iterations/neb0_image04_iter5.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 {} {0.848465356411 0.307198500267 0.0629734508213} Si1 1 0.0 1
14 {} {0.848929149215 0.385167982069 0.444496914756} Si2 2 0.0 1
14 {} {0.0983268002797 0.307089851766 0.192895176418} Si3 3 0.0 1
14 {} {0.0986931177175 0.383184430709 0.317897892474} Si4 4 0.0 1
14 {} {0.85634080595 0.541536998146 0.436515802132} Si5 5 0.0 1
14 {} {0.103189574497 0.537324960298 0.306987023626} Si6 6 0.0 1
14 {} {0.848214362864 0.458410688492 0.0657834101498} Si7 7 0.0 1
14 {} {0.844816415701 0.229326329607 0.442105327657} Si8 8 0.0 1
14 {} {0.0991108858251 0.458330552546 0.192617474095} Si9 9 0.0 1
14 {} {0.0947437865012 0.228633179918 0.314006456439} Si10 10 0.0 1
8 {} {0.345080268759 0.591632616473 0.52356533839} O1 11 0.0 1
14 {} {0.346713974849 0.656239457286 0.521944088805} Si11 12 0.0 1
8 {} {0.112246755638 0.589575648278 0.21108738301} O2 13 0.0 1
1 {} {0.0122856983117 0.593619127026 0.151041075021} H1 14 0.0 1
8 {} {0.333854308176 0.177815869217 0.541073611453} O3 15 0.0 1
1 {} {0.932997068656 0.174847241681 0.601619404351} H2 16 0.0 1
8 {} {0.0836856000454 0.176966482754 0.216032304372} O4 17 0.0 1
1 {} {0.182657475921 0.173431528774 0.155855707509} H3 18 0.0 1
14 {} {0.848648112059 0.307723504399 0.56452858002} Si12 19 0.0 1
14 {} {0.849234192619 0.383723736991 0.938942554247} Si13 20 0.0 1
14 {} {0.0985142248357 0.308292156131 0.693821476846} Si14 21 0.0 1
14 {} {0.0996217679792 0.38652706644 0.812490305386} Si15 22 0.0 1
14 {} {0.851081732713 0.536997796505 0.949807095556} Si16 23 0.0 1
14 {} {0.100197969337 0.541197409745 0.821974106297} Si17 24 0.0 1
14 {} {0.850443159866 0.464108062803 0.561817972829} Si18 25 0.0 1
14 {} {0.844815450828 0.228574214711 0.942700735588} Si19 26 0.0 1
14 {} {0.0997764594283 0.465001561081 0.69192264688} Si20 27 0.0 1
14 {} {0.0948760883276 0.229519221292 0.81498972122} Si21 28 0.0 1
8 {} {0.361706940782 0.589013800631 0.0462989673554} O5 29 0.0 1
1 {} {0.262000464498 0.593569189196 0.10654618077} H4 30 0.0 1
8 {} {0.116053853821 0.59612862666 0.760662035537} O6 31 0.0 1
1 {} {0.0461674208984 0.626820893557 0.72298921204} H5 32 0.0 1
8 {} {0.333782625753 0.177016787761 0.0410751049085} O7 33 0.0 1
1 {} {0.93282643238 0.17355775865 0.101302872193} H6 34 0.0 1
8 {} {0.083992770739 0.178737458982 0.714560282717} O8 35 0.0 1
1 {} {0.183377552213 0.175173108119 0.654566271851} H7 36 0.0 1
14 {} {0.348347961073 0.307185614682 0.0630549939277} Si22 37 0.0 1
14 {} {0.34920250156 0.384716954913 0.44398034894} Si23 38 0.0 1
14 {} {0.598466836508 0.30723210453 0.192761061206} Si24 39 0.0 1
14 {} {0.599349040204 0.38338118571 0.317746393777} Si25 40 0.0 1
14 {} {0.352953663733 0.539073904822 0.433971142895} Si26 41 0.0 1
14 {} {0.605659247377 0.539399061549 0.309981978496} Si27 42 0.0 1
14 {} {0.350905431572 0.458248575515 0.0669487399844} Si28 43 0.0 1
14 {} {0.34476840112 0.229105338744 0.442036938383} Si29 44 0.0 1
14 {} {0.600548744865 0.459494160198 0.195708862648} Si30 45 0.0 1
14 {} {0.594822251736 0.228746415918 0.31392372549} Si31 46 0.0 1
8 {} {0.854510610336 0.593998207037 0.52606654168} O9 47 0.0 1
1 {} {0.945304648283 0.621189783793 0.525865259376} H8 48 0.0 1
8 {} {0.615599520687 0.589646929012 0.209058562215} O10 49 0.0 1
1 {} {0.513597445281 0.593972534746 0.150785746857} H9 50 0.0 1
8 {} {0.833767352051 0.178134785278 0.541411374361} O11 51 0.0 1
1 {} {0.432930723317 0.174502411945 0.601362044152} H10 52 0.0 1
8 {} {0.583988371232 0.177096216436 0.215891848057} O12 53 0.0 1
1 {} {0.682903819408 0.173577322847 0.155640716739} H11 54 0.0 1
14 {} {0.348270559878 0.307443548001 0.564469565327} Si32 55 0.0 1
14 {} {0.349667156363 0.383758918414 0.939287747972} Si33 56 0.0 1
14 {} {0.598415901623 0.307933256976 0.693374854901} Si34 57 0.0 1
14 {} {0.59942786696 0.385862833526 0.812303108572} Si35 58 0.0 1
14 {} {0.350138476715 0.536762395041 0.951415696244} Si36 59 0.0 1
14 {} {0.598571181415 0.539953371145 0.822130561324} Si37 60 0.0 1
14 {} {0.350050724524 0.463157138785 0.562411075545} Si38 61 0.0 1
14 {} {0.344804925139 0.228571946313 0.942806816352} Si39 62 0.0 1
14 {} {0.600338620689 0.464145464441 0.691736476743} Si40 63 0.0 1
14 {} {0.594766248334 0.229334049167 0.814940138056} Si41 64 0.0 1
8 {} {0.861990732769 0.589554770524 0.0440874615261} O13 65 0.0 1
1 {} {0.762562239797 0.593547132203 0.105102907148} H12 66 0.0 1
8 {} {0.592956358997 0.595279091714 0.7427236849} O14 67 0.0 1
14 {} {0.6005131566 0.659988304214 0.741192888347} Si42 68 0.0 1
8 {} {0.833942476829 0.177029731937 0.0410030773021} O15 69 0.0 1
1 {} {0.432809505396 0.173521988228 0.101232726197} H13 70 0.0 1
8 {} {0.583813309827 0.178468428163 0.714758514154} O16 71 0.0 1
1 {} {0.68312608046 0.175068924752 0.654641006961} H14 72 0.0 1
7 {} {0.464679711202 0.685863343136 0.633828876796} N 73 0.0 1
1 {} {0.451469952197 0.737078005793 0.643014359429} H16 74 0.0 1
9 {} {0.800767297018 0.675402918173 0.72141775185} F4 75 0.0 1
9 {} {0.348080983463 0.681319861572 0.38856068826} F5 76 0.0 1
9 {} {0.553431623032 0.680677615658 0.875895661361} F3 77 0.0 1
9 {} {0.144048865142 0.667484009415 0.556386944212} F1 78 0.0 1
9 {} {0.42818479229 0.791863975434 0.665485435134} F2 79 0.0 1
9 {} {0.564118740283 0.744647981348 0.52435305979} 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