xcrysden-data 1.5.53-1 / usr / share / xcrysden / examples / WIEN_struct_files / cos2.struct

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/usr/share/xcrysden/examples/WIEN_struct_files/cos2.struct is in xcrysden-data 1.5.53-1.

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The actual contents of the file can be viewed below. 

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CoS2 Pa3  (a=6.107A) Pyrite            
P   LATTICE,NONEQUIV. ATOMS  2
MODE OF CALC=RELA
 10.466300 10.466300 10.466300 90.000000 90.000000 90.000000
Atom  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 2
Atom  -1: X=0.00000000 Y=0.50000000 Z=0.50000000
Atom  -1: X=0.50000000 Y=0.50000000 Z=0.00000000
Atom  -1: X=0.50000000 Y=0.00000000 Z=0.50000000
Co         NPT=  781  R0=0.00050000 RMT=    2.2000   Z: 27.0
                    0.40824800-0.707107000.57735000
                    0.408248000.707107000.57735000
                    -0.816497000.000000000.57735000
Atom  -2: X=0.38988000 Y=0.38988000 Z=0.38988000
          MULT= 8          ISPLIT= 2
Atom  -2: X=0.88988000 Y=0.11012000 Z=0.61012000
Atom  -2: X=0.61012000 Y=0.88988000 Z=0.11012000
Atom  -2: X=0.11012000 Y=0.61012000 Z=0.88988000
Atom  -2: X=0.88988000 Y=0.38988000 Z=0.11012000
Atom  -2: X=0.38988000 Y=0.11012000 Z=0.88988000
Atom  -2: X=0.11012000 Y=0.88988000 Z=0.38988000
Atom  -2: X=0.61012000 Y=0.61012000 Z=0.61012000
S          NPT=  781  R0=0.00050000 RMT=    1.9500   Z: 16.0
                    0.40824800-0.707107000.57735000
                    0.408248000.707107000.57735000
                    -0.816497000.000000000.57735000
  24 SYMMETRY OPERATIONS:
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      24

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