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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: " New?? Courier><FONT color=#000000>Thanks very much</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: " New?? Courier><FONT color=#000000></FONT></SPAN> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: " New?? Courier><FONT color=#000000>case.struct</FONT></SPAN></P><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: " New?? Courier><FONT color=#000000><FONT size=2>
Title <BR>
B LATTICE,NONEQUIV.ATOMS: 3122_I-42d <BR>
MODE OF CALC=RELA unit=ang <BR>
12.198859 12.198859 24.105797 90.000000 90.000000 90.000000 <BR>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<BR>
MULT= 2 ISPLIT=-2<BR>
-1: X=0.00000000 Y=0.50000000 Z=0.25000000<BR>
Zn NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 30.0 <BR>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>
0.0000000 1.0000000 0.0000000<BR>
0.0000000 0.0000000 1.0000000<BR>
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000<BR>
MULT= 2 ISPLIT=-2<BR>
-2: X=0.50000000 Y=0.00000000 Z=0.25000000<BR>
Hg NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 80.0 <BR>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>
0.0000000 1.0000000 0.0000000<BR>
0.0000000 0.0000000 1.0000000<BR>
ATOM -3: X=0.22660000 Y=0.25000000 Z=0.12500000<BR>
MULT= 4 ISPLIT= 8<BR>
-3: X=0.25000000 Y=0.77340000 Z=0.87500000<BR>
-3: X=0.77340000 Y=0.75000000 Z=0.12500000<BR>
-3: X=0.75000000 Y=0.22660000 Z=0.87500000<BR>
Te NPT= 781 R0=0.00001000 RMT= 2.2300 Z: 52.0 <BR>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<BR>
1.0000000 0.0000000 0.0000000<BR>
0.0000000 1.0000000 0.0000000<BR>
8 NUMBER OF SYMMETRY OPERATIONS<BR>
0-1 0 0.0000000<BR>
1 0 0 0.0000000<BR>
0 0-1 0.0000000<BR>
1<BR>
0 1 0 0.0000000<BR>
-1 0 0 0.0000000<BR>
0 0-1 0.0000000<BR>
2<BR>
-1 0 0 0.0000000<BR>
0-1 0 0.0000000<BR>
0 0 1 0.0000000<BR>
3<BR>
1 0 0 0.0000000<BR>
0 1 0 0.0000000<BR>
0 0 1 0.0000000<BR>
4<BR>
-1 0 0 0.0000000<BR>
0 1 0 0.5000000<BR>
0 0-1 0.2500000<BR>
5<BR>
1 0 0 0.0000000<BR>
0-1 0 0.5000000<BR>
0 0-1 0.2500000<BR>
6<BR>
0 1 0 0.0000000<BR>
1 0 0 0.5000000<BR>
0 0 1 0.2500000<BR>
7<BR>
0-1 0 0.0000000<BR>
-1 0 0 0.5000000<BR>
0 0 1 0.2500000<BR>
8<BR>
<DIV></FONT><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></FONT><FONT size=2></FONT> case.in1</DIV>
<DIV><FONT size=2><FONT size=2>
WFFIL (WFPRI, SUPWF)<BR>
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<BR>
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR>
2 0.30 0.010 CONT 1<BR>
0 0.30 0.000 CONT 1<BR>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR>
1 0.30 0.000 CONT 1<BR>
1 -4.23 0.005 STOP 1<BR>
2 0.30 0.010 CONT 1<BR>
0 0.30 0.000 CONT 1<BR>
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR>
2 -2.70 0.010 CONT 1<BR>
2 0.30 0.000 CONT 1<BR>
0 -0.84 0.010 CONT 1<BR>
0 0.30 0.000 CONT 1<BR>
1 0.30 0.000 CONT 1<BR>
K-VECTORS FROM UNIT:4 -7.0 2.5 emin/emax window<BR></FONT></FONT></DIV><br /><hr />Lancez des recherches en toute sécurité depuis n'importe quelle page Web. Téléchargez GRATUITEMENT Windows Live Toolbar aujourd'hui ! <a href='http://toolbar.live.com' target='_new'>Essayez-le maintenant !</a></body>
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