.939036861037} Si13 20 0.0 1
14 {} {0.0980899130503 0.307729006904 0.693494248184} Si14 21 0.0 1
14 {} {0.0991809308485 0.385739465897 0.812041560774} Si15 22 0.0 1
14 {} {0.849361017733 0.536740981868 0.949470470064} Si16 23 0.0 1
14 {} {0.097966204699 0.539950990036 0.824281054309} Si17 24 0.0 1
14 {} {0.849945851668 0.463930840817 0.562382794829} Si18 25 0.0 1
14 {} {0.844447678898 0.228280851201 0.942774194437} Si19 26 0.0 1
14 {} {0.0990124162045 0.464223449757 0.692634243091} Si20 27 0.0 1
14 {} {0.0944599625587 0.229122801597 0.814950812802} Si21 28 0.0 1
8 {} {0.36113018802 0.588679931964 0.0460929740841} O5 29 0.0 1
1 {} {0.261490773363 0.593316443373 0.106244490276} H4 30 0.0 1
8 {} {0.115065890697 0.597823952365 0.746551204309} O6 31 0.0 1
1 {} {0.0274300805368 0.62324551221 0.734344301074} H5 32 0.0 1
8 {} {0.333380745747 0.176659568322 0.041104431941} O7 33 0.0 1
1 {} {0.932476926139 0.173295667673 0.101395239491} H6 34 0.0 1
8 {} {0.0835884464488 0.17819140644 0.714820338932} O8 35 0.0 1
1 {} {0.182941079269 0.174769204261 0.654772482052} H7 36 0.0 1
14 {} {0.347880493544 0.306826634719 0.0632544019121} Si22 37 0.0 1
14 {} {0.348696924944 0.384741895869 0.444283283244} Si23 38 0.0 1
14 {} {0.59796858803 0.306806582425 0.192941418517} Si24 39 0.0 1
14 {} {0.598799132168 0.383003335718 0.317663329029} Si25 40 0.0 1
14 {} {0.354513289122 0.539138280871 0.433364496091} Si26 41 0.0 1
14 {} {0.605633899154 0.537653755247 0.307943721692} Si27 42 0.0 1
14 {} {0.349614716524 0.458017364581 0.0660349070925} Si28 43 0.0 1
14 {} {0.34452250474 0.228881176791 0.441996898712} Si29 44 0.0 1
14 {} {0.599903043859 0.458466149827 0.193783799036} Si30 45 0.0 1
14 {} {0.594482919866 0.22832770816 0.313949488278} Si31 46 0.0 1
8 {} {0.84680253528 0.595212972649 0.520734804483} O9 47 0.0 1
1 {} {0.942199793438 0.621042710964 0.521151694248} H8 48 0.0 1
8 {} {0.614223105688 0.589110122324 0.210137895867} O10 49 0.0 1
1 {} {0.512872595081 0.593267577484 0.151010549984} H9 50 0.0 1
8 {} {0.833486281459 0.17792193596 0.541680117536} O11 51 0.0 1
1 {} {0.432666388232 0.174403050128 0.601666511745} H10 52 0.0 1
8 {} {0.583592902462 0.17665706053 0.215879500134} O12 53 0.0 1
1 {} {0.682501329776 0.173196995028 0.155611501417} H11 54 0.0 1
14 {} {0.347992979669 0.30727692255 0.564320857659} Si32 55 0.0 1
14 {} {0.34890610666 0.383300458226 0.939291516087} Si33 56 0.0 1
14 {} {0.598073177139 0.307599528113 0.693374053238} Si34 57 0.0 1
14 {} {0.599035958048 0.385441594656 0.812387427911} Si35 58 0.0 1
14 {} {0.34856325074 0.536557399101 0.950508897861} Si36 59 0.0 1
14 {} {0.597494009549 0.539555586938 0.823634909287} Si37 60 0.0 1
14 {} {0.349551167026 0.463185491814 0.563193556097} Si38 61 0.0 1
14 {} {0.344321723383 0.228258073746 0.942851706198} Si39 62 0.0 1
14 {} {0.599888286817 0.463818411001 0.692423166462} Si40 63 0.0 1
14 {} {0.59438512557 0.229050998469 0.815015882253} Si41 64 0.0 1
8 {} {0.862242289948 0.589203370998 0.0441852260442} O13 65 0.0 1
1 {} {0.762261415851 0.593281497302 0.104741360677} H12 66 0.0 1
8 {} {0.591813668664 0.594869950995 0.742283178582} O14 67 0.0 1
14 {} {0.602018325674 0.65927272784 0.740856241406} Si42 68 0.0 1
8 {} {0.833596479753 0.176699869688 0.0410770319716} O15 69 0.0 1
1 {} {0.432409090401 0.173191127195 0.101261341376} H13 70 0.0 1
8 {} {0.583471369612 0.178111671213 0.714924233092} O16 71 0.0 1
1 {} {0.682802061098 0.174780761935 0.654812214489} H14 72 0.0 1
7 {} {0.467623774586 0.684886913257 0.635003282368} N 73 0.0 1
1 {} {0.45644501026 0.726237865495 0.640138148951} H16 74 0.0 1
9 {} {0.805294159091 0.673244728578 0.721335205132} F4 75 0.0 1
9 {} {0.377216832726 0.679975228672 0.387839744782} F5 76 0.0 1
9 {} {0.558874313689 0.680830176615 0.875505554055} F3 77 0.0 1
9 {} {0.138464893908 0.66938429595 0.545294718614} F1 78 0.0 1
9 {} {0.427475199195 0.792786030711 0.664495424791} F2 79 0.0 1
9 {} {0.571555770559 0.778398469867 0.550633971444} 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
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 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 2 {1 0 0} 0
21 0 38 {0 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 78 79 {0 0 0} 0
67 63 61 {0 0 0} 0
68 55 42 {0 0 1} 0
69 38 36 {0 0 0} 0
70 30 31 {0 0 0} 0
71 26 24 {-1 0 0} 0
72 64 65 {0 0 0} 0
73 9 43 {0 0 0} 0
74 76 67 {0 0 0} 0
75 1 18 {0 0 0} 0
76 8 3 {0 0 0} 0
77 7 9 {1 0 0} 0
78 55 21 {0 0 0} 0
79 19 6 {0 0 1} 0
80 44 42 {0 0 0} 0
81 36 2 {0 0 0} 0
82 56 63 {0 0 0} 0
83 41 44 {0 0 0} 0
84 70 71 {0 0 0} 0
85 16 9 {0 0 0} 0
86 2 9 {0 0 0} 0
87 69 32 {0 0 0} 0
88 39 37 {0 0 0} 0
89 22 64 {0 0 1} 0
90 27 34 {0 0 0} 0
91 20 18 {-1 0 0} 0
92 55 36 {0 0 1} 0
93 43 14 {0 0 0} 0
94 46 4 {0 0 0} 0
95 23 30 {0 0 0} 0
96 60 37 {0 0 0} 0
97 12 5 {0 0 0} 0
98 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