iterations/neb0_image03_iter44.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 {} {0.848374731609 0.307096333069 0.0630013469335} Si1 1 0.0 1
14 {} {0.848909257832 0.385153270551 0.444840916107} Si2 2 0.0 1
14 {} {0.0983537608822 0.307013886755 0.192959107214} Si3 3 0.0 1
14 {} {0.0986663627894 0.383197451505 0.317814664277} Si4 4 0.0 1
14 {} {0.855707108835 0.541215835413 0.436682917137} Si5 5 0.0 1
14 {} {0.103671458806 0.5375999552 0.307721383178} Si6 6 0.0 1
14 {} {0.849962219526 0.458809589338 0.0646425923674} Si7 7 0.0 1
14 {} {0.845060602586 0.229352028117 0.442162841993} Si8 8 0.0 1
14 {} {0.0998151451534 0.458563964799 0.193313319829} Si9 9 0.0 1
14 {} {0.0949272888443 0.228588538338 0.313920904804} Si10 10 0.0 1
8 {} {0.355630930102 0.593141486543 0.522104580594} O1 11 0.0 1
14 {} {0.331990870409 0.656932553294 0.529250062887} Si11 12 0.0 1
8 {} {0.111476949237 0.589715096183 0.21173559632} O2 13 0.0 1
1 {} {0.0117882957985 0.593321443765 0.151249295174} H1 14 0.0 1
8 {} {0.334049832294 0.177842806869 0.541120219197} O3 15 0.0 1
1 {} {0.933152071442 0.174785200204 0.601544085213} H2 16 0.0 1
8 {} {0.0837335838475 0.176865298076 0.215980209923} O4 17 0.0 1
1 {} {0.182765698554 0.173367842277 0.155840598928} H3 18 0.0 1
14 {} {0.848797945967 0.307683287261 0.564542454208} Si12 19 0.0 1
14 {} {0.849112008283 0.383653457439 0.939158945988} Si13 20 0.0 1
14 {} {0.0988659359425 0.308196900393 0.693817346559} Si14 21 0.0 1
14 {} {0.0995760245141 0.386502994694 0.81229740727} Si15 22 0.0 1
14 {} {0.849844278246 0.537618579171 0.948572652778} Si16 23 0.0 1
14 {} {0.101441601863 0.542323042985 0.82296461422} Si17 24 0.0 1
14 {} {0.850184537172 0.464075342925 0.56263211077} Si18 25 0.0 1
14 {} {0.84503682855 0.228534143131 0.942709696012} Si19 26 0.0 1
14 {} {0.099155589571 0.465459883975 0.693407763515} Si20 27 0.0 1
14 {} {0.0951406812069 0.229382848744 0.8148884932} Si21 28 0.0 1
8 {} {0.362720189857 0.588689451131 0.0466948424582} O5 29 0.0 1
1 {} {0.262553066768 0.593648534525 0.106067509069} H4 30 0.0 1
8 {} {0.129347660738 0.598721275084 0.753849138788} O6 31 0.0 1
1 {} {0.0311835784064 0.622234392068 0.73431174754} H5 32 0.0 1
8 {} {0.333862487682 0.176909485681 0.041070568852} O7 33 0.0 1
1 {} {0.93296287555 0.173469261123 0.101193583558} H6 34 0.0 1
8 {} {0.0840692748409 0.178532220387 0.714496415907} O8 35 0.0 1
1 {} {0.183509853 0.175030368026 0.654520695079} H7 36 0.0 1
14 {} {0.348388609575 0.30708638514 0.063029144526} Si22 37 0.0 1
14 {} {0.348776862415 0.385394247878 0.444801407616} Si23 38 0.0 1
14 {} {0.598369835325 0.307054339659 0.192880337979} Si24 39 0.0 1
14 {} {0.599000651719 0.383218349084 0.317836628901} Si25 40 0.0 1
14 {} {0.354573166642 0.539910454169 0.433700290734} Si26 41 0.0 1
14 {} {0.606149586047 0.538425430203 0.308579601987} Si27 42 0.0 1
14 {} {0.350292896905 0.458393516329 0.0662427042768} Si28 43 0.0 1
14 {} {0.345044872952 0.229162260831 0.442022133239} Si29 44 0.0 1
14 {} {0.600866216006 0.459009044128 0.194291206707} Si30 45 0.0 1
14 {} {0.59508050974 0.228702244913 0.313953827375} Si31 46 0.0 1
8 {} {0.853422806668 0.593764059261 0.526376849475} O9 47 0.0 1
1 {} {0.941878101221 0.621835259957 0.520309627127} H8 48 0.0 1
8 {} {0.614203362668 0.590054485125 0.211556644338} O10 49 0.0 1
1 {} {0.513260684132 0.59385263854 0.152216959327} H9 50 0.0 1
8 {} {0.83387245413 0.17809487104 0.541396448532} O11 51 0.0 1
1 {} {0.433242837853 0.174469292092 0.601302249946} H10 52 0.0 1
8 {} {0.584043766653 0.177020703278 0.215923936959} O12 53 0.0 1
1 {} {0.683010571046 0.173532939622 0.155733455056} H11 54 0.0 1
14 {} {0.348619857958 0.307682576224 0.564224941507} Si32 55 0.0 1
14 {} {0.349479959692 0.383702917616 0.939594282896} Si33 56 0.0 1
14 {} {0.598590112618 0.307945019233 0.693591044559} Si34 57 0.0 1
14 {} {0.599049728437 0.385909210341 0.812122897826} Si35 58 0.0 1
14 {} {0.348466676235 0.536658954303 0.951323547725} Si36 59 0.0 1
14 {} {0.596730983536 0.539503201315 0.824260874196} Si37 60 0.0 1
14 {} {0.34907552143 0.464173545364 0.56287165466} Si38 61 0.0 1
14 {} {0.345107243966 0.228496159557 0.94277071315} Si39 62 0.0 1
14 {} {0.599597644441 0.464284428124 0.692263922248} Si40 63 0.0 1
14 {} {0.59507479787 0.229285198389 0.814787832885} Si41 64 0.0 1
8 {} {0.86155703736 0.589600829965 0.0447744581383} O13 65 0.0 1
1 {} {0.761948369549 0.594118931424 0.104998609407} H12 66 0.0 1
8 {} {0.594958355566 0.594462024281 0.743398760396} O14 67 0.0 1
14 {} {0.596685913279 0.658836998554 0.743216531247} Si42 68 0.0 1
8 {} {0.833982381923 0.176947853791 0.0409878674514} O15 69 0.0 1
1 {} {0.432880345117 0.17346370072 0.101232833503} H13 70 0.0 1
8 {} {0.58395639831 0.178325274149 0.71473306424} O16 71 0.0 1
1 {} {0.683303134002 0.174932630242 0.654652024741} H14 72 0.0 1
7 {} {0.45289876251 0.683253528154 0.642727071687} N 73 0.0 1
1 {} {0.441048555038 0.726868392731 0.64989964838} H16 74 0.0 1
9 {} {0.796786341621 0.675019843113 0.720414863412} F4 75 0.0 1
9 {} {0.362003249505 0.679862691545 0.393450001545} F5 76 0.0 1
9 {} {0.560508087482 0.680067221662 0.879472972999} F3 77 0.0 1
9 {} {0.125615119163 0.66824677247 0.548611167231} F1 78 0.0 1
9 {} {0.451054860178 0.783828536001 0.643830126961} F2 79 0.0 1
9 {} {0.578184803305 0.76674929942 0.514805577689} 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