&GLOBAL
  PROJECT c_31_MgAgAs
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      METHOD PM6
      &SE
      &END SE
    &END QS
    &SCF
      MAX_SCF 0
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      #C1_b    & F(-4)3m (#216) & cF12 & MgAgAs (Half Heusler) / AlLiSi (previous version had As and Ag switched)
      A .00000000 3.10500000 3.10500000
      B 3.10500000 .00000000 3.10500000
      C 3.10500000 3.10500000 .00000000
    &END CELL
    &COORD
      SCALED
      Mg   .00000000   .00000000   .00000000      .00000000   .00000000   .00000000
      Ag   .50000000   .50000000   .50000000     3.10500000  3.10500000  3.10500000
      As   .25000000   .25000000   .25000000     1.55250000  1.55250000  1.55250000
    &END COORD
    &PRINT
      &SYMMETRY
        CHECK_SYMMETRY <4>3m
      &END SYMMETRY
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
