P LATTICE,NONEQUIV.ATOMS 3 136 P42/mnm MODE OF CALC=RELA unit=bohr 13.834685 13.834685 7.772444 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=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15100000 Y=0.59900000 Z=0.00000000 MULT= 8 ISPLIT=15 -2: X=0.84900000 Y=0.40100000 Z=0.00000000 -2: X=0.90100000 Y=0.65100000 Z=0.50000000 -2: X=0.09900000 Y=0.34900000 Z=0.50000000 -2: X=0.34900000 Y=0.09900000 Z=0.50000000 -2: X=0.65100000 Y=0.90100000 Z=0.50000000 -2: X=0.40100000 Y=0.84900000 Z=0.00000000 -2: X=0.59900000 Y=0.15100000 Z=0.00000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28900000 Y=0.28900000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.71100000 Y=0.71100000 Z=0.00000000 -3: X=0.21100000 Y=0.78900000 Z=0.50000000 -3: X=0.78900000 Y=0.21100000 Z=0.50000000 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