forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
EDI.xr
35 lines (35 loc) · 1.73 KB
/
EDI.xr
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
somestring 6.8774 6.8774 6.3558
90.0 90.0 90.0
25 1 EDI structure
1 bulk
1 Si 1.84246 -0.00000 0.75253 0 0 0 0 0 0 0 0 4.000 0.00
2 Si 6.85980 1.86010 5.58528 0 0 0 0 0 0 0 0 4.000 0.00
3 Si 4.99970 -0.00000 0.75253 0 0 0 0 0 0 0 0 4.000 0.00
4 Si 6.85980 5.01733 5.58528 0 0 0 0 0 0 0 0 4.000 0.00
5 Si 6.85980 6.87743 3.16890 0 0 0 0 0 0 0 0 4.000 0.00
6 O_c 1.29725 1.31488 6.34680 0 0 0 0 0 0 0 0 0.869 74.92
7 O_s 1.21428 1.23192 6.34680 0 0 0 0 0 0 0 0 -2.869 74.92
8 O_c 5.54491 1.31488 6.34680 0 0 0 0 0 0 0 0 0.869 74.92
9 O_s 5.62788 1.23192 6.34680 0 0 0 0 0 0 0 0 -2.869 74.92
10 O_c 5.54491 5.56255 6.34680 0 0 0 0 0 0 0 0 0.869 74.92
11 O_s 5.62788 5.64551 6.34680 0 0 0 0 0 0 0 0 -2.869 74.92
12 O_c 1.29725 5.56255 6.34680 0 0 0 0 0 0 0 0 0.869 74.92
13 O_s 1.21428 5.64551 6.34680 0 0 0 0 0 0 0 0 -2.869 74.92
14 O_c 1.31620 6.87743 2.27055 0 0 0 0 0 0 0 0 0.869 74.92
15 O_s 1.22765 6.87743 2.20123 0 0 0 0 0 0 0 0 -2.869 74.92
16 O_c 6.85980 1.33384 4.06726 0 0 0 0 0 0 0 0 0.869 74.92
17 O_s 6.85980 1.24529 4.13658 0 0 0 0 0 0 0 0 -2.869 74.92
18 O_c 5.52596 6.87743 2.27055 0 0 0 0 0 0 0 0 0.869 74.92
19 O_s 5.61451 6.87743 2.20123 0 0 0 0 0 0 0 0 -2.869 74.92
20 O_c 6.85980 5.54359 4.06726 0 0 0 0 0 0 0 0 0.869 74.92
21 O_s 6.85980 5.63214 4.13658 0 0 0 0 0 0 0 0 -2.869 74.92
22 O_c 3.42108 -0.00000 0.75105 0 0 0 0 0 0 0 0 0.869 74.92
23 O_s 3.42108 -0.00000 0.75165 0 0 0 0 0 0 0 0 -2.869 74.92
24 O_c 6.85980 3.43871 5.58676 0 0 0 0 0 0 0 0 0.869 74.92
25 O_s 6.85980 3.43871 5.58616 0 0 0 0 0 0 0 0 -2.869 74.92
6.877431 0.000000 0.000000
0.000000 6.877431 -0.000000
0.000000 -0.000000 6.355796
6.877431 0.000000 0.000000
0.000000 6.877431 -0.000000
0.000000 -0.000000 6.355796