TITLE Molecular SF6
POTENTIALS
* ipot z tag
0 16 S absorbing atom must be unique pot 0
1 9 F
ATOMS
* x y z ipot
0 0 0 0 S absorber
1.56 0 0 1 6 F backscatters
0 1.56 0 1
0 0 1.56 1
-1.56 0 0 1
0 -1.56 0 1
0 0 -1.56 1
TITLE Cu crystal, 4 shells
DEBYE 190 315 Cu at 190K, Debye temp 315K (Ashcroft & Mermin)
* Cu is fcc, lattice parameter a=3.61 (Kittel)
POTENTIALS
0 29 Cu0
1 29 Cu
ATOMS
.0000 .0000 .0000 0 shell 0 .0000
-1.8050 -1.8050 .0000 1 shell 1 2.5527
-1.8050 1.8050 .0000 1
1.8050 -1.8050 .0000 1
1.8050 1.8050 .0000 1
-1.8050 .0000 -1.8050 1
-1.8050 .0000 1.8050 1
1.8050 .0000 -1.8050 1
1.8050 .0000 1.8050 1
.0000 -1.8050 -1.8050 1
.0000 -1.8050 1.8050 1
.0000 1.8050 -1.8050 1
.0000 1.8050 1.8050 1
-3.6100 .0000 .0000 1 shell 2 3.6100
3.6100 .0000 .0000 1
.0000 -3.6100 .0000 1
.0000 3.6100 .0000 1
.0000 .0000 -3.6100 1
.0000 .0000 3.6100 1
-3.6100 -1.8050 -1.8050 1 shell 3 4.4213
-3.6100 -1.8050 1.8050 1
-3.6100 1.8050 -1.8050 1
-3.6100 1.8050 1.8050 1
3.6100 -1.8050 -1.8050 1
3.6100 -1.8050 1.8050 1
3.6100 1.8050 -1.8050 1
3.6100 1.8050 1.8050 1
-1.8050 -3.6100 -1.8050 1
-1.8050 -3.6100 1.8050 1
-1.8050 3.6100 -1.8050 1
-1.8050 3.6100 1.8050 1
1.8050 -3.6100 -1.8050 1
1.8050 -3.6100 1.8050 1
1.8050 3.6100 -1.8050 1
1.8050 3.6100 1.8050 1
-1.8050 -1.8050 -3.6100 1
-1.8050 -1.8050 3.6100 1
-1.8050 1.8050 -3.6100 1
-1.8050 1.8050 3.6100 1
1.8050 -1.8050 -3.6100 1
1.8050 -1.8050 3.6100 1
1.8050 1.8050 -3.6100 1
1.8050 1.8050 3.6100 1
-3.6100 -3.6100 .0000 1 shell 4 5.1053
-3.6100 3.6100 .0000 1
3.6100 -3.6100 .0000 1
3.6100 3.6100 .0000 1
-3.6100 .0000 -3.6100 1
-3.6100 .0000 3.6100 1
3.6100 .0000 -3.6100 1
3.6100 .0000 3.6100 1
.0000 -3.6100 -3.6100 1
.0000 -3.6100 3.6100 1
.0000 3.6100 -3.6100 1
.0000 3.6100 3.6100 1
TITLE YBCO: Y BA2 CU3 O7 Cu2, core hole
CONTROL 1 1 1 1
PRINT 0 2 0 0
RMAX 4.5
XANES
POTENTIALS
* ipot z tag
0 29 Cu2
1 8 O
2 39 Y
3 29 Cu1
4 56 Ba
ATOMS
0.0000 0.0000 0.0000 0 CU2 0.0000
1.9115 0.0000 0.2453 1 O 1.9272
-1.9115 0.0000 0.2453 1 O 1.9272
0.0000 1.9430 0.2687 1 O 1.9615
0.0000 -1.9430 0.2687 1 O 1.9615
0.0000 0.0000 -2.3128 1 O 2.3128
1.9115 -1.9430 1.6821 2 Y 3.2029
-1.9115 1.9430 1.6821 2 Y 3.2029
-1.9115 -1.9430 1.6821 2 Y 3.2029
1.9115 1.9430 1.6821 2 Y 3.2029
0.0000 0.0000 3.3641 3 CU1 3.3641
1.9115 -1.9430 -2.0091 4 BA 3.3861
-1.9115 1.9430 -2.0091 4 BA 3.3861
-1.9115 -1.9430 -2.0091 4 BA 3.3861
1.9115 1.9430 -2.0091 4 BA 3.3861
0.0000 1.9430 3.0955 1 O 3.6547
0.0000 -1.9430 3.0955 1 O 3.6547
-1.9115 0.0000 3.1188 1 O 3.6580
1.9115 0.0000 3.1188 1 O 3.6580
3.8230 0.0000 0.0000 3 CU1 3.8230
-3.8230 0.0000 0.0000 3 CU1 3.8230
0.0000 3.8860 0.0000 3 CU1 3.8860
0.0000 -3.8860 0.0000 3 CU1 3.8860
0.0000 0.0000 -4.1584 3 CU1 4.1584
-3.8230 -1.9430 0.2687 1 O 4.2968
3.8230 1.9430 0.2687 1 O 4.2968
3.8230 -1.9430 0.2687 1 O 4.2968
-3.8230 1.9430 0.2687 1 O 4.2968
1.9115 3.8860 0.2453 1 O 4.3376
1.9115 -3.8860 0.2453 1 O 4.3376
-1.9115 3.8860 0.2453 1 O 4.3376
-1.9115 -3.8860 0.2453 1 O 4.3376