P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 20.140701 11.619926 9.276666 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.85 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22400000 Y=0.25000000 Z=0.51700000 MULT= 4 ISPLIT= 8 -2: X=0.77600000 Y=0.75000000 Z=0.48300000 -2: X=0.72400000 Y=0.25000000 Z=0.98300000 -2: X=0.27600000 Y=0.75000000 Z=0.01700000 In NPT= 781 R0=.000010000 RMT= 2.14 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.41100000 Y=0.25000000 Z=0.07200000 MULT= 4 ISPLIT= 8 -3: X=0.58900000 Y=0.75000000 Z=0.92800000 -3: X=0.91100000 Y=0.25000000 Z=0.42800000 -3: X=0.08900000 Y=0.75000000 Z=0.57200000 Si NPT= 781 R0=.000100000 RMT= 1.42 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.40300000 Y=0.25000000 Z=0.74000000 MULT= 4 ISPLIT= 8 -4: X=0.59700000 Y=0.75000000 Z=0.26000000 -4: X=0.90300000 Y=0.25000000 Z=0.76000000 -4: X=0.09700000 Y=0.75000000 Z=0.24000000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05300000 Y=0.25000000 Z=0.29500000 MULT= 4 ISPLIT= 8 -5: X=0.94700000 Y=0.75000000 Z=0.70500000 -5: X=0.55300000 Y=0.25000000 Z=0.20500000 -5: X=0.44700000 Y=0.75000000 Z=0.79500000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33600000 Y=0.04210000 Z=0.22300000 MULT= 8 ISPLIT= 8 -6: X=0.66400000 Y=0.95790000 Z=0.77700000 -6: X=0.83600000 Y=0.04210000 Z=0.27700000 -6: X=0.16400000 Y=0.95790000 Z=0.72300000 -6: X=0.16400000 Y=0.54210000 Z=0.72300000 -6: X=0.83600000 Y=0.45790000 Z=0.27700000 -6: X=0.66400000 Y=0.54210000 Z=0.77700000 -6: X=0.33600000 Y=0.45790000 Z=0.22300000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000