# critic2 VIBRATIONS displacement dataset
# the forces of these displaced structures are read back with VIBRATIONS READ_FORCES
VERSION 1
STRUCTURE ! the cell the displacements were generated from
  LATTICE ! lattice vectors, one per row, in bohr
          0.00000000000000       5.13060645078452       5.13060645078452 
          5.13060645078452       0.00000000000000       5.13060645078452 
          5.13060645078452       5.13060645078452       0.00000000000000 
  NATOMS 2
  ATOM  14       0.00000000000000       0.00000000000000       0.00000000000000 
  ATOM  14       0.25000000000000       0.25000000000000       0.25000000000000 
ENDSTRUCTURE
SUPERCELL ! rows = supercell lattice vectors, in units of the cell vectors
       2    0    0 
       0    2    0 
       0    0    2 
DISTANCE 0.02000000000000       ! displacement length, always in bohr
TEMPLATE si-*.scf.in
CALCULATOR qe ! the code the structures were written for (none = not set)
KIND FINITE_DIFFERENCE ! one atom per structure, along phonopy's directions
NDISP 1
DISPLACEMENTS
# id  atom  --direction (frac)--  file
  1    1      1    0    0     si-001.scf.in
ENDDISPLACEMENTS
