dft_tools/doc/guide/Sr2MgOsO6/Sr2MgOsO6.struct

Sr2MgOsO6                                s-o calc. M||  0.00  0.00  1.00       
B                            5   87                                            
             RELA                                                              
 10.507954 10.507954 14.968880 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.75000000
          MULT= 2          ISPLIT=-2
      -1: X=0.50000000 Y=0.00000000 Z=0.75000000
Sr  2+     NPT=  781  R0=.000010000 RMT= 2.50000     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
Os  6+     NPT=  781  R0=.000005000 RMT= 1.94        Z:  76.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Mg  2+     NPT=  781  R0=.000100000 RMT= 1.89        Z:  12.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.74270000 Y=0.21790000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.25730000 Y=0.78210000 Z=0.00000000
      -4: X=0.21790000 Y=0.25730000 Z=0.00000000
      -4: X=0.78210000 Y=0.74270000 Z=0.00000000
O  2-      NPT=  781  R0=.000100000 RMT= 1.58        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  -5: X=0.00000000 Y=0.00000000 Z=0.75390000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.24610000
O  2-      NPT=  781  R0=.000100000 RMT= 1.58        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       2
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       4
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       5
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       6
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       7
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       8