CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 31.482837 78.121278 8.239206 90.000000 90.000000 79.900000 ATOM -1: X=0.50630000 Y=0.05570000 Z=0.05930000 MULT= 4 ISPLIT= 8 -1: X=0.49370000 Y=0.94430000 Z=0.94070000 -1: X=0.49370000 Y=0.44430000 Z=0.05930000 -1: X=0.50630000 Y=0.55570000 Z=0.94070000 In NPT= 781 R0=.000010000 RMT= 2.50000 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=0.86450000 Y=0.11190000 Z=0.05840000 MULT= 4 ISPLIT= 8 -2: X=0.13550000 Y=0.88810000 Z=0.94160000 -2: X=0.13550000 Y=0.38810000 Z=0.05840000 -2: X=0.86450000 Y=0.61190000 Z=0.94160000 In NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.79650000 Y=0.27980000 Z=0.12560000 MULT= 4 ISPLIT= 8 -3: X=0.20350000 Y=0.72020000 Z=0.87440000 -3: X=0.20350000 Y=0.22020000 Z=0.12560000 -3: X=0.79650000 Y=0.77980000 Z=0.87440000 In NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.46330000 Y=0.12670000 Z=0.05880000 MULT= 4 ISPLIT= 8 -4: X=0.53670000 Y=0.87330000 Z=0.94120000 -4: X=0.53670000 Y=0.37330000 Z=0.05880000 -4: X=0.46330000 Y=0.62670000 Z=0.94120000 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=0.90770000 Y=0.04060000 Z=0.05650000 MULT= 4 ISPLIT= 8 -5: X=0.09230000 Y=0.95940000 Z=0.94350000 -5: X=0.09230000 Y=0.45940000 Z=0.05650000 -5: X=0.90770000 Y=0.54060000 Z=0.94350000 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=0.69720000 Y=0.13310000 Z=0.01000000 MULT= 4 ISPLIT= 8 -6: X=0.30280000 Y=0.86690000 Z=0.99000000 -6: X=0.30280000 Y=0.36690000 Z=0.01000000 -6: X=0.69720000 Y=0.63310000 Z=0.99000000 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=0.81450000 Y=0.41930000 Z=0.09130000 MULT= 4 ISPLIT= 8 -7: X=0.18550000 Y=0.58070000 Z=0.90870000 -7: X=0.18550000 Y=0.08070000 Z=0.09130000 -7: X=0.81450000 Y=0.91930000 Z=0.90870000 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 -8: X=0.66960000 Y=0.02890000 Z=0.01070000 MULT= 4 ISPLIT= 8 -8: X=0.33040000 Y=0.97110000 Z=0.98930000 -8: X=0.33040000 Y=0.47110000 Z=0.01070000 -8: X=0.66960000 Y=0.52890000 Z=0.98930000 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 -9: X=0.81530000 Y=0.20820000 Z=0.12130000 MULT= 4 ISPLIT= 8 -9: X=0.18470000 Y=0.79180000 Z=0.87870000 -9: X=0.18470000 Y=0.29180000 Z=0.12130000 -9: X=0.81530000 Y=0.70820000 Z=0.87870000 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 -10: X=0.94250000 Y=0.30260000 Z=0.06360000 MULT= 4 ISPLIT= 8 -10: X=0.05750000 Y=0.69740000 Z=0.93640000 -10: X=0.05750000 Y=0.19740000 Z=0.06360000 -10: X=0.94250000 Y=0.80260000 Z=0.93640000 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 -11: X=0.00000000 Y=0.25000000 Z=0.65440000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.75000000 Z=0.34560000 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