iterations/neb0_image07_iter44.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849073638898 0.307543504213 0.0630246186998} Si1 1 0.0 1
14 {} {0.849817184641 0.385189384834 0.444591813853} Si2 2 0.0 1
14 {} {0.0990744846573 0.307351497911 0.192704390132} Si3 3 0.0 1
14 {} {0.0992424065495 0.383472190443 0.317661808981} Si4 4 0.0 1
14 {} {0.857139816446 0.541400399637 0.437198182333} Si5 5 0.0 1
14 {} {0.104639013618 0.538240447318 0.308050832265} Si6 6 0.0 1
14 {} {0.850101713255 0.458744702653 0.0658913944902} Si7 7 0.0 1
14 {} {0.84535919458 0.229657286956 0.442090761387} Si8 8 0.0 1
14 {} {0.100348366673 0.458871837452 0.193622576736} Si9 9 0.0 1
14 {} {0.0952231240576 0.22891302401 0.313904527401} Si10 10 0.0 1
8 {} {0.368096793629 0.596392057654 0.515811322782} O1 11 0.0 1
14 {} {0.342935231519 0.660345763789 0.516984139408} Si11 12 0.0 1
8 {} {0.111652449393 0.58959376792 0.210368146306} O2 13 0.0 1
1 {} {0.0118107036045 0.593399108956 0.150041078675} H1 14 0.0 1
8 {} {0.334559936259 0.178139250725 0.540707146775} O3 15 0.0 1
1 {} {0.933395118486 0.17513020524 0.601266720774} H2 16 0.0 1
8 {} {0.0842178227221 0.17717962536 0.21600946986} O4 17 0.0 1
1 {} {0.183100190575 0.173727533934 0.155806162485} H3 18 0.0 1
14 {} {0.84942396232 0.307935672009 0.564983061784} Si12 19 0.0 1
14 {} {0.849642926371 0.384111690601 0.939090651694} Si13 20 0.0 1
14 {} {0.0994053767736 0.308935783273 0.694008014647} Si14 21 0.0 1
14 {} {0.100168788769 0.387462709156 0.812665524804} Si15 22 0.0 1
14 {} {0.849763607176 0.537370716393 0.949162298713} Si16 23 0.0 1
14 {} {0.102093883016 0.543185655885 0.824838336921} Si17 24 0.0 1
14 {} {0.851032562807 0.463963236001 0.562296739923} Si18 25 0.0 1
14 {} {0.845370298398 0.228924204634 0.942571455106} Si19 26 0.0 1
14 {} {0.100198562583 0.466558988185 0.692292721603} Si20 27 0.0 1
14 {} {0.0955684579977 0.229958075199 0.815042722174} Si21 28 0.0 1
8 {} {0.364331034151 0.58877826539 0.0467129398793} O5 29 0.0 1
1 {} {0.263794489732 0.593880065695 0.105558101519} H4 30 0.0 1
8 {} {0.136899039144 0.602621452021 0.772887523228} O6 31 0.0 1
1 {} {0.0644878852951 0.621489165829 0.714496731197} H5 32 0.0 1
8 {} {0.334350865266 0.177338863716 0.0410158050743} O7 33 0.0 1
1 {} {0.933333730176 0.173851642783 0.101079442933} H6 34 0.0 1
8 {} {0.0845257511924 0.17927761356 0.714191258346} O8 35 0.0 1
1 {} {0.183932032873 0.17564953677 0.654321027659} H7 36 0.0 1
14 {} {0.349044423469 0.307587357814 0.0630030017604} Si22 37 0.0 1
14 {} {0.349146608653 0.386051748948 0.444626056655} Si23 38 0.0 1
14 {} {0.599044490216 0.307630612311 0.192608012058} Si24 39 0.0 1
14 {} {0.599763038607 0.383710207046 0.318169470922} Si25 40 0.0 1
14 {} {0.356796202599 0.541207284442 0.432032760945} Si26 41 0.0 1
14 {} {0.607549152185 0.53916184518 0.308874629459} Si27 42 0.0 1
14 {} {0.351654095045 0.458526856617 0.0677741924466} Si28 43 0.0 1
