./iterations/neb0_image04_iter71.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848390891534 0.307260239018 0.0630427116079} Si1 1 0.0 1
14 {} {0.848566901304 0.385291559628 0.444880187585} Si2 2 0.0 1
14 {} {0.0983971994005 0.30709350502 0.193204827429} Si3 3 0.0 1
14 {} {0.0982839746732 0.383351095547 0.318088325349} Si4 4 0.0 1
14 {} {0.856109372644 0.541001807575 0.436801904157} Si5 5 0.0 1
14 {} {0.10330042666 0.537352298259 0.307258760656} Si6 6 0.0 1
14 {} {0.85000259746 0.458806389106 0.0645260363956} Si7 7 0.0 1
14 {} {0.845253376062 0.229289091145 0.442164834468} Si8 8 0.0 1
14 {} {0.099314907679 0.458351498677 0.192543217575} Si9 9 0.0 1
14 {} {0.0951555612497 0.228554440789 0.314030672001} Si10 10 0.0 1
8 {} {0.353838086365 0.593724312979 0.519856644965} O1 11 0.0 1
14 {} {0.336059048432 0.658201343649 0.521135456206} Si11 12 0.0 1
8 {} {0.110746874161 0.589733090826 0.211861229314} O2 13 0.0 1
1 {} {0.0111259805929 0.593527289769 0.151407463142} H1 14 0.0 1
8 {} {0.334129640432 0.178043847553 0.541193053734} O3 15 0.0 1
1 {} {0.933281830621 0.174675762486 0.601526999627} H2 16 0.0 1
8 {} {0.0838752174088 0.1769016478 0.216018242975} O4 17 0.0 1
1 {} {0.182843258148 0.173261654275 0.155889590855} H3 18 0.0 1
14 {} {0.848931372827 0.307724976732 0.564579633901} Si12 19 0.0 1
14 {} {0.849343776088 0.383864190898 0.938948532232} Si13 20 0.0 1
14 {} {0.0990101061513 0.30825232714 0.693721389984} Si14 21 0.0 1
14 {} {0.0992825738294 0.386381008114 0.812272090772} Si15 22 0.0 1
14 {} {0.851001435926 0.537875466926 0.94920087525} Si16 23 0.0 1
14 {} {0.101795614557 0.541625708135 0.824522769889} Si17 24 0.0 1
14 {} {0.849930171064 0.464031000847 0.562741220867} Si18 25 0.0 1
14 {} {0.845177263873 0.228500119022 0.942579640453} Si19 26 0.0 1
14 {} {0.098902400932 0.465194244545 0.693528558086} Si20 27 0.0 1
14 {} {0.0952965931947 0.229427877598 0.814736394176} Si21 28 0.0 1
8 {} {0.362943962604 0.58888638298 0.0477312309061} O5 29 0.0 1
1 {} {0.262176089119 0.593902530213 0.106497993376} H4 30 0.0 1
8 {} {0.123650641805 0.598742661008 0.752576885583} O6 31 0.0 1
1 {} {0.0261522068924 0.622431105633 0.737030779807} H5 32 0.0 1
8 {} {0.333993607244 0.176872641394 0.0410565752943} O7 33 0.0 1
1 {} {0.932986487699 0.173349972904 0.101124482165} H6 34 0.0 1
8 {} {0.0841840842077 0.178561192656 0.714562295609} O8 35 0.0 1
1 {} {0.183576224386 0.174935078578 0.654618910495} H7 36 0.0 1
14 {} {0.34832770552 0.307018452495 0.0630629329403} Si22 37 0.0 1
14 {} {0.34885181702 0.385273210134 0.444220308334} Si23 38 0.0 1
14 {} {0.598300978757 0.307225485837 0.193245196562} Si24 39 0.0 1
14 {} {0.599149993816 0.383570927873 0.317874912664} Si25 40 0.0 1
14 {} {0.353835376963 0.539834545748 0.434046362667} Si26 41 0.0 1
14 {} {0.606319470284 0.538266259052 0.308815362543} Si27 42 0.0 1
14 {} {0.350835022738 0.458031603411 0.0669764230117} Si28 43 0.0 1
14 {} {0.345206682728 0.229261838238 0.441992694667} Si29 44 0.0 1
14 {} {0.601862522006 0.458922560804 0.193538764032} Si30 45 0.0 1
14 {} {0.595225985972 0.228621895478 0.314026878794} Si31 46 0.0 1
8 {} {0.854194708378 0.593554457803 0.527439127552} O9 47 0.0 1
1 {} {0.937620442 0.622615305342 0.517413477119} H8 48 0.0 1
8 {} {0.61443058915 0.590016477487 0.211933632785} O10 49 0.0 1
1 {} {0.513168274866 0.594067417255 0.152853138066} H9 50 0.0 1
8 {} {0.83403849653 0.178077878935 0.541389528514} O11 51 0.0 1
1 {} {0.433386862316 0.174479069526 0.60123073801} H10 52 0.0 1
8 {} {0.584163884533 0.176965804886 0.215996181463} O12 53 0.0 1
1 {} {0.68307232715 0.173396595566 0.155779130434} H11 54 0.0 1
14 {} {0.348629000201 0.307741840776 0.564188142897} Si32 55 0.0 1
14 {} {0.349117249125 0.383618447299 0.93931813215} Si33 56 0.0 1
14 {} {0.598611866487 0.307913707636 0.693375185869} Si34 57 0.0 1
14 {} {0.59922619563 0.385800625121 0.812444426576} Si35 58 0.0 1
14 {} {0.350734769455 0.536771213182 0.952022153729} Si36 59 0.0 1
14 {} {0.59839069142 0.540162738077 0.823734298291} Si37 60 0.0 1
14 {} {0.348990999123 0.463772342524 0.563392622058} Si38 61 0.0 1
14 {} {0.345113462605 0.228391784118 0.942694162113} Si39 62 0.0 1
14 {} {0.599683662543 0.46426544362 0.692706927714} Si40 63 0.0 1
14 {} {0.595063155594 0.229241454437 0.814755491842} Si41 64 0.0 1
8 {} {0.861772542297 0.590121226354 0.0447801310474} O13 65 0.0 1
1 {} {0.761657774455 0.594246199281 0.104790791403} H12 66 0.0 1
8 {} {0.592894830543 0.59540611741 0.74257631096} O14 67 0.0 1
14 {} {0.604911394002 0.659977802838 0.738625135898} Si42 68 0.0 1
8 {} {0.834057742081 0.176957609354 0.0409293156062} O15 69 0.0 1
1 {} {0.432979699733 0.173339104501 0.101218972563} H13 70 0.0 1
8 {} {0.584127566781 0.17831616503 0.714745417438} O16 71 0.0 1
1 {} {0.683467273004 0.17481842776 0.654703675783} H14 72 0.0 1
7 {} {0.471949067035 0.68569588239 0.626943435091} N 73 0.0 1
1 {} {0.432949068577 0.746258407843 0.655629537335} H16 74 0.0 1
9 {} {0.805404315177 0.674655365307 0.719117891018} F4 75 0.0 1
9 {} {0.365494861917 0.678705949861 0.384825711502} F5 76 0.0 1
9 {} {0.556921990022 0.679874152011 0.873474291292} F3 77 0.0 1
9 {} {0.131671826969 0.668823816802 0.547656861858} F1 78 0.0 1
9 {} {0.41779814321 0.784893814866 0.673660833899} F2 79 0.0 1
9 {} {0.585422551724 0.740485526071 0.522646350419} 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