xcrysden-data 1.5.53-1 / usr / share / xcrysden / examples / WIEN_struct_files / cab6.struct

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/usr/share/xcrysden/examples/WIEN_struct_files/cab6.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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CaB6                                                                     
P   LATTICE,NONEQUIV. ATOMS  2
MODE OF CALC=RELA
  7.847090  7.847090  7.847090 90.000000 90.000000 90.000000
Atom   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
CaLCIUM    NPT=  381  R0=0.00050000 RMT=    1.9000   Z: 20.0
                    1.000000000.000000000.00000000
                    0.000000001.000000000.00000000
                    0.000000000.000000001.00000000
Atom  -2: X=0.50000000 Y=0.50000000 Z=0.20207630
          MULT= 6          ISPLIT= 1
Atom  -2: X=0.50000000 Y=0.50000000 Z=0.79792370
Atom  -2: X=0.20207630 Y=0.50000000 Z=0.50000000
Atom  -2: X=0.79792370 Y=0.50000000 Z=0.50000000
Atom  -2: X=0.50000000 Y=0.20207630 Z=0.50000000
Atom  -2: X=0.50000000 Y=0.79792370 Z=0.50000000
B ORON     NPT=  381  R0=0.00050000 RMT=    1.5000   Z:  5.0
                    1.000000000.000000000.00000000
                    0.000000001.000000000.00000000
                    0.000000000.000000001.00000000
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