Relaxation of monovacancy in diamond silicon

63 atoms
0 10.356 xlo xhi
0 10.356 ylo yhi
0 10.356 zlo zhi

1 atom types

Atoms

1 1 1.29449 1.29449 1.29449
2 1 0 2.58899 2.58899
3 1 1.29449 3.88348 3.88348
4 1 2.58899 0 2.58899
5 1 3.88348 1.29449 3.88348
6 1 2.58899 2.58899 0
7 1 3.88348 3.88348 1.29449
8 1 0 0 5.17798
9 1 1.29449 1.29449 6.47247
10 1 0 2.58899 7.76696
11 1 1.29449 3.88348 9.06146
12 1 2.58899 0 7.76696
13 1 3.88348 1.29449 9.06146
14 1 2.58899 2.58899 5.17798
15 1 3.88348 3.88348 6.47247
16 1 0 5.17798 0
17 1 1.29449 6.47247 1.29449
18 1 0 7.76696 2.58899
19 1 1.29449 9.06146 3.88348
20 1 2.58899 5.17798 2.58899
21 1 3.88348 6.47247 3.88348
22 1 2.58899 7.76696 0
23 1 3.88348 9.06146 1.29449
24 1 0 5.17798 5.17798
25 1 1.29449 6.47247 6.47247
26 1 0 7.76696 7.76696
27 1 1.29449 9.06146 9.06146
28 1 2.58899 5.17798 7.76696
29 1 3.88348 6.47247 9.06146
30 1 2.58899 7.76696 5.17798
31 1 3.88348 9.06146 6.47247
32 1 5.17798 0 0
33 1 6.47247 1.29449 1.29449
34 1 5.17798 2.58899 2.58899
35 1 6.47247 3.88348 3.88348
36 1 7.76696 0 2.58899
37 1 9.06146 1.29449 3.88348
38 1 7.76696 2.58899 0
39 1 9.06146 3.88348 1.29449
40 1 5.17798 0 5.17798
41 1 6.47247 1.29449 6.47247
42 1 5.17798 2.58899 7.76696
43 1 6.47247 3.88348 9.06146
44 1 7.76696 0 7.76696
45 1 9.06146 1.29449 9.06146
46 1 7.76696 2.58899 5.17798
47 1 9.06146 3.88348 6.47247
48 1 5.17798 5.17798 0
49 1 6.47247 6.47247 1.29449
50 1 5.17798 7.76696 2.58899
51 1 6.47247 9.06146 3.88348
52 1 7.76696 5.17798 2.58899
53 1 9.06146 6.47247 3.88348
54 1 7.76696 7.76696 0
55 1 9.06146 9.06146 1.29449
56 1 5.17798 5.17798 5.17798
57 1 6.47247 6.47247 6.47247
58 1 5.17798 7.76696 7.76696
59 1 6.47247 9.06146 9.06146
60 1 7.76696 5.17798 7.76696
61 1 9.06146 6.47247 9.06146
62 1 7.76696 7.76696 5.17798
63 1 9.06146 9.06146 6.47247

Masses

1 28.0855