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CoS2 Pa3 (a=6.107A) Pyrite
P LATTICE,NONEQUIV. ATOMS 2
MODE OF CALC=RELA
10.466300 10.466300 10.466300 90.000000 90.000000 90.000000
Atom -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 2
Atom -1: X=0.00000000 Y=0.50000000 Z=0.50000000
Atom -1: X=0.50000000 Y=0.50000000 Z=0.00000000
Atom -1: X=0.50000000 Y=0.00000000 Z=0.50000000
Co NPT= 781 R0=0.00050000 RMT= 2.2000 Z: 27.0
0.40824800-0.707107000.57735000
0.408248000.707107000.57735000
-0.816497000.000000000.57735000
Atom -2: X=0.38988000 Y=0.38988000 Z=0.38988000
MULT= 8 ISPLIT= 2
Atom -2: X=0.88988000 Y=0.11012000 Z=0.61012000
Atom -2: X=0.61012000 Y=0.88988000 Z=0.11012000
Atom -2: X=0.11012000 Y=0.61012000 Z=0.88988000
Atom -2: X=0.88988000 Y=0.38988000 Z=0.11012000
Atom -2: X=0.38988000 Y=0.11012000 Z=0.88988000
Atom -2: X=0.11012000 Y=0.88988000 Z=0.38988000
Atom -2: X=0.61012000 Y=0.61012000 Z=0.61012000
S NPT= 781 R0=0.00050000 RMT= 1.9500 Z: 16.0
0.40824800-0.707107000.57735000
0.408248000.707107000.57735000
-0.816497000.000000000.57735000
24 SYMMETRY OPERATIONS:
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.5000000
2
-1 0 0 0.0000000
0 1 0 0.5000000
0 0-1 0.5000000
3
1 0 0 0.5000000
0-1 0 0.5000000
0 0-1 0.0000000
4
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
5
0 0 1 0.5000000
-1 0 0 0.5000000
0-1 0 0.0000000
6
0 0-1 0.5000000
-1 0 0 0.0000000
0 1 0 0.5000000
7
0 0-1 0.0000000
1 0 0 0.5000000
0-1 0 0.5000000
8
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
9
0-1 0 0.0000000
0 0 1 0.5000000
-1 0 0 0.5000000
10
0 1 0 0.5000000
0 0-1 0.5000000
-1 0 0 0.0000000
11
0-1 0 0.5000000
0 0-1 0.0000000
1 0 0 0.5000000
12
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
13
1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.5000000
14
1 0 0 0.0000000
0-1 0 0.5000000
0 0 1 0.5000000
15
-1 0 0 0.5000000
0 1 0 0.5000000
0 0 1 0.0000000
16
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
17
0 0-1 0.5000000
1 0 0 0.5000000
0 1 0 0.0000000
18
0 0 1 0.5000000
1 0 0 0.0000000
0-1 0 0.5000000
19
0 0 1 0.0000000
-1 0 0 0.5000000
0 1 0 0.5000000
20
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
21
0 1 0 0.0000000
0 0-1 0.5000000
1 0 0 0.5000000
22
0-1 0 0.5000000
0 0 1 0.5000000
1 0 0 0.0000000
23
0 1 0 0.5000000
0 0 1 0.0000000
-1 0 0 0.5000000
24
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