Relaxation of monovacancy in diamond silicon

63 atoms
0 10.864 xlo xhi
0 10.864 ylo yhi
0 10.864 zlo zhi

1 atom types

Atoms

1 1 1.35799 1.35799 1.35799
2 1 0 2.71599 2.71599
3 1 1.35799 4.07398 4.07398
4 1 2.71599 0 2.71599
5 1 4.07398 1.35799 4.07398
6 1 2.71599 2.71599 0
7 1 4.07398 4.07398 1.35799
8 1 0 0 5.43198
9 1 1.35799 1.35799 6.78997
10 1 0 2.71599 8.14797
11 1 1.35799 4.07398 9.50596
12 1 2.71599 0 8.14797
13 1 4.07398 1.35799 9.50596
14 1 2.71599 2.71599 5.43198
15 1 4.07398 4.07398 6.78997
16 1 0 5.43198 0
17 1 1.35799 6.78997 1.35799
18 1 0 8.14797 2.71599
19 1 1.35799 9.50596 4.07398
20 1 2.71599 5.43198 2.71599
21 1 4.07398 6.78997 4.07398
22 1 2.71599 8.14797 0
23 1 4.07398 9.50596 1.35799
24 1 0 5.43198 5.43198
25 1 1.35799 6.78997 6.78997
26 1 0 8.14797 8.14797
27 1 1.35799 9.50596 9.50596
28 1 2.71599 5.43198 8.14797
29 1 4.07398 6.78997 9.50596
30 1 2.71599 8.14797 5.43198
31 1 4.07398 9.50596 6.78997
32 1 5.43198 0 0
33 1 6.78997 1.35799 1.35799
34 1 5.43198 2.71599 2.71599
35 1 6.78997 4.07398 4.07398
36 1 8.14797 0 2.71599
37 1 9.50596 1.35799 4.07398
38 1 8.14797 2.71599 0
39 1 9.50596 4.07398 1.35799
40 1 5.43198 0 5.43198
41 1 6.78997 1.35799 6.78997
42 1 5.43198 2.71599 8.14797
43 1 6.78997 4.07398 9.50596
44 1 8.14797 0 8.14797
45 1 9.50596 1.35799 9.50596
46 1 8.14797 2.71599 5.43198
47 1 9.50596 4.07398 6.78997
48 1 5.43198 5.43198 0
49 1 6.78997 6.78997 1.35799
50 1 5.43198 8.14797 2.71599
51 1 6.78997 9.50596 4.07398
52 1 8.14797 5.43198 2.71599
53 1 9.50596 6.78997 4.07398
54 1 8.14797 8.14797 0
55 1 9.50596 9.50596 1.35799
56 1 5.43198 5.43198 5.43198
57 1 6.78997 6.78997 6.78997
58 1 5.43198 8.14797 8.14797
59 1 6.78997 9.50596 9.50596
60 1 8.14797 5.43198 8.14797
61 1 9.50596 6.78997 9.50596
62 1 8.14797 8.14797 5.43198
63 1 9.50596 9.50596 6.78997

Masses

1 28.0855