B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 8.152845 8.152845 69.781917 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.79800000 MULT= 4 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.20200000 -1: X=0.00000000 Y=0.75000000 Z=0.04800000 -1: X=0.50000000 Y=0.75000000 Z=0.45200000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.25000000 Z=0.12512000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.87488000 -2: X=0.00000000 Y=0.75000000 Z=0.37512000 -2: X=0.50000000 Y=0.75000000 Z=0.12488000 Mg NPT= 781 R0=.000100000 RMT= 2.00000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.26424000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.75000000 Z=0.73576000 -3: X=0.00000000 Y=0.75000000 Z=0.51424000 -3: X=0.50000000 Y=0.75000000 Z=0.98576000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 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=0.25000000 Z=0.32725000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.75000000 Z=0.67275000 -4: X=0.00000000 Y=0.75000000 Z=0.57725000 -4: X=0.50000000 Y=0.75000000 Z=0.92275000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000