iterations/neb0_image01_iter48.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847875523875 0.306671297167 0.0634466519815} Si1 1 0.0 1
14 {} {0.84806719175 0.385058141545 0.444795105441} Si2 2 0.0 1
14 {} {0.0977233132726 0.306702707991 0.193200332658} Si3 3 0.0 1
14 {} {0.0979797499933 0.382971583179 0.31807886257} Si4 4 0.0 1
14 {} {0.853447810515 0.540675548854 0.43494494065} Si5 5 0.0 1
14 {} {0.103164342521 0.537183172403 0.308817828278} Si6 6 0.0 1
14 {} {0.849570083608 0.458142256921 0.0647478060621} Si7 7 0.0 1
14 {} {0.844297209811 0.228861562234 0.441979968738} Si8 8 0.0 1
14 {} {0.0991138059538 0.458244626476 0.193153412154} Si9 9 0.0 1
14 {} {0.0943345711205 0.228209299464 0.314216794778} Si10 10 0.0 1
8 {} {0.362995347099 0.593079533696 0.51807391839} O1 11 0.0 1
14 {} {0.345601619335 0.657101660097 0.521143209342} Si11 12 0.0 1
8 {} {0.111415031706 0.589565963281 0.213021925221} O2 13 0.0 1
1 {} {0.0116523267263 0.593031114839 0.15271037985} H1 14 0.0 1
8 {} {0.333503881787 0.177649067706 0.541565154035} O3 15 0.0 1
1 {} {0.932726536067 0.174518178086 0.601925556324} H2 16 0.0 1
8 {} {0.0832989056785 0.176554063542 0.216018316582} O4 17 0.0 1
1 {} {0.182296510358 0.173103793894 0.155831772315} H3 18 0.0 1
14 {} {0.847781116584 0.307324024909 0.564260274399} Si12 19 0.0 1
14 {} {0.849075490973 0.383071707893 0.93901157077} Si13 20 0.0 1
14 {} {0.0979256130418 0.307422176146 0.693083241244} Si14 21 0.0 1
14 {} {0.0989613594976 0.385345761395 0.812081127816} Si15 22 0.0 1
14 {} {0.849873196711 0.536913934246 0.948690074434} Si16 23 0.0 1
14 {} {0.0987127518168 0.540706075239 0.822418091461} Si17 24 0.0 1
14 {} {0.849750626746 0.463900103904 0.563203658} Si18 25 0.0 1
14 {} {0.8442500163 0.228115197122 0.942725698267} Si19 26 0.0 1
14 {} {0.0986752523145 0.464133280888 0.693221919933} Si20 27 0.0 1
14 {} {0.0942744320236 0.228871498104 0.814970217855} Si21 28 0.0 1
8 {} {0.360957068614 0.588597446035 0.0461137984254} O5 29 0.0 1
1 {} {0.261373349728 0.593165347706 0.106094633795} H4 30 0.0 1
8 {} {0.112497173726 0.596256715742 0.74237600621} O6 31 0.0 1
1 {} {0.015034969256 0.621435630357 0.740578807377} H5 32 0.0 1
8 {} {0.333249898478 0.176437259117 0.0410771729565} O7 33 0.0 1
1 {} {0.932398739097 0.173168669114 0.101347263312} H6 34 0.0 1
8 {} {0.0834902191457 0.177860954298 0.714959290753} O8 35 0.0 1
1 {} {0.1828335953 0.174537190058 0.654862628841} H7 36 0.0 1
14 {} {0.3476871357 0.306622791254 0.0634973722445} Si22 37 0.0 1
14 {} {0.348286269129 0.3849714399 0.444541292752} Si23 38 0.0 1
14 {} {0.597756078529 0.306573498631 0.193006208095} Si24 39 0.0 1
14 {} {0.598395000326 0.382827990976 0.317757385255} Si25 40 0.0 1
14 {} {0.355498637667 0.538875654693 0.432837283571} Si26 41 0.0 1
14 {} {0.605452642638 0.536891345992 0.30718081638} Si27 42 0.0 1
14 {} {0.34865788516 0.457882075176 0.0656331516399} Si28 43 0.0 1
14 {} {0.344455906472 0.228792049407 0.441943607687} Si29 44 0.0 1
14 {} {0.599814870038 0.457984509549 0.192291097763} Si30 45 0.0 1
14 {} {0.594386120897 0.228110292443 0.314042799053} Si31 46 0.0 1
8 {} {0.842895521497 0.595704636846 0.517536974868} O9 47 0.0 1
1 {} {0.939783668758 0.620883218507 0.518026334758} H8 48 0.0 1
8 {} {0.613575500135 0.588883637699 0.210681671923} O10 49 0.0 1
1 {} {0.512405415657 0.592849622606 0.151590141927} H9 50 0.0 1
8 {} {0.83342832222 0.177776067567 0.541753397502} O11 51 0.0 1
1 {} {0.432726045541 0.174379573889 0.601776775507} H10 52 0.0 1
8 {} {0.583446687853 0.176422569104 0.215935360224} O12 53 0.0 1
1 {} {0.682386094929 0.173028240956 0.155683789608} H11 54 0.0 1
