./iterations/neb0_image03_iter46.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 {} {0.848374527981 0.307107224309 0.0630017628585} Si1 1 0.0 1
14 {} {0.848886733711 0.385152689496 0.444805532563} Si2 2 0.0 1
14 {} {0.0983564675945 0.30701647899 0.192938622552} Si3 3 0.0 1
14 {} {0.0986429649983 0.38319137846 0.31782441534} Si4 4 0.0 1
14 {} {0.855701653441 0.541224510756 0.436670924409} Si5 5 0.0 1
14 {} {0.103790527522 0.53761448574 0.307770802622} Si6 6 0.0 1
14 {} {0.849853254121 0.458762776827 0.0647354478521} Si7 7 0.0 1
14 {} {0.845062973581 0.22935251534 0.442165666948} Si8 8 0.0 1
14 {} {0.0998129836143 0.458536747711 0.193262424695} Si9 9 0.0 1
14 {} {0.094925147513 0.228588632072 0.313919469245} Si10 10 0.0 1
8 {} {0.35628028542 0.593183889558 0.521750981949} O1 11 0.0 1
14 {} {0.331613746789 0.657238364862 0.529615010247} Si11 12 0.0 1
8 {} {0.111481048242 0.589698524974 0.211693135059} O2 13 0.0 1
1 {} {0.0118165932979 0.59334750869 0.151218150612} H1 14 0.0 1
8 {} {0.334048058703 0.177845699529 0.541123856149} O3 15 0.0 1
1 {} {0.933151809556 0.174783467426 0.601540754758} H2 16 0.0 1
8 {} {0.0837332164226 0.176875485183 0.215968870812} O4 17 0.0 1
1 {} {0.182767280255 0.173367407071 0.155843278177} H3 18 0.0 1
14 {} {0.848818156914 0.307687970709 0.564561909414} Si12 19 0.0 1
14 {} {0.849103038607 0.383651044612 0.939138201013} Si13 20 0.0 1
14 {} {0.0988633134576 0.308190135447 0.693811278811} Si14 21 0.0 1
14 {} {0.0995608354393 0.386474554563 0.812354466313} Si15 22 0.0 1
14 {} {0.849698230831 0.537609383037 0.948538520521} Si16 23 0.0 1
14 {} {0.101172241693 0.542118079642 0.823225418825} Si17 24 0.0 1
14 {} {0.850174640129 0.464069826913 0.562534387003} Si18 25 0.0 1
14 {} {0.84505190733 0.22853512595 0.942702476034} Si19 26 0.0 1
14 {} {0.0991277819853 0.465471949763 0.693436573468} Si20 27 0.0 1
14 {} {0.0951470093027 0.229385706963 0.814883851797} Si21 28 0.0 1
8 {} {0.362720140062 0.588686184834 0.0467214770439} O5 29 0.0 1
1 {} {0.262580590147 0.593646481928 0.10604218266} H4 30 0.0 1
8 {} {0.129864453415 0.59901590962 0.753640013946} O6 31 0.0 1
1 {} {0.031512541959 0.622302280659 0.73408632994} H5 32 0.0 1
8 {} {0.333860730509 0.176921769201 0.041077347526} O7 33 0.0 1
1 {} {0.932963714231 0.173469112915 0.10118838841} H6 34 0.0 1
8 {} {0.0840646699004 0.178547315069 0.714483514383} O8 35 0.0 1
1 {} {0.183510302865 0.175033493953 0.654524397622} H7 36 0.0 1
14 {} {0.348401589534 0.307094232999 0.0630304669216} Si22 37 0.0 1
14 {} {0.348814581826 0.385361451906 0.444711763043} Si23 38 0.0 1
14 {} {0.598380990457 0.307071326078 0.19287168846} Si24 39 0.0 1
14 {} {0.599038059905 0.383210016274 0.317857187798} Si25 40 0.0 1
14 {} {0.354638580796 0.539975595226 0.433739389326} Si26 41 0.0 1
14 {} {0.606039138026 0.53845406773 0.308677775266} Si27 42 0.0 1
14 {} {0.350354272678 0.458392954405 0.0662784813745} Si28 43 0.0 1
14 {} {0.345046682126 0.229154441233 0.442015666453} Si29 44 0.0 1
14 {} {0.600832904451 0.458991544455 0.194344771275} Si30 45 0.0 1
14 {} {0.595082758892 0.228709209024 0.313950707494} Si31 46 0.0 1
8 {} {0.853553268568 0.593822786616 0.526476507199} O9 47 0.0 1
1 {} {0.942063617675 0.621806760869 0.520427354438} H8 48 0.0 1
8 {} {0.614181108173 0.590054057614 0.211567993673} O10 49 0.0 1
1 {} {0.513288032239 0.593869150227 0.152170428105} H9 50 0.0 1
8 {} {0.833872800083 0.178103869893 0.54140089125} O11 51 0.0 1
1 {} {0.433241160878 0.174464936197 0.601296421031} H10 52 0.0 1
8 {} {0.584043108027 0.177035817766 0.215916740031} O12 53 0.0 1
1 {} {0.683010161297 0.173533791628 0.155738076699} H11 54 0.0 1
14 {} {0.348614437074 0.307663777372 0.564264169105} Si32 55 0.0 1
14 {} {0.349502436339 0.383712309861 0.939594371589} Si33 56 0.0 1
14 {} {0.598604974571 0.307944091517 0.693568802715} Si34 57 0.0 1
14 {} {0.599077276066 0.385919462822 0.812139949715} Si35 58 0.0 1
14 {} {0.34838211384 0.536692074574 0.951203415853} Si36 59 0.0 1
14 {} {0.596704386797 0.539563794304 0.824142194624} Si37 60 0.0 1
14 {} {0.349122098444 0.464198545097 0.562815197131} Si38 61 0.0 1
14 {} {0.345106915405 0.228498655803 0.94277137299} Si39 62 0.0 1
14 {} {0.599651993098 0.46432419644 0.692321670875} Si40 63 0.0 1
14 {} {0.595075232885 0.2292832817 0.814791527097} Si41 64 0.0 1
8 {} {0.861591442734 0.589578857351 0.0447743858675} O13 65 0.0 1
1 {} {0.761978299056 0.594127702753 0.105001170939} H12 66 0.0 1
8 {} {0.5950243216 0.594439093639 0.743345269416} O14 67 0.0 1
14 {} {0.596623951844 0.658949613943 0.743170338675} Si42 68 0.0 1
8 {} {0.833983161405 0.176961603021 0.0409959666371} O15 69 0.0 1
1 {} {0.432881574186 0.173464478275 0.101227510592} H13 70 0.0 1
8 {} {0.583949855259 0.178335423456 0.714719514539} O16 71 0.0 1
1 {} {0.683303897553 0.174933170869 0.65465336837} H14 72 0.0 1
7 {} {0.452253577426 0.68345736671 0.642808463436} N 73 0.0 1
1 {} {0.441475536307 0.72640678616 0.64957080604} H16 74 0.0 1
9 {} {0.797141663532 0.675020839395 0.720519775519} F4 75 0.0 1
9 {} {0.362074688183 0.679655070439 0.393483796223} F5 76 0.0 1
9 {} {0.560351779102 0.680104373846 0.879627280341} F3 77 0.0 1
9 {} {0.124499134488 0.668264265809 0.549137292091} F1 78 0.0 1
9 {} {0.451085663077 0.78352816242 0.643873854412} F2 79 0.0 1
9 {} {0.578005827828 0.766597190446 0.514457752654} 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