P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 13.851504 13.851504 7.370688 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 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18100000 Y=0.68100000 Z=0.50000000 MULT= 4 ISPLIT=15 -2: X=0.81900000 Y=0.31900000 Z=0.50000000 -2: X=0.31900000 Y=0.18100000 Z=0.50000000 -2: X=0.68100000 Y=0.81900000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.61100000 Y=0.11100000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.38900000 Y=0.88900000 Z=0.00000000 -3: X=0.88900000 Y=0.61100000 Z=0.00000000 -3: X=0.11100000 Y=0.38900000 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