CXZ LATTICE,NONEQUIV.ATOMS 22 12 B2/m MODE OF CALC=RELA unit=bohr 54.503481 42.239159 7.278658 90.000000 90.000000 57.490000 ATOM -1: X=0.75892000 Y=0.27990000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.24108000 Y=0.72010000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.60476000 Y=0.31420000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.39524000 Y=0.68580000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.55620000 Y=0.17350000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.44380000 Y=0.82650000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.92614000 Y=0.19260000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.07386000 Y=0.80740000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36962000 Y=0.03720000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.63038000 Y=0.96280000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.63145000 Y=0.46900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.36855000 Y=0.53100000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.90810000 Y=0.41100000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.09190000 Y=0.58900000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.77730000 Y=0.60210000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.22270000 Y=0.39790000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.80290000 Y=0.75430000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.19710000 Y=0.24570000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.92620000 Y=0.56820000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.07380000 Y=0.43180000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.93710000 Y=0.05320000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.06290000 Y=0.94680000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.50870000 Y=0.08690000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.49130000 Y=0.91310000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.43830000 Y=0.28530000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.56170000 Y=0.71470000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.70130000 Y=0.53040000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.29870000 Y=0.46960000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.78840000 Y=0.13340000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.21160000 Y=0.86660000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.82880000 Y=0.34430000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.17120000 Y=0.65570000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.13400000 Y=0.06240000 Z=0.00000000 MULT= 2 ISPLIT= 8 -17: X=0.86600000 Y=0.93760000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.96150000 Y=0.71410000 Z=0.00000000 MULT= 2 ISPLIT= 8 -18: X=0.03850000 Y=0.28590000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.66710000 Y=0.15320000 Z=0.00000000 MULT= 2 ISPLIT= 8 -19: X=0.33290000 Y=0.84680000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.34930000 Y=0.19110000 Z=0.00000000 MULT= 2 ISPLIT= 8 -20: X=0.65070000 Y=0.80890000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.26020000 Y=0.04310000 Z=0.00000000 MULT= 2 ISPLIT= 8 -21: X=0.73980000 Y=0.95690000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.48820000 Y=0.43190000 Z=0.00000000 MULT= 2 ISPLIT= 8 -22: X=0.51180000 Y=0.56810000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000