P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 40.882335 7.760160 21.705394 90.000000 90.000000 90.000000 ATOM -1: X=0.10960000 Y=0.25000000 Z=0.33320000 MULT= 4 ISPLIT= 8 -1: X=0.89040000 Y=0.75000000 Z=0.66680000 -1: X=0.60960000 Y=0.25000000 Z=0.16680000 -1: X=0.39040000 Y=0.75000000 Z=0.83320000 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=0.15710000 Y=0.25000000 Z=0.03630000 MULT= 4 ISPLIT= 8 -2: X=0.84290000 Y=0.75000000 Z=0.96370000 -2: X=0.65710000 Y=0.25000000 Z=0.46370000 -2: X=0.34290000 Y=0.75000000 Z=0.53630000 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=0.26640000 Y=0.25000000 Z=0.75570000 MULT= 4 ISPLIT= 8 -3: X=0.73360000 Y=0.75000000 Z=0.24430000 -3: X=0.76640000 Y=0.25000000 Z=0.74430000 -3: X=0.23360000 Y=0.75000000 Z=0.25570000 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=0.47040000 Y=0.25000000 Z=0.38090000 MULT= 4 ISPLIT= 8 -4: X=0.52960000 Y=0.75000000 Z=0.61910000 -4: X=0.97040000 Y=0.25000000 Z=0.11910000 -4: X=0.02960000 Y=0.75000000 Z=0.88090000 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=0.35450000 Y=0.25000000 Z=0.07590000 MULT= 4 ISPLIT= 8 -5: X=0.64550000 Y=0.75000000 Z=0.92410000 -5: X=0.85450000 Y=0.25000000 Z=0.42410000 -5: X=0.14550000 Y=0.75000000 Z=0.57590000 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=0.01130000 Y=0.25000000 Z=0.61230000 MULT= 4 ISPLIT= 8 -6: X=0.98870000 Y=0.75000000 Z=0.38770000 -6: X=0.51130000 Y=0.25000000 Z=0.88770000 -6: X=0.48870000 Y=0.75000000 Z=0.11230000 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=0.42710000 Y=0.25000000 Z=0.64450000 MULT= 4 ISPLIT= 8 -7: X=0.57290000 Y=0.75000000 Z=0.35550000 -7: X=0.92710000 Y=0.25000000 Z=0.85550000 -7: X=0.07290000 Y=0.75000000 Z=0.14450000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.23930000 Y=0.25000000 Z=0.47020000 MULT= 4 ISPLIT= 8 -8: X=0.76070000 Y=0.75000000 Z=0.52980000 -8: X=0.73930000 Y=0.25000000 Z=0.02980000 -8: X=0.26070000 Y=0.75000000 Z=0.97020000 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=0.12510000 Y=0.25000000 Z=0.77810000 MULT= 4 ISPLIT= 8 -9: X=0.87490000 Y=0.75000000 Z=0.22190000 -9: X=0.62510000 Y=0.25000000 Z=0.72190000 -9: X=0.37490000 Y=0.75000000 Z=0.27810000 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