P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 25.076666 14.815453 11.754097 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 Mg NPT= 781 R0=.000100000 RMT= 2.38 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23100000 Y=0.25000000 Z=0.50900000 MULT= 4 ISPLIT= 8 -2: X=0.76900000 Y=0.75000000 Z=0.49100000 -2: X=0.73100000 Y=0.25000000 Z=0.99100000 -2: X=0.26900000 Y=0.75000000 Z=0.00900000 Mg NPT= 781 R0=.000100000 RMT= 2.38 Z: 12.00000 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=0.09500000 MULT= 4 ISPLIT= 8 -3: X=0.58900000 Y=0.75000000 Z=0.90500000 -3: X=0.91100000 Y=0.25000000 Z=0.40500000 -3: X=0.08900000 Y=0.75000000 Z=0.59500000 Si NPT= 781 R0=.000100000 RMT= 1.84 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=0.40700000 Y=0.25000000 Z=0.73500000 MULT= 4 ISPLIT= 8 -4: X=0.59300000 Y=0.75000000 Z=0.26500000 -4: X=0.90700000 Y=0.25000000 Z=0.76500000 -4: X=0.09300000 Y=0.75000000 Z=0.23500000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.06800000 Y=0.25000000 Z=0.25900000 MULT= 4 ISPLIT= 8 -5: X=0.93200000 Y=0.75000000 Z=0.74100000 -5: X=0.56800000 Y=0.25000000 Z=0.24100000 -5: X=0.43200000 Y=0.75000000 Z=0.75900000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33200000 Y=0.02000000 Z=0.24100000 MULT= 8 ISPLIT= 8 -6: X=0.66800000 Y=0.98000000 Z=0.75900000 -6: X=0.83200000 Y=0.02000000 Z=0.25900000 -6: X=0.16800000 Y=0.98000000 Z=0.74100000 -6: X=0.16800000 Y=0.52000000 Z=0.74100000 -6: X=0.83200000 Y=0.48000000 Z=0.25900000 -6: X=0.66800000 Y=0.52000000 Z=0.75900000 -6: X=0.33200000 Y=0.48000000 Z=0.24100000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000