P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 31.766296 15.420165 10.828131 90.000000 90.000000 90.000000 ATOM -1: X=0.45792000 Y=0.25000000 Z=0.78078000 MULT= 4 ISPLIT= 8 -1: X=0.54208000 Y=0.75000000 Z=0.21922000 -1: X=0.95792000 Y=0.25000000 Z=0.71922000 -1: X=0.04208000 Y=0.75000000 Z=0.28078000 Pt NPT= 781 R0=.000005000 RMT= 1.82 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 -2: X=0.15088000 Y=0.25000000 Z=0.19760000 MULT= 4 ISPLIT= 8 -2: X=0.84912000 Y=0.75000000 Z=0.80240000 -2: X=0.65088000 Y=0.25000000 Z=0.30240000 -2: X=0.34912000 Y=0.75000000 Z=0.69760000 Xe NPT= 781 R0=.000010000 RMT= 1.61 Z: 54.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03800000 Y=0.51980000 Z=0.27900000 MULT= 8 ISPLIT= 8 -3: X=0.96200000 Y=0.48020000 Z=0.72100000 -3: X=0.53800000 Y=0.51980000 Z=0.22100000 -3: X=0.46200000 Y=0.48020000 Z=0.77900000 -3: X=0.46200000 Y=0.01980000 Z=0.77900000 -3: X=0.53800000 Y=0.98020000 Z=0.22100000 -3: X=0.96200000 Y=0.01980000 Z=0.72100000 -3: X=0.03800000 Y=0.98020000 Z=0.27900000 F NPT= 781 R0=.000100000 RMT= 1.57 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 -4: X=0.01400000 Y=0.25000000 Z=0.01600000 MULT= 4 ISPLIT= 8 -4: X=0.98600000 Y=0.75000000 Z=0.98400000 -4: X=0.51400000 Y=0.25000000 Z=0.48400000 -4: X=0.48600000 Y=0.75000000 Z=0.51600000 F NPT= 781 R0=.000100000 RMT= 1.57 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 -5: X=0.40640000 Y=0.25000000 Z=0.07300000 MULT= 4 ISPLIT= 8 -5: X=0.59360000 Y=0.75000000 Z=0.92700000 -5: X=0.90640000 Y=0.25000000 Z=0.42700000 -5: X=0.09360000 Y=0.75000000 Z=0.57300000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.36170000 Y=0.25000000 Z=0.64200000 MULT= 4 ISPLIT= 8 -6: X=0.63830000 Y=0.75000000 Z=0.35800000 -6: X=0.86170000 Y=0.25000000 Z=0.85800000 -6: X=0.13830000 Y=0.75000000 Z=0.14200000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.06170000 Y=0.25000000 Z=0.58000000 MULT= 4 ISPLIT= 8 -7: X=0.93830000 Y=0.75000000 Z=0.42000000 -7: X=0.56170000 Y=0.25000000 Z=0.92000000 -7: X=0.43830000 Y=0.75000000 Z=0.08000000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.34930000 Y=0.59320000 Z=0.46060000 MULT= 8 ISPLIT= 8 -8: X=0.65070000 Y=0.40680000 Z=0.53940000 -8: X=0.84930000 Y=0.59320000 Z=0.03940000 -8: X=0.15070000 Y=0.40680000 Z=0.96060000 -8: X=0.15070000 Y=0.09320000 Z=0.96060000 -8: X=0.84930000 Y=0.90680000 Z=0.03940000 -8: X=0.65070000 Y=0.09320000 Z=0.53940000 -8: X=0.34930000 Y=0.90680000 Z=0.46060000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.19010000 Y=0.09100000 Z=0.40600000 MULT= 8 ISPLIT= 8 -9: X=0.80990000 Y=0.90900000 Z=0.59400000 -9: X=0.69010000 Y=0.09100000 Z=0.09400000 -9: X=0.30990000 Y=0.90900000 Z=0.90600000 -9: X=0.30990000 Y=0.59100000 Z=0.90600000 -9: X=0.69010000 Y=0.40900000 Z=0.09400000 -9: X=0.80990000 Y=0.59100000 Z=0.59400000 -9: X=0.19010000 Y=0.40900000 Z=0.40600000 F NPT= 781 R0=.000100000 RMT= 1.57 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 -10: X=0.25440000 Y=0.25000000 Z=0.11400000 MULT= 4 ISPLIT= 8 -10: X=0.74560000 Y=0.75000000 Z=0.88600000 -10: X=0.75440000 Y=0.25000000 Z=0.38600000 -10: X=0.24560000 Y=0.75000000 Z=0.61400000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000