P LATTICE,NONEQUIV.ATOMS 10 59 Pmmn MODE OF CALC=RELA unit=bohr 7.394498 46.759383 16.958402 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.15498000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.84502000 In NPT= 781 R0=.000010000 RMT= 2.49 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.53578000 Z=0.66066000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.46422000 Z=0.33934000 -2: X=0.75000000 Y=0.03578000 Z=0.33934000 -2: X=0.25000000 Y=0.96422000 Z=0.66066000 In NPT= 781 R0=.000010000 RMT= 2.49 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.11868000 Z=0.75227000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.88132000 Z=0.24773000 -3: X=0.75000000 Y=0.61868000 Z=0.24773000 -3: X=0.25000000 Y=0.38132000 Z=0.75227000 In NPT= 781 R0=.000010000 RMT= 2.49 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.09707000 Z=0.05125000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.90293000 Z=0.94875000 -4: X=0.75000000 Y=0.59707000 Z=0.94875000 -4: X=0.25000000 Y=0.40293000 Z=0.05125000 In NPT= 781 R0=.000010000 RMT= 2.49 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00230000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.75000000 Z=0.99770000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25000000 Y=0.05911000 Z=0.52889000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.94089000 Z=0.47111000 -6: X=0.75000000 Y=0.55911000 Z=0.47111000 -6: X=0.25000000 Y=0.44089000 Z=0.52889000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.25000000 Y=0.00471000 Z=0.16903000 MULT= 4 ISPLIT= 8 -7: X=0.75000000 Y=0.99529000 Z=0.83097000 -7: X=0.75000000 Y=0.50471000 Z=0.83097000 -7: X=0.25000000 Y=0.49529000 Z=0.16903000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.25000000 Y=0.67580000 Z=0.34114000 MULT= 4 ISPLIT= 8 -8: X=0.75000000 Y=0.32420000 Z=0.65886000 -8: X=0.75000000 Y=0.17580000 Z=0.65886000 -8: X=0.25000000 Y=0.82420000 Z=0.34114000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.25000000 Y=0.63026000 Z=0.79377000 MULT= 4 ISPLIT= 8 -9: X=0.75000000 Y=0.36974000 Z=0.20623000 -9: X=0.75000000 Y=0.13026000 Z=0.20623000 -9: X=0.25000000 Y=0.86974000 Z=0.79377000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.25000000 Y=0.25000000 Z=0.37525000 MULT= 2 ISPLIT= 8 -10: X=0.75000000 Y=0.75000000 Z=0.62475000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000