iterations/neb0_image08_iter34.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849319882576 0.307778237108 0.062620997514} Si1 1 0.0 1
14 {} {0.849873065734 0.385239730494 0.444383146307} Si2 2 0.0 1
14 {} {0.0992259961408 0.307500269381 0.192624920563} Si3 3 0.0 1
14 {} {0.0991923739354 0.383529360672 0.317629197225} Si4 4 0.0 1
14 {} {0.858508325189 0.542211190597 0.438615944314} Si5 5 0.0 1
14 {} {0.10410548714 0.537875752558 0.306063411412} Si6 6 0.0 1
14 {} {0.847940062689 0.458875748768 0.0663101515555} Si7 7 0.0 1
14 {} {0.845632386723 0.229831106453 0.442195234762} Si8 8 0.0 1
14 {} {0.0995025141982 0.458668321108 0.192615405373} Si9 9 0.0 1
14 {} {0.0954022853256 0.229084933246 0.313712969454} Si10 10 0.0 1
8 {} {0.356738381809 0.595985562654 0.515440611326} O1 11 0.0 1
14 {} {0.350118295513 0.66161011861 0.517719173969} Si11 12 0.0 1
8 {} {0.112739342295 0.589452003043 0.209187117365} O2 13 0.0 1
1 {} {0.0126624382978 0.594048963747 0.149618888346} H1 14 0.0 1
8 {} {0.334611176176 0.178071909018 0.540518341896} O3 15 0.0 1
1 {} {0.933535570078 0.175208577941 0.601149488956} H2 16 0.0 1
8 {} {0.0842927603683 0.177342485826 0.215942495182} O4 17 0.0 1
1 {} {0.183303049406 0.173812120331 0.155816830615} H3 18 0.0 1
14 {} {0.849805170682 0.308067344956 0.564952907833} Si12 19 0.0 1
14 {} {0.849527956483 0.384441836419 0.939076087975} Si13 20 0.0 1
14 {} {0.0995171101262 0.309220070687 0.694478781552} Si14 21 0.0 1
14 {} {0.100233509841 0.387684682541 0.813093244926} Si15 22 0.0 1
14 {} {0.851625810331 0.537211280528 0.950675068177} Si16 23 0.0 1
14 {} {0.102068309133 0.542460068592 0.821989963071} Si17 24 0.0 1
14 {} {0.850892879761 0.46429684555 0.56033726136} Si18 25 0.0 1
14 {} {0.84564803766 0.229104196857 0.942589370896} Si19 26 0.0 1
14 {} {0.100602323736 0.466201382856 0.691088503182} Si20 27 0.0 1
14 {} {0.0957734232076 0.230231000693 0.814899462398} Si21 28 0.0 1
8 {} {0.363840960148 0.589215000889 0.0465555825815} O5 29 0.0 1
1 {} {0.263386739343 0.593936972592 0.106382683225} H4 30 0.0 1
8 {} {0.115550385134 0.603690637593 0.779768662603} O6 31 0.0 1
1 {} {0.0917410106827 0.625246391996 0.705632175181} H5 32 0.0 1
8 {} {0.334521303875 0.177576089421 0.0410758894661} O7 33 0.0 1
1 {} {0.933572983665 0.173975925156 0.10106630386} H6 34 0.0 1
8 {} {0.0846713021512 0.179625743538 0.713994068947} O8 35 0.0 1
1 {} {0.184214720169 0.175848800986 0.654235695884} H7 36 0.0 1
14 {} {0.349309891672 0.307789093899 0.0627350850261} Si22 37 0.0 1
14 {} {0.349802938896 0.385113028953 0.443503728458} Si23 38 0.0 1
14 {} {0.599386132109 0.307967691098 0.192594022061} Si24 39 0.0 1
14 {} {0.600430499311 0.383864966929 0.318194974836} Si25 40 0.0 1
14 {} {0.354112604582 0.542461750391 0.43578093379} Si26 41 0.0 1
14 {} {0.606672354911 0.540492796026 0.310485739331} Si27 42 0.0 1
14 {} {0.353089759235 0.458861730146 0.0682751748423} Si28 43 0.0 1
14 {} {0.345337838851 0.229553597909 0.442006436511} Si29 44 0.0 1
14 {} {0.602162282305 0.46033291796 0.197712917182} Si30 45 0.0 1
