iterations/neb0_image05_iter17.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848647778275 0.307331464179 0.0629866460549} Si1 1 0.0 1
14 {} {0.849186021989 0.385193425893 0.444553970024} Si2 2 0.0 1
14 {} {0.0985510760739 0.30716748203 0.192712060174} Si3 3 0.0 1
14 {} {0.0987596480507 0.383286661733 0.317717382463} Si4 4 0.0 1
14 {} {0.857279923921 0.541641665143 0.436520892281} Si5 5 0.0 1
14 {} {0.102953406106 0.537383680701 0.306735880241} Si6 6 0.0 1
14 {} {0.847682456864 0.458637159982 0.0661105138253} Si7 7 0.0 1
14 {} {0.84503529709 0.229471365825 0.442020197068} Si8 8 0.0 1
14 {} {0.0992225676749 0.458395958507 0.192288196794} Si9 9 0.0 1
14 {} {0.0949195386314 0.2287295811 0.314043495467} Si10 10 0.0 1
8 {} {0.350355743509 0.59263701345 0.521788768981} O1 11 0.0 1
14 {} {0.333405668597 0.657572003867 0.522099804414} Si11 12 0.0 1
8 {} {0.112249029264 0.589626354488 0.211001387235} O2 13 0.0 1
1 {} {0.0124524665271 0.593674287907 0.150661907557} H1 14 0.0 1
8 {} {0.33404665395 0.177897066143 0.540963215375} O3 15 0.0 1
1 {} {0.933136894141 0.174927081271 0.601479640548} H2 16 0.0 1
8 {} {0.0838023267991 0.177059470868 0.215946353528} O4 17 0.0 1
1 {} {0.182826413361 0.173520642206 0.155851794364} H3 18 0.0 1
14 {} {0.848961862901 0.307829328756 0.564713750924} Si12 19 0.0 1
14 {} {0.849233580679 0.383950822388 0.939099721467} Si13 20 0.0 1
14 {} {0.0987487833857 0.308516941135 0.693984480227} Si14 21 0.0 1
14 {} {0.0997834278988 0.386759065946 0.812515389814} Si15 22 0.0 1
14 {} {0.849679490133 0.537045714896 0.949385206879} Si16 23 0.0 1
14 {} {0.0991721479377 0.540530389143 0.825009894441} Si17 24 0.0 1
14 {} {0.850577099082 0.464060579025 0.561750605779} Si18 25 0.0 1
14 {} {0.845075493925 0.228694857383 0.942548058092} Si19 26 0.0 1
14 {} {0.0996637028213 0.464777046197 0.691096110316} Si20 27 0.0 1
14 {} {0.0951605582363 0.229688875604 0.815028815226} Si21 28 0.0 1
8 {} {0.362452644123 0.589038286258 0.0463108640809} O5 29 0.0 1
1 {} {0.262332646573 0.59362748807 0.106262000909} H4 30 0.0 1
8 {} {0.124704741511 0.599397813772 0.763749545744} O6 31 0.0 1
1 {} {0.0506747418543 0.626684428281 0.719214269822} H5 32 0.0 1
8 {} {0.333939335175 0.177155529188 0.0411115843134} O7 33 0.0 1
1 {} {0.933015129804 0.173653624424 0.101212943993} H6 34 0.0 1
8 {} {0.0841427147026 0.178945776647 0.714371714975} O8 35 0.0 1
1 {} {0.183588399118 0.17532833031 0.654490336003} H7 36 0.0 1
14 {} {0.348611200203 0.307327983758 0.0630811904467} Si22 37 0.0 1
14 {} {0.349366961024 0.384740238915 0.443851760991} Si23 38 0.0 1
14 {} {0.598693073739 0.307437068902 0.192660042764} Si24 39 0.0 1
14 {} {0.599638742004 0.383590446545 0.317810802785} Si25 40 0.0 1
14 {} {0.352620954575 0.539118148224 0.433053839554} Si26 41 0.0 1
14 {} {0.606406575913 0.539407902336 0.310026186378} Si27 42 0.0 1
14 {} {0.351724333235 0.458499428458 0.0674573784773} Si28 43 0.0 1
14 {} {0.344963236745 0.229209526665 0.441851696668} Si29 44 0.0 1
14 {} {0.600753765609 0.45968451989 0.196287542466} Si30 45 0.0 1
14 {} {0.59504284378 0.22894071863 0.314076707919} Si31 46 0.0 1
8 {} {0.856143465396 0.593784303636 0.529099957339} O9 47 0.0 1
1 {} {0.946532231355 0.621185239592 0.525742594535} H8 48 0.0 1
8 {} {0.614888997432 0.590247333104 0.210364679811} O10 49 0.0 1
1 {} {0.513791048892 0.594146669016 0.150683133028} H9 50 0.0 1
8 {} {0.833899638038 0.178234076696 0.541326223474} O11 51 0.0 1
1 {} {0.433126003225 0.174537435701 0.601192637826} H10 52 0.0 1
8 {} {0.584142783634 0.17730426464 0.215858104078} O12 53 0.0 1
1 {} {0.683095489127 0.173738756098 0.155694070939} H11 54 0.0 1
14 {} {0.348412431273 0.307544714899 0.564673629495} Si32 55 0.0 1
14 {} {0.349985870256 0.384010926181 0.939515395926} Si33 56 0.0 1
14 {} {0.598677149014 0.308070261678 0.693293524296} Si34 57 0.0 1
14 {} {0.599541046884 0.386042398697 0.812198678482} Si35 58 0.0 1
14 {} {0.35063817032 0.536804327933 0.950912110449} Si36 59 0.0 1
14 {} {0.59842698338 0.540084155571 0.823404135818} Si37 60 0.0 1
14 {} {0.350396440328 0.463131362035 0.562713527097} Si38 61 0.0 1
14 {} {0.3450746789 0.228693327401 0.94266575651} Si39 62 0.0 1
14 {} {0.60062542685 0.464415066552 0.691396054148} Si40 63 0.0 1
14 {} {0.595013688296 0.229448452013 0.81496627911} Si41 64 0.0 1
8 {} {0.86244639576 0.589628440313 0.0438800431288} O13 65 0.0 1
1 {} {0.762833976969 0.593666598308 0.104819897733} H12 66 0.0 1
8 {} {0.591834454932 0.595569301551 0.742389136656} O14 67 0.0 1
14 {} {0.604625836656 0.659965755066 0.742401348233} Si42 68 0.0 1
8 {} {0.834061413886 0.17717287814 0.0410299850944} O15 69 0.0 1
1 {} {0.432989364871 0.17365831998 0.101205664145} H13 70 0.0 1
8 {} {0.583956270979 0.178600591047 0.71460488769} O16 71 0.0 1
1 {} {0.683316785167 0.175166938829 0.65458066981} H14 72 0.0 1
7 {} {0.468594399579 0.68647009354 0.629207188478} N 73 0.0 1
1 {} {0.440631406177 0.74903358742 0.649934374212} H16 74 0.0 1
9 {} {0.802932434538 0.676970002447 0.720382746559} F4 75 0.0 1
9 {} {0.340575702081 0.679167703881 0.385348041008} F5 76 0.0 1
9 {} {0.5494135787 0.680872382306 0.876279930701} F3 77 0.0 1
9 {} {0.131311880074 0.667604091296 0.564725463823} F1 78 0.0 1
9 {} {0.429509143166 0.784457934694 0.666594334334} F2 79 0.0 1
9 {} {0.571356987806 0.727213376261 0.513672567105} 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