dft_tools/test/SrVO3.struct

Title                                                                          
P   LATTICE,NONEQUIV.ATOMS:  3221_Pm-3m                                        
MODE OF CALC=RELA unit=bohr                                                    
  7.260500  7.260500  7.260500 90.000000 90.000000 90.000000                   
ATOM   1: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Sr         NPT=  781  R0=0.00001000 RMT=   2.50000   Z: 38.0                   
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
V          NPT=  781  R0=0.00005000 RMT=   1.91      Z: 23.0                   
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= 3          ISPLIT=-2
      -3: X=0.00000000 Y=0.50000000 Z=0.00000000
      -3: X=0.00000000 Y=0.00000000 Z=0.50000000
O          NPT=  781  R0=0.00010000 RMT=   1.70      Z:  8.0                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 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 0-1 0.00000000
 0-1 0 0.00000000
       3
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
       4
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
       5
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
       6
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       7
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       8
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       9
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      10
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      11
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      12
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      13
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      15
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      16
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      17
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      18
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      19
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      20
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      21
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      22
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      23
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      24
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      25
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      26
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      27
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      28
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      29
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      30
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      31
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      32
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      33
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      34
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      35
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      36
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      37
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      38
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      39
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      40
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      41
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      42
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      43
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      44
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      45
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      46
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      47
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      48