#************************************************************************************
#*                   Generated by cif2cell 2.1.0 2025-03-02 7:24                    *
#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
#*                                                                                  *
#*                              Data obtained from COD                              *
#*                                    None   ()                                     *
#*             Failed to get author information, No journal information             *
#************************************************************************************

&control
  calculation = 'scf'
  restart_mode = 'from_scratch'
  prefix = 'qa'
  outdir = 'out_qa'
  pseudo_dir = './'
/
&SYSTEM
  ibrav = 0
  !A =    9.54544
  nat = 40
  ntyp = 3
  ecutwfc = 80
  ecutrho = 640
  occupations = 'smearing'
  smearing = 'mp'
  degauss = 0.02
/
&electrons
  electron_maxstep = 500
  conv_thr =  1.0d-10
/
K_POINTS [automatic}
10 10 10 0 0 0

CELL_PARAMETERS {angstrom}
  9.545444000000000   0.000000000000000   0.000000000000000 
  7.934869296391023   5.142006015095668   0.000000000000000 
  8.759877618229710   2.573767687027080   2.692010899283748 
ATOMIC_SPECIES
  Ti   47.86700  Ti_PSEUDO
   H    1.00750   H_PSEUDO
  Mg   24.30500  Mg_PSEUDO
ATOMIC_POSITIONS {crystal}
Ti   0.151145000000000   0.885745000000000   0.581981000000000 
Ti   0.038324000000000   0.235588000000000   0.104689000000000 
Mg   0.530107000000000   0.742125000000000   0.109986000000000 
Mg   0.642005000000000   0.374262000000000   0.599288000000000 
Mg   0.254915000000000   0.486011000000000   0.102001000000000 
Mg   0.751479000000000   0.984438000000000   0.118909000000000 
 H   0.169215000000000   0.917192000000000   0.161393000000000 
 H   0.154623000000000   0.370053000000000   0.478029000000000 
 H   0.726805000000000   0.948555000000000   0.580353000000000 
 H   0.877102000000000   0.094741000000000   0.096782000000000 
 H   0.597135000000000   0.882234000000000   0.137665000000000 
 H   0.578037000000000   0.295816000000000   0.098370000000000 
 H   0.019508000000000   0.791538000000000   0.530377000000000 
 H   0.606849000000000   0.622637000000000   0.767789000000000 
 H   0.389171000000000   0.120047000000000   0.618655000000000 
 H   0.767557000000000   0.505675000000000   0.565328000000000 
 H   0.482061000000000   0.202035000000000   0.391799000000000 
 H   0.435019000000000   0.693371000000000   0.603081000000000 
 H   0.527548000000000   0.814936000000000   0.656428000000000 
 H   0.062154000000000   0.546232000000000   0.392203000000000 
 H   0.845903000000000   0.557947000000000   0.094452000000000 
 H   0.941795000000000   0.520459000000000   0.694469000000000 
 H   0.474181000000000   0.225499000000000   0.677340000000000 
 H   0.148727000000000   0.321973000000000   0.158229000000000 
 H   0.372766000000000   0.570580000000000   0.229082000000000 
 H   0.751880000000000   0.449502000000000   0.064483000000000 
 H   0.319453000000000   0.562372000000000   0.616552000000000 
 H   0.449789000000000   0.170247000000000   0.116628000000000 
 H   0.444817000000000   0.743823000000000   0.968291000000000 
 H   0.847613000000000   0.670755000000000   0.611197000000000 
 H   0.206992000000000   0.429231000000000   0.623909000000000 
 H   0.950299000000000   0.687278000000000   0.085048000000000 
 H   0.118125000000000   0.108192000000000   0.984741000000000 
 H   0.212079000000000   0.972234000000000   0.646823000000000 
 H   0.946548000000000   0.165682000000000   0.623375000000000 
 H   0.839056000000000   0.053437000000000   0.604359000000000 
 H   0.325528000000000   0.053585000000000   0.118568000000000 
 H   0.027825000000000   0.976842000000000   0.036998000000000 
 H   0.692916000000000   0.204688000000000   0.338593000000000 
 H   0.211315000000000   0.958414000000000   0.754936000000000 
