P LATTICE,NONEQUIV.ATOMS 24 1 P1 MODE OF CALC=RELA unit=bohr 13.398158 13.398158 14.966631102.940000102.950000 90.000000 ATOM -1: X=0.33330000 Y=0.83330000 Z=0.33330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37500000 Y=0.62500000 Z=0.50000000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83330000 Y=0.83330000 Z=0.33330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33330000 Y=0.33330000 Z=0.33330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.83330000 Y=0.33330000 Z=0.33330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.87497000 Y=0.62500000 Z=0.50000000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.16660000 Y=0.16660000 Z=0.66660000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.66660000 Y=0.16660000 Z=0.66660000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.20830000 Y=0.95830000 Z=0.83330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.70830000 Y=0.95830000 Z=0.83330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.20830000 Y=0.45830000 Z=0.83330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.70830000 Y=0.45830000 Z=0.83330000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.54164000 Y=0.29163000 Z=0.16663000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.54164000 Y=0.79163000 Z=0.16663000 MULT= 1 ISPLIT= 8 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.37497000 Y=0.12496000 Z=0.49990000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 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 -18: X=0.87497000 Y=0.12496000 Z=0.49990000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 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 -19: X=0.16660000 Y=0.66660000 Z=0.66660000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 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 -20: X=0.66660000 Y=0.66660000 Z=0.66660000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 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 -21: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 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 -22: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 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 -23: X=0.04164000 Y=0.29163000 Z=0.16660000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 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 -24: X=0.04164000 Y=0.79163000 Z=0.16660000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 1.99 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000