P LATTICE,NONEQUIV.ATOMS 14 6 Pm MODE OF CALC=RELA unit=bohr 9.267217 8.796675 21.954838 90.000000 90.000000 90.060000 ATOM -1: X=0.41990000 Y=0.57900000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01380000 Y=0.07960000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.54160000 Y=0.55460000 Z=0.37130000 MULT= 2 ISPLIT= 8 -3: X=0.54160000 Y=0.55460000 Z=0.62870000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.89110000 Y=0.05830000 Z=0.12770000 MULT= 2 ISPLIT= 8 -4: X=0.89110000 Y=0.05830000 Z=0.87230000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04100000 Y=0.56500000 Z=0.24900000 MULT= 2 ISPLIT= 8 -5: X=0.04100000 Y=0.56500000 Z=0.75100000 Be NPT= 781 R0=.000100000 RMT= 1.37 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37400000 Y=0.06000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.37400000 Y=0.06000000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 1.37 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.85800000 Y=0.62500000 Z=0.36310000 MULT= 2 ISPLIT= 8 -7: X=0.85800000 Y=0.62500000 Z=0.63690000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.44200000 Y=0.49300000 Z=0.50000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.56400000 Y=0.12600000 Z=0.13980000 MULT= 2 ISPLIT= 8 -10: X=0.56400000 Y=0.12600000 Z=0.86020000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.08100000 Y=0.21900000 Z=0.22340000 MULT= 2 ISPLIT= 8 -11: X=0.08100000 Y=0.21900000 Z=0.77660000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.95000000 Y=0.71500000 Z=0.13360000 MULT= 2 ISPLIT= 8 -12: X=0.95000000 Y=0.71500000 Z=0.86640000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.35200000 Y=0.72000000 Z=0.27720000 MULT= 2 ISPLIT= 8 -13: X=0.35200000 Y=0.72000000 Z=0.72280000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.48800000 Y=0.21600000 Z=0.36840000 MULT= 2 ISPLIT= 8 -14: X=0.48800000 Y=0.21600000 Z=0.63160000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000