[Wien] mixed occupancy

Julia Messel jmessel at uni-muenster.de
Thu Mar 13 13:09:21 CET 2008


Dear wien users,

is it possible to consider for s.o.f.'s < 1 and mixed occupancy in struct
file? I create a struct-file out of a cif-file, which contains the position
x=0.32445 y=0.25 z=0.49864 shared by 0.728 Cu1 and 0.272 Sn1, but wien2k does
not accept this.

Thanking you in anticipation,

Julia


                                                                SOF
  Cu1 Cu Uani 0.32445(10) 0.25        0.49864(12) 0.0156(4)  4  0.728(12)
  Sn1 Sn Uani 0.3245      0.25        0.4986      0.0156(4)  4  0.272(12)
  Sn2 Sn Uani 0.67730(12) 0.21643(12) 0.40562(14) 0.0370(6)  8  0.5
  P1  P  Uani 0.1799(3)   0.25        0.3511(3)   0.0199(10) 4  1
  P2  P  Uani 0.4699(3)   0.25        0.3449(3)   0.0168(10) 4  1
  P3  P  Uani 0.07948(16) 0.0796(2)   0.4183(2)   0.0148(6)  8  1
  P4  P  Uani 0.43279(16) 0.0835(2)   0.2108(2)   0.0142(7)  8  1
  P5  P  Uani 0.31577(17) 0.0781(2)   0.8318(2)   0.0160(6)  8  1
  P6  P  Uani 0.35655(16) 0.0532(2)   0.6295(2)   0.0202(7)  8  1
  P7  P  Uani 0.03056(16) 0.0780(2)   0.8522(2)   0.0144(6)  8  1
  P8  P  Uani 0.4126(2)   0.25        0.9038(3)   0.0145(10) 4  1
  P9  P  Uani 0.0583(2)   0.25        0.7201(3)   0.0150(10) 4  1


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