CXZ LATTICE,NONEQUIV.ATOMS 15 12 B2/m MODE OF CALC=RELA unit=bohr 37.975936 36.450927 6.487430 90.000000 90.000000 72.900000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pt NPT= 781 R0=.000005000 RMT= 2.38 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.57673000 Y=0.09026000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.42327000 Y=0.90974000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83125000 Y=0.81120000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.16875000 Y=0.18880000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.76872000 Y=0.27911000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.23128000 Y=0.72089000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.65013000 Y=0.55793000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.34987000 Y=0.44207000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36089000 Y=0.29887000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.63911000 Y=0.70113000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.87680000 Y=0.01374000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.12320000 Y=0.98626000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.30096000 Y=0.17342000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.69904000 Y=0.82658000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.95056000 Y=0.38606000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.04944000 Y=0.61394000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.75380000 Y=0.42635000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.24620000 Y=0.57365000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.83350000 Y=0.67507000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.16650000 Y=0.32493000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.97504000 Y=0.13218000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.02496000 Y=0.86782000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.70677000 Y=0.08412000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.29323000 Y=0.91588000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.56857000 Y=0.22844000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.43143000 Y=0.77156000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.90488000 Y=0.51344000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.09512000 Y=0.48656000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000