(略) crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) (略) Begin final coordinates new unit-cell volume = 265.50864 a.u.^3 ( 39.34432 Ang^3 ) CELL_PARAMETERS (alat= 10.00000000) -0.510132378 0.000000000 0.510132378 -0.000000000 0.510132378 0.510132378 -0.510132378 0.510132378 -0.000000000 ATOMIC_POSITIONS (alat) Si 0.000000000 0.000000000 0.000000000 0 0 0 Si 0.255066189 0.255066189 0.255066189 End final coordinates (略)