xcrysden-data 1.5.60-1 / usr / share / xcrysden / examples / WIEN_struct_files / in2o3.struct

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/usr/share/xcrysden/examples/WIEN_struct_files/in2o3.struct is in xcrysden-data 1.5.60-1.

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 Bixbyite In2O3                                                                
B   LATTICE,NONEQUIV. ATOMS  3                                                 
MODE OF CALC=RELA                                                              
 19.124800 19.124800 19.124800 90.000000 90.000000 90.000000                   
ATOM= -1: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -1: X=0.25000000 Y=0.75000000 Z=0.75000000
      -1: X=0.75000000 Y=0.25000000 Z=0.75000000
      -1: X=0.75000000 Y=0.75000000 Z=0.25000000
In1        NPT=  381  R0=0.00005000 RMT=    1.6000   Z: 49.0                   
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM= -2: X=0.03500000 Y=0.00000000 Z=0.25000000
          MULT=12          ISPLIT= 8
      -2: X=0.46500000 Y=0.00000000 Z=0.75000000
      -2: X=0.25000000 Y=0.03500000 Z=0.00000000
      -2: X=0.75000000 Y=0.46500000 Z=0.00000000
      -2: X=0.00000000 Y=0.25000000 Z=0.03500000
      -2: X=0.00000000 Y=0.75000000 Z=0.46500000
      -2: X=0.96500000 Y=0.00000000 Z=0.75000000
      -2: X=0.53500000 Y=0.00000000 Z=0.25000000
      -2: X=0.75000000 Y=0.96500000 Z=0.00000000
      -2: X=0.25000000 Y=0.53500000 Z=0.00000000
      -2: X=0.00000000 Y=0.75000000 Z=0.96500000
      -2: X=0.00000000 Y=0.25000000 Z=0.53500000
In2        NPT=  381  R0=0.00005000 RMT=    1.6000   Z: 49.0                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM= -3: X=0.88000000 Y=0.66200000 Z=0.90000000
          MULT=24          ISPLIT= 8
      -3: X=0.12000000 Y=0.83800000 Z=0.90000000
      -3: X=0.62000000 Y=0.66200000 Z=0.10000000
      -3: X=0.88000000 Y=0.33800000 Z=0.60000000
      -3: X=0.90000000 Y=0.88000000 Z=0.66200000
      -3: X=0.90000000 Y=0.12000000 Z=0.83800000
      -3: X=0.10000000 Y=0.62000000 Z=0.66200000
      -3: X=0.60000000 Y=0.88000000 Z=0.33800000
      -3: X=0.66200000 Y=0.90000000 Z=0.88000000
      -3: X=0.83800000 Y=0.90000000 Z=0.12000000
      -3: X=0.66200000 Y=0.10000000 Z=0.62000000
      -3: X=0.33800000 Y=0.60000000 Z=0.88000000
      -3: X=0.12000000 Y=0.33800000 Z=0.10000000
      -3: X=0.88000000 Y=0.16200000 Z=0.10000000
      -3: X=0.38000000 Y=0.33800000 Z=0.90000000
      -3: X=0.12000000 Y=0.66200000 Z=0.40000000
      -3: X=0.10000000 Y=0.12000000 Z=0.33800000
      -3: X=0.10000000 Y=0.88000000 Z=0.16200000
      -3: X=0.90000000 Y=0.38000000 Z=0.33800000
      -3: X=0.40000000 Y=0.12000000 Z=0.66200000
      -3: X=0.33800000 Y=0.10000000 Z=0.12000000
      -3: X=0.16200000 Y=0.10000000 Z=0.88000000
      -3: X=0.33800000 Y=0.90000000 Z=0.38000000
      -3: X=0.66200000 Y=0.40000000 Z=0.12000000
O          NPT=  381  R0=0.00005000 RMT=    1.5000   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
 0 0-1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
       2
 0-1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
       3
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
       4
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
       5
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       6
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.5000000
       7
 1 0 0 0.0000000
 0 1 0 0.5000000
 0 0-1 0.0000000
       8
 0-1 0 0.0000000
 0 0-1 0.5000000
 1 0 0 0.0000000
       9
 0-1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.5000000
      10
 0 0-1 0.5000000
 1 0 0 0.0000000
 0-1 0 0.0000000
      11
 0 0-1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.5000000
      12
 1 0 0 0.5000000
 0-1 0 0.0000000
 0 0 1 0.0000000
      13
-1 0 0 0.5000000
 0 1 0 0.0000000
 0 0-1 0.0000000
      14
 0 0 1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.5000000
      15
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.5000000
      16
 0 1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.5000000
      17
 0 1 0 0.5000000
 0 0-1 0.0000000
 1 0 0 0.0000000
      18
-1 0 0 0.0000000
 0-1 0 0.5000000
 0 0 1 0.0000000
      19
 0 0-1 0.0000000
-1 0 0 0.5000000
 0 1 0 0.0000000
      20
 0-1 0 0.5000000
 0 0 1 0.0000000
-1 0 0 0.0000000
      21
 0 0 1 0.0000000
 1 0 0 0.5000000
 0-1 0 0.0000000
      22
 0 0 1 0.5000000
-1 0 0 0.0000000
 0 1 0 0.0000000
      23
 0 1 0 0.0000000
 0 0 1 0.5000000
-1 0 0 0.0000000
      24

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