iterations/neb0_image02_iter45.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 {} {0.848227965434 0.306919243551 0.063211599597} Si1 1 0.0 1
14 {} {0.848537762524 0.385143663381 0.444857255794} Si2 2 0.0 1
14 {} {0.0980808162449 0.306869005989 0.193038274164} Si3 3 0.0 1
14 {} {0.0983163639012 0.383142527529 0.317843513295} Si4 4 0.0 1
14 {} {0.85465011068 0.541001924755 0.435694039871} Si5 5 0.0 1
14 {} {0.103139215241 0.537365480902 0.308202064571} Si6 6 0.0 1
14 {} {0.849989848448 0.458549537028 0.0646961757431} Si7 7 0.0 1
14 {} {0.84467630852 0.22910995032 0.442056008843} Si8 8 0.0 1
14 {} {0.0995154137072 0.458439783093 0.193111556307} Si9 9 0.0 1
14 {} {0.0946181597395 0.228393747219 0.314131692448} Si10 10 0.0 1
8 {} {0.358394818355 0.592378717318 0.519272529183} O1 11 0.0 1
14 {} {0.336842340896 0.656057015728 0.52572863562} Si11 12 0.0 1
8 {} {0.111530781188 0.589711211033 0.212402738108} O2 13 0.0 1
1 {} {0.0118091634416 0.59313679522 0.15198896486} H1 14 0.0 1
8 {} {0.33383510166 0.177741611675 0.541304404662} O3 15 0.0 1
1 {} {0.9329771421 0.174689626544 0.601759345516} H2 16 0.0 1
8 {} {0.0835811609935 0.176714453466 0.21601910392} O4 17 0.0 1
1 {} {0.182584904685 0.173280103931 0.155823293085} H3 18 0.0 1
14 {} {0.8484753131 0.307533126072 0.564454019171} Si12 19 0.0 1
14 {} {0.849129012488 0.383451109884 0.93909268547} Si13 20 0.0 1
14 {} {0.0985570375422 0.307868865102 0.693525369483} Si14 21 0.0 1
14 {} {0.0993281990768 0.385999427825 0.81214800465} Si15 22 0.0 1
14 {} {0.850180877038 0.537279970565 0.948605980093} Si16 23 0.0 1
14 {} {0.100229387327 0.541521702111 0.822748586032} Si17 24 0.0 1
14 {} {0.850085472178 0.464045744454 0.562896521811} Si18 25 0.0 1
14 {} {0.844739229029 0.228338270618 0.942651052648} Si19 26 0.0 1
14 {} {0.0988587822421 0.464880420978 0.693256958618} Si20 27 0.0 1
14 {} {0.0948020717682 0.229151374573 0.81498132811} Si21 28 0.0 1
8 {} {0.361950153814 0.588711942216 0.0463572389667} O5 29 0.0 1
1 {} {0.262060032184 0.593361203107 0.106018787363} H4 30 0.0 1
8 {} {0.121267308453 0.59774534439 0.747848713385} O6 31 0.0 1
1 {} {0.0233366255906 0.621811483866 0.738002325501} H5 32 0.0 1
8 {} {0.333674779415 0.176711607011 0.0410431189422} O7 33 0.0 1
1 {} {0.932743136419 0.173366108174 0.101289393717} H6 34 0.0 1
8 {} {0.0838591133623 0.178227313148 0.714761763704} O8 35 0.0 1
1 {} {0.183219333772 0.174832434642 0.654684822744} H7 36 0.0 1
14 {} {0.348053353692 0.306897418266 0.0632422773801} Si22 37 0.0 1
14 {} {0.348470633533 0.385163417751 0.444715437129} Si23 38 0.0 1
14 {} {0.598124102827 0.306843211872 0.192874101001} Si24 39 0.0 1
14 {} {0.598721006657 0.383071556967 0.317756646493} Si25 40 0.0 1
14 {} {0.354993600297 0.538967555786 0.432579099141} Si26 41 0.0 1
14 {} {0.606199264087 0.537644672726 0.307924307364} Si27 42 0.0 1
14 {} {0.349651419008 0.458196673876 0.0660565622894} Si28 43 0.0 1
14 {} {0.344729702158 0.228990460964 0.441979765964} Si29 44 0.0 1
14 {} {0.60056960332 0.458575984065 0.193220455852} Si30 45 0.0 1
14 {} {0.594698287374 0.228435597655 0.314062888849} Si31 46 0.0 1
8 {} {0.848128586271 0.594803276957 0.522099349966} O9 47 0.0 1
1 {} {0.941922543787 0.621176392053 0.519427006044} H8 48 0.0 1
8 {} {0.613833108449 0.589552464786 0.211284867503} O10 49 0.0 1
1 {} {0.512850459993 0.593307383145 0.151908771286} H9 50 0.0 1
8 {} {0.833699214778 0.177940984121 0.541568133333} O11 51 0.0 1
1 {} {0.433021966281 0.174461120722 0.601544428854} H10 52 0.0 1
8 {} {0.58378474399 0.176755294741 0.215972303045} O12 53 0.0 1
1 {} {0.682727549671 0.173341200496 0.155730185663} H11 54 0.0 1
14 {} {0.34838688358 0.307476922725 0.564259982421} Si32 55 0.0 1
14 {} {0.34905091239 0.383448444754 0.939453206325} Si33 56 0.0 1
14 {} {0.598378301824 0.307732111887 0.693436088936} Si34 57 0.0 1
14 {} {0.598967625895 0.385645655826 0.812239642001} Si35 58 0.0 1
14 {} {0.347774391775 0.536568727414 0.950818778048} Si36 59 0.0 1
14 {} {0.596877911051 0.538810810283 0.824994809892} Si37 60 0.0 1
14 {} {0.348969575607 0.463636525409 0.563610028057} Si38 61 0.0 1
14 {} {0.344719030056 0.228314752555 0.942739775141} Si39 62 0.0 1
14 {} {0.599618511326 0.463880641394 0.692122775956} Si40 63 0.0 1
14 {} {0.594715122634 0.229112650129 0.814947605303} Si41 64 0.0 1
8 {} {0.861563493055 0.589535155233 0.0444520813139} O13 65 0.0 1
1 {} {0.7619698997 0.593665673529 0.104881645899} H12 66 0.0 1
8 {} {0.593917817627 0.593577006786 0.74369326062} O14 67 0.0 1
14 {} {0.600047521979 0.657635657389 0.742702021676} Si42 68 0.0 1
8 {} {0.833809559165 0.17675951725 0.0410032544347} O15 69 0.0 1
1 {} {0.432648651793 0.173305843094 0.101272207142} H13 70 0.0 1
8 {} {0.583744852175 0.178138109783 0.714899700638} O16 71 0.0 1
1 {} {0.683083204137 0.174815805067 0.654775764057} H14 72 0.0 1
7 {} {0.460042414891 0.682575506825 0.638622296054} N 73 0.0 1
1 {} {0.454638050339 0.723991831312 0.640512531721} H16 74 0.0 1
9 {} {0.80197729304 0.673910133186 0.721357010229} F4 75 0.0 1
9 {} {0.37550986818 0.680446718949 0.391583397915} F5 76 0.0 1
9 {} {0.560829202846 0.680798090535 0.877167186559} F3 77 0.0 1
9 {} {0.131511235536 0.669194336662 0.543033750982} F1 78 0.0 1
9 {} {0.438606104105 0.792205799237 0.655761417341} F2 79 0.0 1
9 {} {0.572702803239 0.781645357175 0.54045669942} 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