14 {} {0.348007834369 0.307270794044 0.564208559623} Si32 55 0.0 1
14 {} {0.348484988919 0.383031115164 0.939260138275} Si33 56 0.0 1
14 {} {0.597887333073 0.307420374511 0.693302239156} Si34 57 0.0 1
14 {} {0.598737103819 0.385215984125 0.812620678617} Si35 58 0.0 1
14 {} {0.347272809438 0.536521625203 0.950183667637} Si36 59 0.0 1
14 {} {0.596822074766 0.538770551607 0.824815728931} Si37 60 0.0 1
14 {} {0.349025689963 0.463440466501 0.56394190242} Si38 61 0.0 1
14 {} {0.344117833737 0.228064622005 0.942815061336} Si39 62 0.0 1
14 {} {0.599513948565 0.463572536677 0.692608645373} Si40 63 0.0 1
14 {} {0.594189500407 0.228867603357 0.815089495358} Si41 64 0.0 1
8 {} {0.861814719184 0.589243024924 0.0443475660134} O13 65 0.0 1
1 {} {0.761897038604 0.593248380457 0.104723667628} H12 66 0.0 1
8 {} {0.591896568761 0.593780707986 0.742885508861} O14 67 0.0 1
14 {} {0.603901488743 0.657850011374 0.741103817879} Si42 68 0.0 1
8 {} {0.833479825634 0.176510019152 0.0410444741372} O15 69 0.0 1
1 {} {0.432268634271 0.173030851413 0.101266412574} H13 70 0.0 1
8 {} {0.583426157951 0.177880293002 0.715032779778} O16 71 0.0 1
1 {} {0.682780522068 0.174606464325 0.654919781244} H14 72 0.0 1
7 {} {0.468364376809 0.683883053879 0.634338059858} N 73 0.0 1
1 {} {0.457925526198 0.724912057288 0.640180734973} H16 74 0.0 1
9 {} {0.807260924415 0.672210658146 0.721530465991} F4 75 0.0 1
9 {} {0.390691934909 0.68027103174 0.387949482738} F5 76 0.0 1
9 {} {0.562256615421 0.681119997426 0.874771010946} F3 77 0.0 1
9 {} {0.140424171866 0.670575950212 0.536571194317} F1 78 0.0 1
9 {} {0.423461967738 0.793505575285 0.666231664435} F2 79 0.0 1
9 {} {0.578916672281 0.795584806395 0.564045708549} 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
73 72 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 72 73 {0 0 0} 0
6 20 27 {0 0 0} 0
7 22 6 {0 0 1} 0
8 56 54 {0 0 0} 0
9 3 37 {0 0 0} 0
10 26 60 {0 0 0} 0
11 62 24 {0 0 0} 0
12 17 16 {0 0 0} 0
13 54 43 {0 0 0} 0
14 43 45 {0 0 0} 0
15 25 27 {1 0 0} 0
16 26 21 {0 0 0} 0
17 40 10 {0 0 0} 0
18 44 6 {0 0 0} 0
19 11 77 {0 0 0} 0
20 61 36 {0 0 1} 0
21 0 2 {1 0 0} 0
22 0 38 {0 0 0} 0
23 57 19 {0 0 0} 0
24 13 12 {0 0 0} 0
25 25 0 {0 0 1} 0
26 47 46 {0 0 0} 0
27 75 11 {0 0 0} 0
28 62 60 {0 0 0} 0
29 1 24 {0 0 0} 0
30 7 18 {0 0 0} 0
31 37 54 {0 0 0} 0
32 28 29 {0 0 0} 0
33 57 56 {0 0 0} 0
34 18 56 {0 0 0} 0
35 28 58 {0 0 -1} 0
36 8 42 {0 0 0} 0
37 38 39 {0 0 0} 0
38 67 66 {0 0 0} 0
39 59 66 {0 0 0} 0
40 3 2 {0 0 0} 0
41 57 55 {0 0 0} 0
42 0 19 {0 0 -1} 0
43 27 61 {0 0 0} 0
44 63 25 {0 0 0} 0
45 48 49 {0 0 0} 0
46 54 20 {0 0 0} 0
47 68 33 {0 0 0} 0
48 39 44 {0 0 0} 0
49 62 57 {0 0 0} 0
50 25 68 {0 0 1} 0
51 6 8 {1 0 0} 0
52 53 52 {0 0 0} 0
53 45 52 {0 0 0} 0
54 45 7 {0 0 0} 0
55 72 11 {0 0 0} 0
56 50 7 {0 0 0} 0
57 72 67 {0 0 0} 0
58 34 35 {0 0 0} 0
59 41 48 {0 0 0} 0
60 10 11 {0 0 0} 0
61 8 5 {0 0 0} 0
62 1 39 {0 0 0} 0
63 61 32 {0 0 1} 0
64 14 51 {0 0 0} 0
65 50 15 {0 0 0} 0
66 20 21 {0 0 0} 0
67 78 79 {0 0 0} 0
68 63 61 {0 0 0} 0
69 55 42 {0 0 1} 0
70 38 36 {0 0 0} 0
71 30 31 {0 0 0} 0
72 26 24 {-1 0 0} 0
73 64 65 {0 0 0} 0
74 9 43 {0 0 0} 0
75 76 67 {0 0 0} 0
76 1 18 {0 0 0} 0
77 8 3 {0 0 0} 0
78 7 9 {1 0 0} 0
79 55 21 {0 0 0} 0
80 19 6 {0 0 1} 0
81 44 42 {0 0 0} 0
82 36 2 {0 0 0} 0
83 56 63 {0 0 0} 0
84 41 44 {0 0 0} 0
85 70 71 {0 0 0} 0
86 16 9 {0 0 0} 0
87 2 9 {0 0 0} 0
88 69 32 {0 0 0} 0
89 39 37 {0 0 0} 0
90 22 64 {0 0 1} 0
91 27 34 {0 0 0} 0
92 20 18 {-1 0 0} 0
93 55 36 {0 0 1} 0
94 43 14 {0 0 0} 0
95 46 4 {0 0 0} 0
96 23 30 {0 0 0} 0
97 60 37 {0 0 0} 0
98 12 5 {0 0 0} 0
99 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