[xcrysden] viewing problem of slab

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Jan 11 10:44:49 CET 2008


It works without problem on my system (xcrysden1.4.1)

swati chaudhury schrieb:
> 
> Dear all users,
> I have used xcrysden almost two years. I never face such kind of 
> problem.I have generated (2 2 1) supercell of Al2O3 with vaccum slab 20 
> bohr in Z-direction.When I go to the Al2O3_super.struct through 
> xcrysden,no oxygen atoms can be seen in the picture.In addition number 
> of Al atom is also less.I can't identify what is wrong with the 
> structure file in xcrysden? Please point out the problem and suggest the 
> solution.The structure file has been attached with this letter.
> Please help me.
> Thanks in advance.
> Swati.
> 
> 
> ------------------------------------------------------------------------
> 
> A4                                                                              
> H   LATTICE,NONEQUIV. ATOMS120     
> MODE OF CALC=RELA unit=ang 
>  18.000026 18.000026 44.572497 90.000000 90.000000120.000000
> ATOM   1: X=0.33333334 Y=0.16666666 Z=0.10212883
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.83333334 Y=0.16666666 Z=0.10212883
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   3: X=0.33333334 Y=0.66666666 Z=0.10212883
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   4: X=0.83333334 Y=0.66666666 Z=0.10212883
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   5: X=0.00000000 Y=0.00000000 Z=0.46965737
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   6: X=0.50000000 Y=0.00000000 Z=0.46965737
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   7: X=0.00000000 Y=0.50000000 Z=0.46965737
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   8: X=0.50000000 Y=0.50000000 Z=0.46965737
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   9: X=0.16666666 Y=0.33333334 Z=0.28589310
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  10: X=0.66666666 Y=0.33333334 Z=0.28589310
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  11: X=0.16666666 Y=0.83333334 Z=0.28589310
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  12: X=0.66666666 Y=0.83333334 Z=0.28589310
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  13: X=0.16666666 Y=0.33333334 Z=0.17351758
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  14: X=0.66666666 Y=0.33333334 Z=0.17351758
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  15: X=0.16666666 Y=0.83333334 Z=0.17351758
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  16: X=0.66666666 Y=0.83333334 Z=0.17351758
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  17: X=0.33333334 Y=0.16666666 Z=0.54104611
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  18: X=0.83333334 Y=0.16666666 Z=0.54104611
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  19: X=0.33333334 Y=0.66666666 Z=0.54104611
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  20: X=0.83333334 Y=0.66666666 Z=0.54104611
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  21: X=0.00000000 Y=0.00000000 Z=0.35728184
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  22: X=0.50000000 Y=0.00000000 Z=0.35728184
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  23: X=0.00000000 Y=0.50000000 Z=0.35728184
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  24: X=0.50000000 Y=0.50000000 Z=0.35728184
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  25: X=0.16666666 Y=0.33333334 Z=0.44916398
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  26: X=0.66666666 Y=0.33333334 Z=0.44916398
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  27: X=0.16666666 Y=0.83333334 Z=0.44916398
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  28: X=0.66666666 Y=0.83333334 Z=0.44916398
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  29: X=0.33333334 Y=0.16666666 Z=0.26539971
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  30: X=0.83333334 Y=0.16666666 Z=0.26539971
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  31: X=0.33333334 Y=0.66666666 Z=0.26539971
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  32: X=0.83333334 Y=0.66666666 Z=0.26539971
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  33: X=0.00000000 Y=0.00000000 Z=0.08163544
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  34: X=0.50000000 Y=0.00000000 Z=0.08163544
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  35: X=0.00000000 Y=0.50000000 Z=0.08163544
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  36: X=0.50000000 Y=0.50000000 Z=0.08163544
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  37: X=0.33333334 Y=0.16666666 Z=0.37777523
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  38: X=0.83333334 Y=0.16666666 Z=0.37777523
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  39: X=0.33333334 Y=0.66666666 Z=0.37777523
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  40: X=0.83333334 Y=0.66666666 Z=0.37777523
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  41: X=0.00000000 Y=0.00000000 Z=0.19401096
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  42: X=0.50000000 Y=0.00000000 Z=0.19401096
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  43: X=0.00000000 Y=0.50000000 Z=0.19401096
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  44: X=0.50000000 Y=0.50000000 Z=0.19401096
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  45: X=0.16666666 Y=0.33333334 Z=0.01024670
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  46: X=0.66666666 Y=0.33333334 Z=0.01024670
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  47: X=0.16666666 Y=0.83333334 Z=0.01024670
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  48: X=0.66666666 Y=0.83333334 Z=0.01024670
>           MULT= 1          ISPLIT= 8
