Relaxation of monovacancy in diamond silicon

63 atoms
0 10.8578 xlo xhi
0 10.8578 ylo yhi
0 10.8578 zlo zhi

1 atom types

Atoms

1 1 1.35722 1.35722 1.35722
2 1 0 2.71444 2.71444
3 1 1.35722 4.07166 4.07166
4 1 2.71444 0 2.71444
5 1 4.07166 1.35722 4.07166
6 1 2.71444 2.71444 0
7 1 4.07166 4.07166 1.35722
8 1 0 0 5.42888
9 1 1.35722 1.35722 6.7861
10 1 0 2.71444 8.14332
11 1 1.35722 4.07166 9.50054
12 1 2.71444 0 8.14332
13 1 4.07166 1.35722 9.50054
14 1 2.71444 2.71444 5.42888
15 1 4.07166 4.07166 6.7861
16 1 0 5.42888 0
17 1 1.35722 6.7861 1.35722
18 1 0 8.14332 2.71444
19 1 1.35722 9.50054 4.07166
20 1 2.71444 5.42888 2.71444
21 1 4.07166 6.7861 4.07166
22 1 2.71444 8.14332 0
23 1 4.07166 9.50054 1.35722
24 1 0 5.42888 5.42888
25 1 1.35722 6.7861 6.7861
26 1 0 8.14332 8.14332
27 1 1.35722 9.50054 9.50054
28 1 2.71444 5.42888 8.14332
29 1 4.07166 6.7861 9.50054
30 1 2.71444 8.14332 5.42888
31 1 4.07166 9.50054 6.7861
32 1 5.42888 0 0
33 1 6.7861 1.35722 1.35722
34 1 5.42888 2.71444 2.71444
35 1 6.7861 4.07166 4.07166
36 1 8.14332 0 2.71444
37 1 9.50054 1.35722 4.07166
38 1 8.14332 2.71444 0
39 1 9.50054 4.07166 1.35722
40 1 5.42888 0 5.42888
41 1 6.7861 1.35722 6.7861
42 1 5.42888 2.71444 8.14332
43 1 6.7861 4.07166 9.50054
44 1 8.14332 0 8.14332
45 1 9.50054 1.35722 9.50054
46 1 8.14332 2.71444 5.42888
47 1 9.50054 4.07166 6.7861
48 1 5.42888 5.42888 0
49 1 6.7861 6.7861 1.35722
50 1 5.42888 8.14332 2.71444
51 1 6.7861 9.50054 4.07166
52 1 8.14332 5.42888 2.71444
53 1 9.50054 6.7861 4.07166
54 1 8.14332 8.14332 0
55 1 9.50054 9.50054 1.35722
56 1 5.42888 5.42888 5.42888
57 1 6.7861 6.7861 6.7861
58 1 5.42888 8.14332 8.14332
59 1 6.7861 9.50054 9.50054
60 1 8.14332 5.42888 8.14332
61 1 9.50054 6.7861 9.50054
62 1 8.14332 8.14332 5.42888
63 1 9.50054 9.50054 6.7861

Masses

1 28.0855