P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 41.318862 7.697421 21.743189 90.000000 90.000000 90.000000 ATOM -1: X=0.10900000 Y=0.25000000 Z=0.33630000 MULT= 4 ISPLIT= 8 -1: X=0.89100000 Y=0.75000000 Z=0.66370000 -1: X=0.60900000 Y=0.25000000 Z=0.16370000 -1: X=0.39100000 Y=0.75000000 Z=0.83630000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15790000 Y=0.25000000 Z=0.03890000 MULT= 4 ISPLIT= 8 -2: X=0.84210000 Y=0.75000000 Z=0.96110000 -2: X=0.65790000 Y=0.25000000 Z=0.46110000 -2: X=0.34210000 Y=0.75000000 Z=0.53890000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.26680000 Y=0.25000000 Z=0.75760000 MULT= 4 ISPLIT= 8 -3: X=0.73320000 Y=0.75000000 Z=0.24240000 -3: X=0.76680000 Y=0.25000000 Z=0.74240000 -3: X=0.23320000 Y=0.75000000 Z=0.25760000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.46930000 Y=0.25000000 Z=0.38050000 MULT= 4 ISPLIT= 8 -4: X=0.53070000 Y=0.75000000 Z=0.61950000 -4: X=0.96930000 Y=0.25000000 Z=0.11950000 -4: X=0.03070000 Y=0.75000000 Z=0.88050000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.35230000 Y=0.25000000 Z=0.07830000 MULT= 4 ISPLIT= 8 -5: X=0.64770000 Y=0.75000000 Z=0.92170000 -5: X=0.85230000 Y=0.25000000 Z=0.42170000 -5: X=0.14770000 Y=0.75000000 Z=0.57830000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.01480000 Y=0.25000000 Z=0.61250000 MULT= 4 ISPLIT= 8 -6: X=0.98520000 Y=0.75000000 Z=0.38750000 -6: X=0.51480000 Y=0.25000000 Z=0.88750000 -6: X=0.48520000 Y=0.75000000 Z=0.11250000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.42670000 Y=0.25000000 Z=0.64660000 MULT= 4 ISPLIT= 8 -7: X=0.57330000 Y=0.75000000 Z=0.35340000 -7: X=0.92670000 Y=0.25000000 Z=0.85340000 -7: X=0.07330000 Y=0.75000000 Z=0.14660000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.23940000 Y=0.25000000 Z=0.47150000 MULT= 4 ISPLIT= 8 -8: X=0.76060000 Y=0.75000000 Z=0.52850000 -8: X=0.73940000 Y=0.25000000 Z=0.02850000 -8: X=0.26060000 Y=0.75000000 Z=0.97150000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.12690000 Y=0.25000000 Z=0.77950000 MULT= 4 ISPLIT= 8 -9: X=0.87310000 Y=0.75000000 Z=0.22050000 -9: X=0.62690000 Y=0.25000000 Z=0.72050000 -9: X=0.37310000 Y=0.75000000 Z=0.27950000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000