P LATTICE,NONEQUIV.ATOMS 10 11 P21/m MODE OF CALC=RELA unit=bohr 23.069777 19.783543 12.011099 90.000000 90.000000101.270000 ATOM -1: X=0.36309000 Y=0.09235000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.63691000 Y=0.90765000 Z=0.75000000 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 ATOM -2: X=0.67385000 Y=0.11555000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.32615000 Y=0.88445000 Z=0.75000000 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 ATOM -3: X=0.01638000 Y=0.13005000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.98362000 Y=0.86995000 Z=0.75000000 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 ATOM -4: X=0.54392000 Y=0.44397000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.45608000 Y=0.55603000 Z=0.75000000 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 ATOM -5: X=0.92663000 Y=0.46260000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.07337000 Y=0.53740000 Z=0.75000000 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 ATOM -6: X=0.78135000 Y=0.75270000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.21865000 Y=0.24730000 Z=0.75000000 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 ATOM -7: X=0.27744000 Y=0.67192000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.72256000 Y=0.32808000 Z=0.75000000 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 -8: X=0.22878000 Y=0.42011000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.77122000 Y=0.57989000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.48694000 Y=0.79002000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.51306000 Y=0.20998000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.12083000 Y=0.81435000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.87917000 Y=0.18565000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000