Relaxation of monovacancy in diamond silicon

63 atoms
0 10.8588 xlo xhi
0 10.8588 ylo yhi
0 10.8588 zlo zhi

1 atom types

Atoms

1 1 1.35735 1.35735 1.35735
2 1 0 2.7147 2.7147
3 1 1.35735 4.07205 4.07205
4 1 2.7147 0 2.7147
5 1 4.07205 1.35735 4.07205
6 1 2.7147 2.7147 0
7 1 4.07205 4.07205 1.35735
8 1 0 0 5.4294
9 1 1.35735 1.35735 6.78675
10 1 0 2.7147 8.1441
11 1 1.35735 4.07205 9.50145
12 1 2.7147 0 8.1441
13 1 4.07205 1.35735 9.50145
14 1 2.7147 2.7147 5.4294
15 1 4.07205 4.07205 6.78675
16 1 0 5.4294 0
17 1 1.35735 6.78675 1.35735
18 1 0 8.1441 2.7147
19 1 1.35735 9.50145 4.07205
20 1 2.7147 5.4294 2.7147
21 1 4.07205 6.78675 4.07205
22 1 2.7147 8.1441 0
23 1 4.07205 9.50145 1.35735
24 1 0 5.4294 5.4294
25 1 1.35735 6.78675 6.78675
26 1 0 8.1441 8.1441
27 1 1.35735 9.50145 9.50145
28 1 2.7147 5.4294 8.1441
29 1 4.07205 6.78675 9.50145
30 1 2.7147 8.1441 5.4294
31 1 4.07205 9.50145 6.78675
32 1 5.4294 0 0
33 1 6.78675 1.35735 1.35735
34 1 5.4294 2.7147 2.7147
35 1 6.78675 4.07205 4.07205
36 1 8.1441 0 2.7147
37 1 9.50145 1.35735 4.07205
38 1 8.1441 2.7147 0
39 1 9.50145 4.07205 1.35735
40 1 5.4294 0 5.4294
41 1 6.78675 1.35735 6.78675
42 1 5.4294 2.7147 8.1441
43 1 6.78675 4.07205 9.50145
44 1 8.1441 0 8.1441
45 1 9.50145 1.35735 9.50145
46 1 8.1441 2.7147 5.4294
47 1 9.50145 4.07205 6.78675
48 1 5.4294 5.4294 0
49 1 6.78675 6.78675 1.35735
50 1 5.4294 8.1441 2.7147
51 1 6.78675 9.50145 4.07205
52 1 8.1441 5.4294 2.7147
53 1 9.50145 6.78675 4.07205
54 1 8.1441 8.1441 0
55 1 9.50145 9.50145 1.35735
56 1 5.4294 5.4294 5.4294
57 1 6.78675 6.78675 6.78675
58 1 5.4294 8.1441 8.1441
59 1 6.78675 9.50145 9.50145
60 1 8.1441 5.4294 8.1441
61 1 9.50145 6.78675 9.50145
62 1 8.1441 8.1441 5.4294
63 1 9.50145 9.50145 6.78675

Masses

1 28.0855