xcrysden-data 1.5.60-1 / usr / share / xcrysden / examples / WIEN_struct_files / mos2.struct

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/usr/share/xcrysden/examples/WIEN_struct_files/mos2.struct is in xcrysden-data 1.5.60-1.

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The actual contents of the file can be viewed below. 

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 MoS2                                                                          
H   LATTICE,NONEQUIV. ATOMS  2                                                 
MODE OF CALC=RELA                                                              
  5.970000  5.970000 23.230000  0.000000 90.000000120.000000                   
ATOM= -1: X= .33333330 Y= .66666660 Z= .25000000
          MULT= 2          ISPLIT= 4
      -1: X= .66666660 Y= .33333330 Z= .75000000
Mo         NPT=  381  R0=0.00010000 RMT=    2.2000   Z: 42.0                   
LOCAL ROT MATRIX:    1.0000000  .0000000  .0000000
                      .0000000 1.0000000  .0000000
                      .0000000  .0000000 1.0000000
ATOM= -2: X= .33333330 Y= .66666660 Z= .62100000
          MULT= 4          ISPLIT= 1
      -2: X= .33333330 Y= .66666660 Z= .87900000
      -2: X= .66666660 Y= .33333330 Z= .37900000
      -2: X= .66666660 Y= .33333330 Z= .12100000
S          NPT=  381  R0=0.00010000 RMT=    2.2000   Z: 16.0                   
LOCAL ROT MATRIX:    1.0000000  .0000000  .0000000
                      .0000000 1.0000000  .0000000
                      .0000000  .0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
 1 0 0  .0000000
 0 1 0  .0000000
 0 0 1  .0000000
       1
-1 0 0  .0000000
 0-1 0  .0000000
 0 0 1  .5000000
       2
 1 0 0  .0000000
 0 1 0  .0000000
 0 0-1  .5000000
       3
-1 0 0  .0000000
 0-1 0  .0000000
 0 0-1  .0000000
       4
 0-1 0  .0000000
 1-1 0  .0000000
 0 0 1  .0000000
       5
 0 1 0  .0000000
-1 1 0  .0000000
 0 0 1  .5000000
       6
 0-1 0  .0000000
 1-1 0  .0000000
 0 0-1  .5000000
       7
 0 1 0  .0000000
-1 1 0  .0000000
 0 0-1  .0000000
       8
-1 1 0  .0000000
-1 0 0  .0000000
 0 0 1  .0000000
       9
 1-1 0  .0000000
 1 0 0  .0000000
 0 0 1  .5000000
      10
-1 1 0  .0000000
-1 0 0  .0000000
 0 0-1  .5000000
      11
 1-1 0  .0000000
 1 0 0  .0000000
 0 0-1  .0000000
      12
 0 1 0  .0000000
 1 0 0  .0000000
 0 0 1  .5000000
      13
 0-1 0  .0000000
-1 0 0  .0000000
 0 0 1  .0000000
      14
 0 1 0  .0000000
 1 0 0  .0000000
 0 0-1  .0000000
      15
 0-1 0  .0000000
-1 0 0  .0000000
 0 0-1  .5000000
      16
-1 0 0  .0000000
-1 1 0  .0000000
 0 0 1  .5000000
      17
 1 0 0  .0000000
 1-1 0  .0000000
 0 0 1  .0000000
      18
-1 0 0  .0000000
-1 1 0  .0000000
 0 0-1  .0000000
      19
 1 0 0  .0000000
 1-1 0  .0000000
 0 0-1  .5000000
      20
 1-1 0  .0000000
 0-1 0  .0000000
 0 0 1  .5000000
      21
-1 1 0  .0000000
 0 1 0  .0000000
 0 0 1  .0000000
      22
 1-1 0  .0000000
 0-1 0  .0000000
 0 0-1  .0000000
      23
-1 1 0  .0000000
 0 1 0  .0000000
 0 0-1  .5000000
      24

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