P LATTICE,NONEQUIV.ATOMS 24 58 Pnnm MODE OF CALC=RELA unit=bohr 31.586772 52.103529 6.943232 90.000000 90.000000 90.000000 ATOM -1: X=0.05070000 Y=0.41990000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.94930000 Y=0.58010000 Z=0.00000000 -1: X=0.44930000 Y=0.91990000 Z=0.50000000 -1: X=0.55070000 Y=0.08010000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09870000 Y=0.89530000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.90130000 Y=0.10470000 Z=0.00000000 -2: X=0.40130000 Y=0.39530000 Z=0.50000000 -2: X=0.59870000 Y=0.60470000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11890000 Y=0.24430000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.88110000 Y=0.75570000 Z=0.00000000 -3: X=0.38110000 Y=0.74430000 Z=0.50000000 -3: X=0.61890000 Y=0.25570000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13630000 Y=0.53080000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.86370000 Y=0.46920000 Z=0.00000000 -4: X=0.36370000 Y=0.03080000 Z=0.50000000 -4: X=0.63630000 Y=0.96920000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.13740000 Y=0.64680000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.86260000 Y=0.35320000 Z=0.00000000 -5: X=0.36260000 Y=0.14680000 Z=0.50000000 -5: X=0.63740000 Y=0.85320000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.19920000 Y=0.00960000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.80080000 Y=0.99040000 Z=0.00000000 -6: X=0.30080000 Y=0.50960000 Z=0.50000000 -6: X=0.69920000 Y=0.49040000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.20160000 Y=0.14220000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.79840000 Y=0.85780000 Z=0.00000000 -7: X=0.29840000 Y=0.64220000 Z=0.50000000 -7: X=0.70160000 Y=0.35780000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24510000 Y=0.41640000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.75490000 Y=0.58360000 Z=0.00000000 -8: X=0.25490000 Y=0.91640000 Z=0.50000000 -8: X=0.74510000 Y=0.08360000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.73270000 Y=0.18720000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.26730000 Y=0.81280000 Z=0.00000000 -9: X=0.76730000 Y=0.68720000 Z=0.50000000 -9: X=0.23270000 Y=0.31280000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33340000 Y=0.23790000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.66660000 Y=0.76210000 Z=0.00000000 -10: X=0.16660000 Y=0.73790000 Z=0.50000000 -10: X=0.83340000 Y=0.26210000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.56950000 Y=0.42360000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.43050000 Y=0.57640000 Z=0.00000000 -11: X=0.93050000 Y=0.92360000 Z=0.50000000 -11: X=0.06950000 Y=0.07640000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.51950000 Y=0.17740000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.48050000 Y=0.82260000 Z=0.00000000 -12: X=0.98050000 Y=0.67740000 Z=0.50000000 -12: X=0.01950000 Y=0.32260000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.48650000 Y=0.30410000 Z=0.00000000 MULT= 4 ISPLIT= 8 -13: X=0.51350000 Y=0.69590000 Z=0.00000000 -13: X=0.01350000 Y=0.80410000 Z=0.50000000 -13: X=0.98650000 Y=0.19590000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -14: X=0.50000000 Y=0.00000000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.50000000 Y=0.50000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.13230000 Y=0.34200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -16: X=0.86770000 Y=0.65800000 Z=0.00000000 -16: X=0.36770000 Y=0.84200000 Z=0.50000000 -16: X=0.63230000 Y=0.15800000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.34230000 Y=0.33480000 Z=0.00000000 MULT= 4 ISPLIT= 8 -17: X=0.65770000 Y=0.66520000 Z=0.00000000 -17: X=0.15770000 Y=0.83480000 Z=0.50000000 -17: X=0.84230000 Y=0.16520000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.04840000 Y=0.14290000 Z=0.00000000 MULT= 4 ISPLIT= 8 -18: X=0.95160000 Y=0.85710000 Z=0.00000000 -18: X=0.45160000 Y=0.64290000 Z=0.50000000 -18: X=0.54840000 Y=0.35710000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.26880000 Y=0.57780000 Z=0.00000000 MULT= 4 ISPLIT= 8 -19: X=0.73120000 Y=0.42220000 Z=0.00000000 -19: X=0.23120000 Y=0.07780000 Z=0.50000000 -19: X=0.76880000 Y=0.92220000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.27360000 Y=0.71410000 Z=0.00000000 MULT= 4 ISPLIT= 8 -20: X=0.72640000 Y=0.28590000 Z=0.00000000 -20: X=0.22640000 Y=0.21410000 Z=0.50000000 -20: X=0.77360000 Y=0.78590000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.04750000 Y=0.73330000 Z=0.00000000 MULT= 4 ISPLIT= 8 -21: X=0.95250000 Y=0.26670000 Z=0.00000000 -21: X=0.45250000 Y=0.23330000 Z=0.50000000 -21: X=0.54750000 Y=0.76670000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.43710000 Y=0.09200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -22: X=0.56290000 Y=0.90800000 Z=0.00000000 -22: X=0.06290000 Y=0.59200000 Z=0.50000000 -22: X=0.93710000 Y=0.40800000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.65570000 Y=0.03780000 Z=0.00000000 MULT= 4 ISPLIT= 8 -23: X=0.34430000 Y=0.96220000 Z=0.00000000 -23: X=0.84430000 Y=0.53780000 Z=0.50000000 -23: X=0.15570000 Y=0.46220000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.39590000 Y=0.46670000 Z=0.00000000 MULT= 4 ISPLIT= 8 -24: X=0.60410000 Y=0.53330000 Z=0.00000000 -24: X=0.10410000 Y=0.96670000 Z=0.50000000 -24: X=0.89590000 Y=0.03330000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.15 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000