B LATTICE,NONEQUIV.ATOMS 4 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.483315 7.483315 32.956824 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.62500000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.11900000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.88100000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000