Relaxation of monovacancy in diamond silicon

63 atoms
0 10.3551 xlo xhi
0 10.3551 ylo yhi
0 10.3551 zlo zhi

1 atom types

Atoms

1 1 1.29439 1.29439 1.29439
2 1 0 2.58878 2.58878
3 1 1.29439 3.88317 3.88317
4 1 2.58878 0 2.58878
5 1 3.88317 1.29439 3.88317
6 1 2.58878 2.58878 0
7 1 3.88317 3.88317 1.29439
8 1 0 0 5.17755
9 1 1.29439 1.29439 6.47194
10 1 0 2.58878 7.76633
11 1 1.29439 3.88317 9.06072
12 1 2.58878 0 7.76633
13 1 3.88317 1.29439 9.06072
14 1 2.58878 2.58878 5.17755
15 1 3.88317 3.88317 6.47194
16 1 0 5.17755 0
17 1 1.29439 6.47194 1.29439
18 1 0 7.76633 2.58878
19 1 1.29439 9.06072 3.88317
20 1 2.58878 5.17755 2.58878
21 1 3.88317 6.47194 3.88317
22 1 2.58878 7.76633 0
23 1 3.88317 9.06072 1.29439
24 1 0 5.17755 5.17755
25 1 1.29439 6.47194 6.47194
26 1 0 7.76633 7.76633
27 1 1.29439 9.06072 9.06072
28 1 2.58878 5.17755 7.76633
29 1 3.88317 6.47194 9.06072
30 1 2.58878 7.76633 5.17755
31 1 3.88317 9.06072 6.47194
32 1 5.17755 0 0
33 1 6.47194 1.29439 1.29439
34 1 5.17755 2.58878 2.58878
35 1 6.47194 3.88317 3.88317
36 1 7.76633 0 2.58878
37 1 9.06072 1.29439 3.88317
38 1 7.76633 2.58878 0
39 1 9.06072 3.88317 1.29439
40 1 5.17755 0 5.17755
41 1 6.47194 1.29439 6.47194
42 1 5.17755 2.58878 7.76633
43 1 6.47194 3.88317 9.06072
44 1 7.76633 0 7.76633
45 1 9.06072 1.29439 9.06072
46 1 7.76633 2.58878 5.17755
47 1 9.06072 3.88317 6.47194
48 1 5.17755 5.17755 0
49 1 6.47194 6.47194 1.29439
50 1 5.17755 7.76633 2.58878
51 1 6.47194 9.06072 3.88317
52 1 7.76633 5.17755 2.58878
53 1 9.06072 6.47194 3.88317
54 1 7.76633 7.76633 0
55 1 9.06072 9.06072 1.29439
56 1 5.17755 5.17755 5.17755
57 1 6.47194 6.47194 6.47194
58 1 5.17755 7.76633 7.76633
59 1 6.47194 9.06072 9.06072
60 1 7.76633 5.17755 7.76633
61 1 9.06072 6.47194 9.06072
62 1 7.76633 7.76633 5.17755
63 1 9.06072 9.06072 6.47194

Masses

1 28.0855