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11. SF6 Molecule


TITLE Molecular SF6

POTENTIALS
*    ipot    z   tag
       0    16   S        absorbing atom must be unique pot 0
       1     9   F
RMULTIPLIER 1.56
ATOMS
*  x      y      z     ipot
   0      0      0       0          S absorber
   1      0      0       1          6 F backscatters
   0      1      0       1
   0      0      1       1
  -1      0      0       1
   0     -1      0       1
   0      0     -1       1

11.1 Cu fcc metal, 4 shells


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

11.2 YBCO High-Tc superconductor


TITLE  YBCO: Y BA2 CU3 O7      Cu2, core hole

RMAX   4.5

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


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