Relaxation of monovacancy in diamond silicon

63 atoms
0 10.8625 xlo xhi
0 10.8625 ylo yhi
0 10.8625 zlo zhi

1 atom types

Atoms

1 1 1.35781 1.35781 1.35781
2 1 0 2.71562 2.71562
3 1 1.35781 4.07342 4.07342
4 1 2.71562 0 2.71562
5 1 4.07342 1.35781 4.07342
6 1 2.71562 2.71562 0
7 1 4.07342 4.07342 1.35781
8 1 0 0 5.43123
9 1 1.35781 1.35781 6.78904
10 1 0 2.71562 8.14685
11 1 1.35781 4.07342 9.50465
12 1 2.71562 0 8.14685
13 1 4.07342 1.35781 9.50465
14 1 2.71562 2.71562 5.43123
15 1 4.07342 4.07342 6.78904
16 1 0 5.43123 0
17 1 1.35781 6.78904 1.35781
18 1 0 8.14685 2.71562
19 1 1.35781 9.50465 4.07342
20 1 2.71562 5.43123 2.71562
21 1 4.07342 6.78904 4.07342
22 1 2.71562 8.14685 0
23 1 4.07342 9.50465 1.35781
24 1 0 5.43123 5.43123
25 1 1.35781 6.78904 6.78904
26 1 0 8.14685 8.14685
27 1 1.35781 9.50465 9.50465
28 1 2.71562 5.43123 8.14685
29 1 4.07342 6.78904 9.50465
30 1 2.71562 8.14685 5.43123
31 1 4.07342 9.50465 6.78904
32 1 5.43123 0 0
33 1 6.78904 1.35781 1.35781
34 1 5.43123 2.71562 2.71562
35 1 6.78904 4.07342 4.07342
36 1 8.14685 0 2.71562
37 1 9.50465 1.35781 4.07342
38 1 8.14685 2.71562 0
39 1 9.50465 4.07342 1.35781
40 1 5.43123 0 5.43123
41 1 6.78904 1.35781 6.78904
42 1 5.43123 2.71562 8.14685
43 1 6.78904 4.07342 9.50465
44 1 8.14685 0 8.14685
45 1 9.50465 1.35781 9.50465
46 1 8.14685 2.71562 5.43123
47 1 9.50465 4.07342 6.78904
48 1 5.43123 5.43123 0
49 1 6.78904 6.78904 1.35781
50 1 5.43123 8.14685 2.71562
51 1 6.78904 9.50465 4.07342
52 1 8.14685 5.43123 2.71562
53 1 9.50465 6.78904 4.07342
54 1 8.14685 8.14685 0
55 1 9.50465 9.50465 1.35781
56 1 5.43123 5.43123 5.43123
57 1 6.78904 6.78904 6.78904
58 1 5.43123 8.14685 8.14685
59 1 6.78904 9.50465 9.50465
60 1 8.14685 5.43123 8.14685
61 1 9.50465 6.78904 9.50465
62 1 8.14685 8.14685 5.43123
63 1 9.50465 9.50465 6.78904

Masses

1 28.0855