[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
More information about the Wien
mailing list