14 {} {0.345300962102 0.22956283518 0.441878397133} Si29 44 0.0 1
14 {} {0.602086445541 0.459526867931 0.195132026688} Si30 45 0.0 1
14 {} {0.595389138831 0.229227495477 0.314003415437} Si31 46 0.0 1
8 {} {0.862268569722 0.592024805124 0.533448945116} O9 47 0.0 1
1 {} {0.942082891751 0.621978297281 0.520770450731} H8 48 0.0 1
8 {} {0.614685577767 0.590920817063 0.212331499529} O10 49 0.0 1
1 {} {0.513829875322 0.594210292244 0.15276574138} H9 50 0.0 1
8 {} {0.834289602795 0.178295537125 0.541017506098} O11 51 0.0 1
1 {} {0.433606510333 0.174730833636 0.600906001967} H10 52 0.0 1
8 {} {0.584549588009 0.177575138593 0.215896465289} O12 53 0.0 1
1 {} {0.683437978232 0.174083428811 0.155717240987} H11 54 0.0 1
14 {} {0.348949920465 0.308186340361 0.564519177273} Si32 55 0.0 1
14 {} {0.350139335186 0.384299342581 0.939727872277} Si33 56 0.0 1
14 {} {0.598986136069 0.308291689093 0.693531983099} Si34 57 0.0 1
14 {} {0.59956724627 0.386274666708 0.812555097769} Si35 58 0.0 1
14 {} {0.349622696583 0.536607116735 0.951713863569} Si36 59 0.0 1
14 {} {0.598072289278 0.539288471971 0.82492414344} Si37 60 0.0 1
14 {} {0.350157355608 0.465430007535 0.562115453791} Si38 61 0.0 1
14 {} {0.345578537769 0.228899556117 0.942683896469} Si39 62 0.0 1
14 {} {0.60031797347 0.464600408103 0.691484515197} Si40 63 0.0 1
14 {} {0.595392058066 0.229593462241 0.814783635559} Si41 64 0.0 1
8 {} {0.861070627917 0.589738407624 0.0443848330293} O13 65 0.0 1
1 {} {0.762126692971 0.594273935924 0.104681145496} H12 66 0.0 1
8 {} {0.598115705336 0.595351089308 0.745184837643} O14 67 0.0 1
14 {} {0.59817892234 0.659665255619 0.74502847173} Si42 68 0.0 1
8 {} {0.834469051495 0.177358721543 0.040873670065} O15 69 0.0 1
1 {} {0.43324583609 0.173933726101 0.101217562789} H13 70 0.0 1
8 {} {0.58444109767 0.178718249553 0.714535847491} O16 71 0.0 1
1 {} {0.683681924946 0.175336952058 0.654426543322} H14 72 0.0 1
7 {} {0.448753395334 0.688286617834 0.6461661615} N 73 0.0 1
1 {} {0.43529361932 0.752589759543 0.657624083057} H16 74 0.0 1
9 {} {0.791731580727 0.678972743961 0.717568214547} F4 75 0.0 1
9 {} {0.295538468529 0.679581571205 0.378229211706} F5 76 0.0 1
9 {} {0.548076010661 0.680205383399 0.879073130207} F3 77 0.0 1
9 {} {0.136996317315 0.667597323689 0.56948561377} F1 78 0.0 1
9 {} {0.432788847636 0.79159684612 0.662189926031} F2 79 0.0 1
9 {} {0.562115472711 0.689159473904 0.49163715171} 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
58 42 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 2
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
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 42 58 {0 0 -1} 0
6 3 1 {-1 0 0} 0
7 20 27 {0 0 0} 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 38 {0 0 0} 0
22 0 2 {1 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 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 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