# 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 rnd-*.scf.in
CALCULATOR qe ! the code the structures were written for (none = not set)
KIND RANDOM ! every atom displaced by DISTANCE in a random direction
SEED 260630
PLUSMINUS ! the second half of the snapshots are the negatives of the first
NDISP 4 ! number of snapshots
DISPLACEMENTS
# id  file, then one line per supercell atom: atom, displacement (Cartesian, bohr)
  1     rnd-001.scf.in
         1      0.00342831522148     0.01935475810595    -0.00369323616933
         2      0.00610541249709     0.00868071070950    -0.01695196743208
         3     -0.01976407275910    -0.00111437884582    -0.00285299627776
         4      0.00477142496191     0.00831371808774     0.01755322179517
         5     -0.00238979406382    -0.01801506299217     0.00835143039967
         6     -0.01878807416381     0.00279725367144     0.00625968378697
         7     -0.00166847513134    -0.01991802142267    -0.00069900882840
         8     -0.00729912104119     0.00044421801848    -0.01861519546978
         9      0.01812100733739     0.00621368825034     0.00574623106096
        10     -0.00626210412972     0.01873649405818    -0.00311926951008
        11      0.00738967335115    -0.01654303931014    -0.00846880027788
        12     -0.00405559943019     0.01129579171584     0.01599866253080
        13      0.00856082472220     0.00157054634918    -0.01800682271365
        14      0.00459901816334     0.01488614207356    -0.01254000821766
        15     -0.01442168757625     0.00543412522378     0.01274696867908
        16     -0.00197004296391    -0.00519840321851     0.01921185922024
  2     rnd-002.scf.in
         1     -0.01379675224816    -0.00696149425462    -0.01269595310112
         2      0.01219672056524     0.00704495691261     0.01419889395527
         3     -0.00454114726233     0.01875664763973    -0.00525034768952
         4      0.00038424759925    -0.01002038907398     0.01730445481916
         5      0.00147793254650    -0.01557492179622    -0.01245943523718
         6     -0.01276661849442    -0.00366057833094    -0.01495371587603
         7      0.01475868834460    -0.00474812456666    -0.01263473115846
         8      0.00797542204886    -0.01834097806114     0.00003415996822
         9      0.01219844710745     0.01140123912941    -0.01100952471638
        10      0.01596030460552     0.01123068705164     0.00437496802812
        11     -0.00683263351636    -0.00957793368240     0.01617338262722
        12     -0.00006016553934     0.00137420833078     0.01995264222030
        13     -0.00105359641996     0.01938262503694    -0.00481703033632
        14      0.01430366649842     0.01377217712554     0.00239421426043
        15      0.01364640675677     0.01453673391743    -0.00156810383668
        16     -0.00889027750254     0.01529013085515    -0.00933674806131
  3     rnd-003.scf.in
         1     -0.00342831522148    -0.01935475810595     0.00369323616933
         2     -0.00610541249709    -0.00868071070950     0.01695196743208
         3      0.01976407275910     0.00111437884582     0.00285299627776
         4     -0.00477142496191    -0.00831371808774    -0.01755322179517
         5      0.00238979406382     0.01801506299217    -0.00835143039967
         6      0.01878807416381    -0.00279725367144    -0.00625968378697
         7      0.00166847513134     0.01991802142267     0.00069900882840
         8      0.00729912104119    -0.00044421801848     0.01861519546978
         9     -0.01812100733739    -0.00621368825034    -0.00574623106096
        10      0.00626210412972    -0.01873649405818     0.00311926951008
        11     -0.00738967335115     0.01654303931014     0.00846880027788
        12      0.00405559943019    -0.01129579171584    -0.01599866253080
        13     -0.00856082472220    -0.00157054634918     0.01800682271365
        14     -0.00459901816334    -0.01488614207356     0.01254000821766
        15      0.01442168757625    -0.00543412522378    -0.01274696867908
        16      0.00197004296391     0.00519840321851    -0.01921185922024
  4     rnd-004.scf.in
         1      0.01379675224816     0.00696149425462     0.01269595310112
         2     -0.01219672056524    -0.00704495691261    -0.01419889395527
         3      0.00454114726233    -0.01875664763973     0.00525034768952
         4     -0.00038424759925     0.01002038907398    -0.01730445481916
         5     -0.00147793254650     0.01557492179622     0.01245943523718
         6      0.01276661849442     0.00366057833094     0.01495371587603
         7     -0.01475868834460     0.00474812456666     0.01263473115846
         8     -0.00797542204886     0.01834097806114    -0.00003415996822
         9     -0.01219844710745    -0.01140123912941     0.01100952471638
        10     -0.01596030460552    -0.01123068705164    -0.00437496802812
        11      0.00683263351636     0.00957793368240    -0.01617338262722
        12      0.00006016553934    -0.00137420833078    -0.01995264222030
        13      0.00105359641996    -0.01938262503694     0.00481703033632
        14     -0.01430366649842    -0.01377217712554    -0.00239421426043
        15     -0.01364640675677    -0.01453673391743     0.00156810383668
        16      0.00889027750254    -0.01529013085515     0.00933674806131
ENDDISPLACEMENTS