> Al         NPT=  781  R0=0.00010000 RMT=    1.6600   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  49: X=0.16666666 Y=0.48645834 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  50: X=0.66666666 Y=0.48645834 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  51: X=0.16666666 Y=0.98645834 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  52: X=0.66666666 Y=0.98645834 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  53: X=0.33333334 Y=0.31979167 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  54: X=0.83333334 Y=0.31979167 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  55: X=0.33333334 Y=0.81979167 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  56: X=0.83333334 Y=0.81979167 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  57: X=0.00000000 Y=0.15312500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  58: X=0.50000000 Y=0.15312500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  59: X=0.00000000 Y=0.65312500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  60: X=0.50000000 Y=0.65312500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  61: X=0.01354166 Y=0.18020833 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  62: X=0.51354166 Y=0.18020833 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  63: X=0.01354166 Y=0.68020833 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  64: X=0.51354166 Y=0.68020833 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  65: X=0.18020833 Y=0.01354166 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  66: X=0.68020833 Y=0.01354166 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  67: X=0.18020833 Y=0.51354166 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  68: X=0.68020833 Y=0.51354166 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  69: X=0.34687500 Y=0.34687500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  70: X=0.84687500 Y=0.34687500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  71: X=0.34687500 Y=0.84687500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  72: X=0.84687500 Y=0.84687500 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  73: X=0.31979167 Y=0.33333334 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  74: X=0.81979167 Y=0.33333334 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  75: X=0.31979167 Y=0.83333334 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  76: X=0.81979167 Y=0.83333334 Z=0.22970534
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  77: X=0.48645834 Y=0.16666666 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  78: X=0.98645834 Y=0.16666666 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  79: X=0.48645834 Y=0.66666666 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  80: X=0.98645834 Y=0.66666666 Z=0.04594107
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  81: X=0.15312500 Y=0.00000000 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  82: X=0.65312500 Y=0.00000000 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  83: X=0.15312500 Y=0.50000000 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  84: X=0.65312500 Y=0.50000000 Z=0.41346961
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  85: X=0.33333334 Y=0.01354166 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  86: X=0.83333334 Y=0.01354166 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  87: X=0.33333334 Y=0.51354166 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  88: X=0.83333334 Y=0.51354166 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  89: X=0.15312500 Y=0.15312500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  90: X=0.65312500 Y=0.15312500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  91: X=0.15312500 Y=0.65312500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  92: X=0.65312500 Y=0.65312500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  93: X=0.31979167 Y=0.48645834 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  94: X=0.81979167 Y=0.48645834 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  95: X=0.31979167 Y=0.98645834 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  96: X=0.81979167 Y=0.98645834 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  97: X=0.00000000 Y=0.34687500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  98: X=0.50000000 Y=0.34687500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  99: X=0.00000000 Y=0.84687500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 100: X=0.50000000 Y=0.84687500 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 101: X=0.16666666 Y=0.18020833 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 102: X=0.66666666 Y=0.18020833 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 103: X=0.16666666 Y=0.68020833 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 104: X=0.66666666 Y=0.68020833 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 105: X=0.48645834 Y=0.31979167 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 106: X=0.98645834 Y=0.31979167 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 107: X=0.48645834 Y=0.81979167 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 108: X=0.98645834 Y=0.81979167 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 109: X=0.18020833 Y=0.16666666 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 110: X=0.68020833 Y=0.16666666 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 111: X=0.18020833 Y=0.66666666 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 112: X=0.68020833 Y=0.66666666 Z=0.32158747
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 113: X=0.34687500 Y=0.00000000 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 114: X=0.84687500 Y=0.00000000 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 115: X=0.34687500 Y=0.50000000 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 116: X=0.84687500 Y=0.50000000 Z=0.13782320
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 117: X=0.01354166 Y=0.33333334 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 118: X=0.51354166 Y=0.33333334 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 119: X=0.01354166 Y=0.83333334 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM 120: X=0.51354166 Y=0.83333334 Z=0.50535174
>           MULT= 1          ISPLIT= 8
> O          NPT=  781  R0=0.00010000 RMT=    1.6600   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    0      NUMBER OF SYMMETRY OPERATIONS
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------


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