P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 19.719292 13.880038 14.273101 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 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23200000 Y=0.25000000 Z=0.73720000 MULT= 4 ISPLIT= 8 -2: X=0.76800000 Y=0.75000000 Z=0.26280000 -2: X=0.73200000 Y=0.25000000 Z=0.76280000 -2: X=0.26800000 Y=0.75000000 Z=0.23720000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.75 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 -4: X=0.23810000 Y=0.25000000 Z=0.24950000 MULT= 4 ISPLIT= 8 -4: X=0.76190000 Y=0.75000000 Z=0.75050000 -4: X=0.73810000 Y=0.25000000 Z=0.25050000 -4: X=0.26190000 Y=0.75000000 Z=0.74950000 In NPT= 781 R0=.000010000 RMT= 2.02 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 -5: X=0.14260000 Y=0.25000000 Z=0.00820000 MULT= 4 ISPLIT= 8 -5: X=0.85740000 Y=0.75000000 Z=0.99180000 -5: X=0.64260000 Y=0.25000000 Z=0.49180000 -5: X=0.35740000 Y=0.75000000 Z=0.50820000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33750000 Y=0.25000000 Z=0.48340000 MULT= 4 ISPLIT= 8 -6: X=0.66250000 Y=0.75000000 Z=0.51660000 -6: X=0.83750000 Y=0.25000000 Z=0.01660000 -6: X=0.16250000 Y=0.75000000 Z=0.98340000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.02940000 Y=0.25000000 Z=0.55690000 MULT= 4 ISPLIT= 8 -7: X=0.97060000 Y=0.75000000 Z=0.44310000 -7: X=0.52940000 Y=0.25000000 Z=0.94310000 -7: X=0.47060000 Y=0.75000000 Z=0.05690000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.12620000 Y=0.02410000 Z=0.30290000 MULT= 8 ISPLIT= 8 -8: X=0.87380000 Y=0.97590000 Z=0.69710000 -8: X=0.62620000 Y=0.02410000 Z=0.19710000 -8: X=0.37380000 Y=0.97590000 Z=0.80290000 -8: X=0.37380000 Y=0.52410000 Z=0.80290000 -8: X=0.62620000 Y=0.47590000 Z=0.19710000 -8: X=0.87380000 Y=0.52410000 Z=0.69710000 -8: X=0.12620000 Y=0.47590000 Z=0.30290000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.36480000 Y=0.04990000 Z=0.17500000 MULT= 8 ISPLIT= 8 -9: X=0.63520000 Y=0.95010000 Z=0.82500000 -9: X=0.86480000 Y=0.04990000 Z=0.32500000 -9: X=0.13520000 Y=0.95010000 Z=0.67500000 -9: X=0.13520000 Y=0.54990000 Z=0.67500000 -9: X=0.86480000 Y=0.45010000 Z=0.32500000 -9: X=0.63520000 Y=0.54990000 Z=0.82500000 -9: X=0.36480000 Y=0.45010000 Z=0.17500000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000