iterations/neb0_image02_iter37.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 {} {0.848134073177 0.306897687633 0.0632267384493} Si1 1 0.0 1
14 {} {0.84842095035 0.385103377904 0.444709732604} Si2 2 0.0 1
14 {} {0.0980069006425 0.306846800643 0.193001031946} Si3 3 0.0 1
14 {} {0.0982424677051 0.38305649798 0.317904298982} Si4 4 0.0 1
14 {} {0.854597190978 0.540995507774 0.435531851793} Si5 5 0.0 1
14 {} {0.103660529829 0.53737909571 0.308424422157} Si6 6 0.0 1
14 {} {0.849302941358 0.458318904639 0.0650283550119} Si7 7 0.0 1
14 {} {0.844600858164 0.229087749186 0.442039518222} Si8 8 0.0 1
14 {} {0.0994746280316 0.45833145685 0.192993243824} Si9 9 0.0 1
14 {} {0.0945377296752 0.228388565589 0.314139823152} Si10 10 0.0 1
8 {} {0.360710695389 0.593153717295 0.519110961688} O1 11 0.0 1
14 {} {0.337651948972 0.656950791499 0.524723720458} Si11 12 0.0 1
8 {} {0.111572831871 0.589632469395 0.212286434873} O2 13 0.0 1
1 {} {0.0118624302346 0.593213626174 0.151879690179} H1 14 0.0 1
8 {} {0.333721381446 0.177714855862 0.541358074127} O3 15 0.0 1
1 {} {0.932887816301 0.174670733427 0.601789362215} H2 16 0.0 1
8 {} {0.0834845839523 0.176715505298 0.215995026974} O4 17 0.0 1
1 {} {0.182496783896 0.173255074877 0.155848590612} H3 18 0.0 1
14 {} {0.848381724017 0.307511068811 0.564445314928} Si12 19 0.0 1
14 {} {0.849134213157 0.383353386076 0.939018243941} Si13 20 0.0 1
14 {} {0.0983706272485 0.307791186966 0.69347764334} Si14 21 0.0 1
14 {} {0.0992665234197 0.385850194255 0.81225573659} Si15 22 0.0 1
14 {} {0.849316787481 0.537152632055 0.948540205543} Si16 23 0.0 1
14 {} {0.0992481327211 0.541023595779 0.823299422357} Si17 24 0.0 1
14 {} {0.849984326388 0.463999378942 0.562604688171} Si18 25 0.0 1
14 {} {0.84466236276 0.228325643997 0.942664723419} Si19 26 0.0 1
14 {} {0.0988498461786 0.464751333412 0.69320297316} Si20 27 0.0 1
14 {} {0.0946879138279 0.229140448073 0.81499328665} Si21 28 0.0 1
8 {} {0.361822580345 0.58868156022 0.0463305677761} O5 29 0.0 1
1 {} {0.261893556934 0.593315639813 0.105994512185} H4 30 0.0 1
8 {} {0.120908675777 0.597921539014 0.74699009561} O6 31 0.0 1
1 {} {0.0245545970463 0.62230565034 0.736784037516} H5 32 0.0 1
8 {} {0.333553107479 0.176698789336 0.0410780604144} O7 33 0.0 1
1 {} {0.932643734466 0.173340013195 0.101314642137} H6 34 0.0 1
8 {} {0.0837410128531 0.178218943101 0.714752246392} O8 35 0.0 1
1 {} {0.183109973412 0.174813773679 0.654720274298} H7 36 0.0 1
14 {} {0.348006929643 0.306877812988 0.0632655466281} Si22 37 0.0 1
14 {} {0.348643776967 0.384981475537 0.444387491309} Si23 38 0.0 1
14 {} {0.598068719648 0.30684396194 0.192856931194} Si24 39 0.0 1
14 {} {0.598812468673 0.3829851595 0.317794828784} Si25 40 0.0 1
14 {} {0.355096101618 0.5392429007 0.433032312046} Si26 41 0.0 1
14 {} {0.605516931068 0.537732137427 0.308278056832} Si27 42 0.0 1
14 {} {0.349788804704 0.458162142878 0.0659860700909} Si28 43 0.0 1
14 {} {0.344657472515 0.228937930349 0.441944864556} Si29 44 0.0 1
14 {} {0.600163968902 0.458479645715 0.193533836329} Si30 45 0.0 1
14 {} {0.59463808979 0.228418700282 0.314029206906} Si31 46 0.0 1
8 {} {0.847852577535 0.595042877355 0.521747671562} O9 47 0.0 1
1 {} {0.942315783694 0.6210783968 0.520157725317} H8 48 0.0 1
8 {} {0.613880107121 0.589406855648 0.210894641232} O10 49 0.0 1
1 {} {0.512925652911 0.5933032941 0.151534295734} H9 50 0.0 1
8 {} {0.833610322235 0.177936694519 0.541625897681} O11 51 0.0 1
1 {} {0.432893085826 0.174431248668 0.601578360004} H10 52 0.0 1
8 {} {0.583699453507 0.176731944409 0.215918065931} O12 53 0.0 1
1 {} {0.682642146842 0.173291286941 0.155699238708} H11 54 0.0 1
14 {} {0.348233736457 0.307363819249 0.56438193217} Si32 55 0.0 1
14 {} {0.349022631923 0.383402742331 0.939407273359} Si33 56 0.0 1
14 {} {0.598296220726 0.307679820246 0.693331320467} Si34 57 0.0 1
14 {} {0.599007907532 0.3856219096 0.812352920299} Si35 58 0.0 1
14 {} {0.347763955447 0.536665220614 0.950263489723} Si36 59 0.0 1
14 {} {0.596728172622 0.53913913372 0.824408478002} Si37 60 0.0 1
14 {} {0.349270303816 0.463704420766 0.563310226697} Si38 61 0.0 1
14 {} {0.344595301769 0.228301233733 0.942760261617} Si39 62 0.0 1
14 {} {0.59982100691 0.464061576483 0.692456718873} Si40 63 0.0 1
14 {} {0.594610883297 0.229087092685 0.815013634216} Si41 64 0.0 1
8 {} {0.861906378629 0.589366289328 0.0444737224511} O13 65 0.0 1
1 {} {0.762122609897 0.593556956809 0.104829025099} H12 66 0.0 1
8 {} {0.592918311016 0.594153640496 0.742751240037} O14 67 0.0 1
14 {} {0.601708649825 0.658315709964 0.742332596771} Si42 68 0.0 1
8 {} {0.833727465135 0.176748957697 0.0410478368247} O15 69 0.0 1
1 {} {0.432549314169 0.173264742925 0.101255601947} H13 70 0.0 1
8 {} {0.583627619047 0.17813191662 0.71487758114} O16 71 0.0 1
1 {} {0.68297709778 0.174802388521 0.654793306115} H14 72 0.0 1
7 {} {0.46173270387 0.682948002956 0.637221795074} N 73 0.0 1
1 {} {0.45590178499 0.723778351125 0.639849978643} H16 74 0.0 1
9 {} {0.803745460578 0.673739404899 0.721585617841} F4 75 0.0 1
9 {} {0.37662861174 0.679938798447 0.390515873272} F5 76 0.0 1
9 {} {0.559861881511 0.680975168313 0.876661147496} F3 77 0.0 1
9 {} {0.132031256739 0.66952316899 0.54469926758} F1 78 0.0 1
9 {} {0.43514707716 0.792309855521 0.658566198781} F2 79 0.0 1
9 {} {0.571397476722 0.780062322199 0.544381710766} 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