CXZ LATTICE,NONEQUIV.ATOMS 10 12 B2/m MODE OF CALC=RELA unit=bohr 20.998070 17.848085 16.614472 90.000000 90.000000 54.320000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Pt NPT= 781 R0=.000005000 RMT= 2.44 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 In NPT= 781 R0=.000010000 RMT= 2.32 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=0.75000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.50000000 Z=0.25000000 Pt NPT= 781 R0=.000005000 RMT= 2.44 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 -4: X=0.00000000 Y=0.50000000 Z=0.24800000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.75200000 Pt NPT= 781 R0=.000005000 RMT= 2.44 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 -5: X=0.46300000 Y=0.33600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.53700000 Y=0.66400000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.32 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 -6: X=0.93200000 Y=0.39600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.06800000 Y=0.60400000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.32 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 -7: X=0.74200000 Y=0.00600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.25800000 Y=0.99400000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.44 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 -8: X=0.72000000 Y=0.33500000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.28000000 Y=0.66500000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.44 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 -9: X=0.77500000 Y=0.18200000 Z=0.27300000 MULT= 4 ISPLIT= 8 -9: X=0.22500000 Y=0.81800000 Z=0.72700000 -9: X=0.22500000 Y=0.81800000 Z=0.27300000 -9: X=0.77500000 Y=0.18200000 Z=0.72700000 In NPT= 781 R0=.000010000 RMT= 2.32 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 -10: X=0.53800000 Y=0.15500000 Z=0.25100000 MULT= 4 ISPLIT= 8 -10: X=0.46200000 Y=0.84500000 Z=0.74900000 -10: X=0.46200000 Y=0.84500000 Z=0.25100000 -10: X=0.53800000 Y=0.15500000 Z=0.74900000 Pt NPT= 781 R0=.000005000 RMT= 2.44 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000