forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
EDI_oxistate_decorated.cssr
21 lines (19 loc) · 1.16 KB
/
EDI_oxistate_decorated.cssr
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
6.926 6.926 6.41
90 90 90 SPGR = 1 P 1 OPT = 1
15 0
0 EDI : EDI
1 O2- 0.189800 0.000000 0.355000 0 0 0 0 0 0 0 0 0.00
2 O2- 0.000000 0.810200 0.645000 0 0 0 0 0 0 0 0 0.00
3 O2- 0.000000 0.189800 0.645000 0 0 0 0 0 0 0 0 0.00
4 O2- 0.810200 0.000000 0.355000 0 0 0 0 0 0 0 0 0.00
5 O2- 0.189700 0.189700 0.000000 0 0 0 0 0 0 0 0 0.00
6 O2- 0.189700 0.810300 0.000000 0 0 0 0 0 0 0 0 0.00
7 O2- 0.810300 0.189700 0.000000 0 0 0 0 0 0 0 0 0.00
8 O2- 0.810300 0.810300 0.000000 0 0 0 0 0 0 0 0 0.00
9 O2- 0.500000 0.000000 0.118300 0 0 0 0 0 0 0 0 0.00
10 O2- 0.000000 0.500000 0.881700 0 0 0 0 0 0 0 0 0.00
11 Si4+ 0.267900 0.000000 0.118400 0 0 0 0 0 0 0 0 0.00
12 Si4+ 0.000000 0.732100 0.881600 0 0 0 0 0 0 0 0 0.00
13 Si4+ 0.000000 0.267900 0.881600 0 0 0 0 0 0 0 0 0.00
14 Si4+ 0.732100 0.000000 0.118400 0 0 0 0 0 0 0 0 0.00
15 Si4+ 0.000000 0.000000 0.500000 0 0 0 0 0 0 0 0 0.00