dft_tools/doc/guide/Sr2RuO4/Sr2RuO4.struct

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