14 {} {0.595563556243 0.229526363474 0.313882234776} Si31 46 0.0 1
8 {} {0.867607620978 0.591810747933 0.536319291662} O9 47 0.0 1
1 {} {0.949038695349 0.621839337516 0.528574094408} H8 48 0.0 1
8 {} {0.615200265063 0.591237249836 0.211538931019} O10 49 0.0 1
1 {} {0.514632242835 0.594944734668 0.151706267872} H9 50 0.0 1
8 {} {0.834375372843 0.178433372598 0.540913243297} O11 51 0.0 1
1 {} {0.433656030093 0.174691975885 0.60076565358} H10 52 0.0 1
8 {} {0.584746540687 0.177850397624 0.215914830226} O12 53 0.0 1
1 {} {0.683688398734 0.174249370679 0.155746424368} H11 54 0.0 1
14 {} {0.348942817998 0.307872591315 0.564693665797} Si32 55 0.0 1
14 {} {0.350736483749 0.384643335416 0.939767072259} Si33 56 0.0 1
14 {} {0.599252501939 0.308535239558 0.693589143662} Si34 57 0.0 1
14 {} {0.600065216549 0.386590402593 0.812263804563} Si35 58 0.0 1
14 {} {0.352108629309 0.536964975251 0.95263062044} Si36 59 0.0 1
14 {} {0.600224224342 0.540714306127 0.820965595038} Si37 60 0.0 1
14 {} {0.35106928822 0.464457006885 0.560922149999} Si38 61 0.0 1
14 {} {0.345781576963 0.229105285551 0.942727511011} Si39 62 0.0 1
14 {} {0.601235151101 0.464718970153 0.691392740495} Si40 63 0.0 1
14 {} {0.595639271491 0.229839054037 0.814667748633} Si41 64 0.0 1
8 {} {0.861462732583 0.589852142512 0.0437727238897} O13 65 0.0 1
1 {} {0.76297209078 0.594318062267 0.105134849864} H12 66 0.0 1
8 {} {0.597263957231 0.596200133799 0.744463206535} O14 67 0.0 1
14 {} {0.593529326495 0.661573409553 0.745283980519} Si42 68 0.0 1
8 {} {0.834586501027 0.177578300244 0.0409218526548} O15 69 0.0 1
1 {} {0.433546022428 0.174099568232 0.101216314987} H13 70 0.0 1
8 {} {0.584474449859 0.178993141428 0.714405701394} O16 71 0.0 1
1 {} {0.683820774783 0.175505932185 0.65437790763} H14 72 0.0 1
7 {} {0.44148035377 0.687589518509 0.650535131804} N 73 0.0 1
1 {} {0.440253146391 0.750998344704 0.652502875516} H16 74 0.0 1
9 {} {0.7900542593 0.679322830028 0.720145563308} F4 75 0.0 1
9 {} {0.274444563467 0.679405982699 0.385146390915} F5 76 0.0 1
9 {} {0.547711993214 0.679780773516 0.882295904137} F3 77 0.0 1
9 {} {0.139624651485 0.664984937453 0.57838417253} F1 78 0.0 1
9 {} {0.435447286543 0.790097436581 0.660180341673} F2 79 0.0 1
9 {} {0.557605095784 0.675510828008 0.471158363843} 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
79 11 0 0
45 38 0 0
21 19 0 0
78 73 0 0
3 1 0 0
27 20 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 1
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 1
36 2 0 0
63 56 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 11 79 {0 0 0} 0
2 45 38 {0 0 0} 0
3 19 21 {1 0 0} 0
4 73 78 {0 0 0} 0
5 3 1 {-1 0 0} 0
6 20 27 {0 0 0} 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 33 68 {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 70 71 {0 0 0} 0
83 16 9 {0 0 0} 0
84 2 9 {0 0 0} 0
85 69 32 {0 0 0} 0
86 39 37 {0 0 0} 0
87 22 64 {0 0 1} 0
88 27 34 {0 0 0} 0
89 20 18 {-1 0 0} 0
90 55 36 {0 0 1} 0
91 43 14 {0 0 0} 0
92 46 4 {0 0 0} 0
93 23 30 {0 0 0} 0
94 60 37 {0 0 0} 0
95 12 5 {0 0 0} 0
96 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