P LATTICE,NONEQUIV.ATOMS 11 129 P4/nmm MODE OF CALC=RELA unit=bohr 19.245727 19.245727 13.554628 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.59 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.09320000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.90680000 Al NPT= 781 R0=.000100000 RMT= 1.59 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.58630000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.41370000 Al NPT= 781 R0=.000100000 RMT= 1.59 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.58620000 Z=0.67260000 MULT= 8 ISPLIT= 8 -4: X=0.75000000 Y=0.41380000 Z=0.32740000 -4: X=0.91380000 Y=0.25000000 Z=0.67260000 -4: X=0.08620000 Y=0.75000000 Z=0.32740000 -4: X=0.25000000 Y=0.91380000 Z=0.67260000 -4: X=0.75000000 Y=0.08620000 Z=0.32740000 -4: X=0.58620000 Y=0.25000000 Z=0.67260000 -4: X=0.41380000 Y=0.75000000 Z=0.32740000 Al NPT= 781 R0=.000100000 RMT= 1.59 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.12080000 Y=0.12080000 Z=0.09230000 MULT= 8 ISPLIT= 8 -5: X=0.87920000 Y=0.87920000 Z=0.90770000 -5: X=0.37920000 Y=0.12080000 Z=0.09230000 -5: X=0.62080000 Y=0.87920000 Z=0.90770000 -5: X=0.37920000 Y=0.37920000 Z=0.09230000 -5: X=0.62080000 Y=0.62080000 Z=0.90770000 -5: X=0.12080000 Y=0.37920000 Z=0.09230000 -5: X=0.87920000 Y=0.62080000 Z=0.90770000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.05220000 Y=0.62230000 Z=0.16100000 MULT=16 ISPLIT= 8 -6: X=0.94780000 Y=0.37770000 Z=0.83900000 -6: X=0.87770000 Y=0.05220000 Z=0.16100000 -6: X=0.12230000 Y=0.94780000 Z=0.83900000 -6: X=0.44780000 Y=0.62230000 Z=0.16100000 -6: X=0.55220000 Y=0.37770000 Z=0.83900000 -6: X=0.44780000 Y=0.87770000 Z=0.16100000 -6: X=0.55220000 Y=0.12230000 Z=0.83900000 -6: X=0.87770000 Y=0.44780000 Z=0.16100000 -6: X=0.12230000 Y=0.55220000 Z=0.83900000 -6: X=0.62230000 Y=0.44780000 Z=0.16100000 -6: X=0.37770000 Y=0.55220000 Z=0.83900000 -6: X=0.05220000 Y=0.87770000 Z=0.16100000 -6: X=0.94780000 Y=0.12230000 Z=0.83900000 -6: X=0.62230000 Y=0.05220000 Z=0.16100000 -6: X=0.37770000 Y=0.94780000 Z=0.83900000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25000000 Y=0.25000000 Z=0.84270000 MULT= 2 ISPLIT=-2 -7: X=0.75000000 Y=0.75000000 Z=0.15730000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.25000000 Z=0.33550000 MULT= 2 ISPLIT=-2 -8: X=0.75000000 Y=0.75000000 Z=0.66450000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25000000 Y=0.07700000 Z=0.58700000 MULT= 8 ISPLIT= 8 -9: X=0.75000000 Y=0.92300000 Z=0.41300000 -9: X=0.42300000 Y=0.25000000 Z=0.58700000 -9: X=0.57700000 Y=0.75000000 Z=0.41300000 -9: X=0.25000000 Y=0.42300000 Z=0.58700000 -9: X=0.75000000 Y=0.57700000 Z=0.41300000 -9: X=0.07700000 Y=0.25000000 Z=0.58700000 -9: X=0.92300000 Y=0.75000000 Z=0.41300000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.37380000 Y=0.62620000 Z=0.50000000 MULT= 8 ISPLIT= 8 -10: X=0.62620000 Y=0.37380000 Z=0.50000000 -10: X=0.87380000 Y=0.37380000 Z=0.50000000 -10: X=0.12620000 Y=0.62620000 Z=0.50000000 -10: X=0.12620000 Y=0.87380000 Z=0.50000000 -10: X=0.87380000 Y=0.12620000 Z=0.50000000 -10: X=0.62620000 Y=0.12620000 Z=0.50000000 -10: X=0.37380000 Y=0.87380000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -11: X=0.75000000 Y=0.25000000 Z=0.24330000 MULT= 4 ISPLIT= 8 -11: X=0.25000000 Y=0.75000000 Z=0.75670000 -11: X=0.25000000 Y=0.75000000 Z=0.24330000 -11: X=0.75000000 Y=0.25000000 Z=0.75670000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000