P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 13.885708 8.418730 49.790504 90.000000 90.000000 90.000000 ATOM -1: X=0.25140000 Y=0.25000000 Z=0.42345000 MULT= 4 ISPLIT= 8 -1: X=0.74860000 Y=0.75000000 Z=0.57655000 -1: X=0.75140000 Y=0.25000000 Z=0.07655000 -1: X=0.24860000 Y=0.75000000 Z=0.92345000 Ca NPT= 781 R0=.000050000 RMT= 2.47 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.28540000 Y=0.25000000 Z=0.72733000 MULT= 4 ISPLIT= 8 -2: X=0.71460000 Y=0.75000000 Z=0.27267000 -2: X=0.78540000 Y=0.25000000 Z=0.77267000 -2: X=0.21460000 Y=0.75000000 Z=0.22733000 Ca NPT= 781 R0=.000050000 RMT= 2.47 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00147000 Y=0.25000000 Z=0.29992000 MULT= 4 ISPLIT= 8 -3: X=0.99853000 Y=0.75000000 Z=0.70008000 -3: X=0.50147000 Y=0.25000000 Z=0.20008000 -3: X=0.49853000 Y=0.75000000 Z=0.79992000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.54070000 Y=0.25000000 Z=0.64210000 MULT= 4 ISPLIT= 8 -4: X=0.45930000 Y=0.75000000 Z=0.35790000 -4: X=0.04070000 Y=0.25000000 Z=0.85790000 -4: X=0.95930000 Y=0.75000000 Z=0.14210000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.25550000 Y=0.25000000 Z=0.02721000 MULT= 4 ISPLIT= 8 -5: X=0.74450000 Y=0.75000000 Z=0.97279000 -5: X=0.75550000 Y=0.25000000 Z=0.47279000 -5: X=0.24450000 Y=0.75000000 Z=0.52721000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.37971000 Y=0.25000000 Z=0.29834000 MULT= 4 ISPLIT= 8 -6: X=0.62029000 Y=0.75000000 Z=0.70166000 -6: X=0.87971000 Y=0.25000000 Z=0.20166000 -6: X=0.12029000 Y=0.75000000 Z=0.79834000 Sn NPT= 781 R0=.000010000 RMT= 2.42 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.40842000 Y=0.25000000 Z=0.84725000 MULT= 4 ISPLIT= 8 -7: X=0.59158000 Y=0.75000000 Z=0.15275000 -7: X=0.90842000 Y=0.25000000 Z=0.65275000 -7: X=0.09158000 Y=0.75000000 Z=0.34725000 Sn NPT= 781 R0=.000010000 RMT= 2.42 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.21367000 Y=0.25000000 Z=0.13088000 MULT= 4 ISPLIT= 8 -8: X=0.78633000 Y=0.75000000 Z=0.86912000 -8: X=0.71367000 Y=0.25000000 Z=0.36912000 -8: X=0.28633000 Y=0.75000000 Z=0.63088000 Sn NPT= 781 R0=.000010000 RMT= 2.42 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.03764000 Y=0.25000000 Z=0.54340000 MULT= 4 ISPLIT= 8 -9: X=0.96236000 Y=0.75000000 Z=0.45660000 -9: X=0.53764000 Y=0.25000000 Z=0.95660000 -9: X=0.46236000 Y=0.75000000 Z=0.04340000 Sn NPT= 781 R0=.000010000 RMT= 2.42 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.46005000 Y=0.25000000 Z=0.54324000 MULT= 4 ISPLIT= 8 -10: X=0.53995000 Y=0.75000000 Z=0.45676000 -10: X=0.96005000 Y=0.25000000 Z=0.95676000 -10: X=0.03995000 Y=0.75000000 Z=0.04324000 Sn NPT= 781 R0=.000010000 RMT= 2.42 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000