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dft_tools/doc/guide/Sr2RuO4/Sr2RuO4.struct
2019-07-18 13:56:49 +02:00

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Sr2RuO4 s-o calc. M|| 0.00 0.00 1.00
B 4 39_I
RELA
7.300012 7.300012 24.044875 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35240000
MULT= 2 ISPLIT=-2
-1: X=0.00000000 Y=0.00000000 Z=0.64760000
Sr2+ NPT= 781 R0=.000010000 RMT= 2.26000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ru4+ NPT= 781 R0=.000010000 RMT= 1.95000 Z: 44.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.00000000 Y=0.50000000 Z=0.00000000
O 2- NPT= 781 R0=.000100000 RMT= 1.68000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16350000
MULT= 2 ISPLIT=-2
-4: X=0.00000000 Y=0.00000000 Z=0.83650000
O 2- NPT= 781 R0=.000100000 RMT= 1.68000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
1 A 2 so. oper. type orig. index
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
2 A 3
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3 A 6
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
4 A 8
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5 A 9
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
6 A 11
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
7 A 14
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
8 A 15
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9 B 1
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
10 B 4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
11 B 5
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
12 B 7
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
13 B 10
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
14 B 12
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
15 B 13
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
16 B 16