P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.872145 14.872145 8.503768 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 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=0.18000000 Y=0.68000000 Z=0.50000000 MULT= 4 ISPLIT=15 -2: X=0.82000000 Y=0.32000000 Z=0.50000000 -2: X=0.32000000 Y=0.18000000 Z=0.50000000 -2: X=0.68000000 Y=0.82000000 Z=0.50000000 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 -3: X=0.61000000 Y=0.11000000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.39000000 Y=0.89000000 Z=0.00000000 -3: X=0.89000000 Y=0.61000000 Z=0.00000000 -3: X=0.11000000 Y=0.39000000 Z=0.00000000 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