YBCO High-Tc superconductor

 

TITLE  YBCO: Y Ba2 Cu3 O7      Cu2 core hole

CONTROL  1  1  1  1  1  1
PRINT    0  0  0  0  0  0

RPATH   4.5

POTENTIALS
*    ipot  z  tag
      0   29  Cu2
      1    8  O
      2   39  Y
      3   29  Cu1
      4   56  Ba

ATOMS
atoms list is generated by atoms.inp file
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title YBCO: Y Ba2 Cu3 O7  (1-2-3 structure)
space P M M M
rmax=5.2         a=3.823  b=3.886  c=11.681
core = Cu1
atom
! At.type  x     y     z       tag
  Y       0.5   0.5   0.5
  Ba      0.5   0.5   0.184
  Cu      0     0     0        Cu1
  Cu      0     0     0.356    Cu2
  O       0     0.5   0        O1
  O       0     0     0.158    O2
  O       0     0.5   0.379    O3
  O       0.5   0     0.377    O4
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