P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 18.765358 10.573396 8.668363 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 Si NPT= 781 R0=.000100000 RMT= 1.52 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 -2: X=0.21000000 Y=0.25000000 Z=0.53380000 MULT= 4 ISPLIT= 8 -2: X=0.79000000 Y=0.75000000 Z=0.46620000 -2: X=0.71000000 Y=0.25000000 Z=0.96620000 -2: X=0.29000000 Y=0.75000000 Z=0.03380000 Si NPT= 781 R0=.000100000 RMT= 1.52 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 -3: X=0.40820000 Y=0.25000000 Z=0.06020000 MULT= 4 ISPLIT= 8 -3: X=0.59180000 Y=0.75000000 Z=0.93980000 -3: X=0.90820000 Y=0.25000000 Z=0.43980000 -3: X=0.09180000 Y=0.75000000 Z=0.56020000 Si NPT= 781 R0=.000100000 RMT= 1.52 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=0.40490000 Y=0.25000000 Z=0.68730000 MULT= 4 ISPLIT= 8 -4: X=0.59510000 Y=0.75000000 Z=0.31270000 -4: X=0.90490000 Y=0.25000000 Z=0.81270000 -4: X=0.09510000 Y=0.75000000 Z=0.18730000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.06240000 Y=0.25000000 Z=0.24950000 MULT= 4 ISPLIT= 8 -5: X=0.93760000 Y=0.75000000 Z=0.75050000 -5: X=0.56240000 Y=0.25000000 Z=0.25050000 -5: X=0.43760000 Y=0.75000000 Z=0.74950000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.34730000 Y=0.00110000 Z=0.22640000 MULT= 8 ISPLIT= 8 -6: X=0.65270000 Y=0.99890000 Z=0.77360000 -6: X=0.84730000 Y=0.00110000 Z=0.27360000 -6: X=0.15270000 Y=0.99890000 Z=0.72640000 -6: X=0.15270000 Y=0.50110000 Z=0.72640000 -6: X=0.84730000 Y=0.49890000 Z=0.27360000 -6: X=0.65270000 Y=0.50110000 Z=0.77360000 -6: X=0.34730000 Y=0.49890000 Z=0.22640000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000