H LATTICE,NONEQUIV.ATOMS 40 143 P3 MODE OF CALC=RELA unit=bohr 9.322019 9.322019 83.110155 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -2: X=0.00000000 Y=0.00000000 Z=0.10000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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=0.00000000 Y=0.00000000 Z=0.20000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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=0.00000000 Y=0.00000000 Z=0.30000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -6: X=0.00000000 Y=0.00000000 Z=0.70000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -7: X=0.00000000 Y=0.00000000 Z=0.80000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -8: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -9: X=0.33333333 Y=0.66666667 Z=0.20000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -10: X=0.33333333 Y=0.66666667 Z=0.40000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -11: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -12: X=0.33333333 Y=0.66666667 Z=0.60000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -13: X=0.33333333 Y=0.66666667 Z=0.70000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -14: X=0.33333333 Y=0.66666667 Z=0.90000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -15: X=0.66666667 Y=0.33333333 Z=0.10000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -16: X=0.66666667 Y=0.33333333 Z=0.30000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -17: X=0.66666667 Y=0.33333333 Z=0.40000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -18: X=0.66666667 Y=0.33333333 Z=0.60000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -19: X=0.66666667 Y=0.33333333 Z=0.80000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -20: X=0.66666667 Y=0.33333333 Z=0.90000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -21: X=0.00000000 Y=0.33300000 Z=0.05000000 MULT= 3 ISPLIT= 8 -21: X=0.66700000 Y=0.66700000 Z=0.05000000 -21: X=0.33300000 Y=0.00000000 Z=0.05000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -22: X=0.33300000 Y=0.33300000 Z=0.15000000 MULT= 3 ISPLIT= 8 -22: X=0.66700000 Y=0.00000000 Z=0.15000000 -22: X=0.00000000 Y=0.66700000 Z=0.15000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -23: X=0.00000000 Y=0.33300000 Z=0.25000000 MULT= 3 ISPLIT= 8 -23: X=0.66700000 Y=0.66700000 Z=0.25000000 -23: X=0.33300000 Y=0.00000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -24: X=0.33300000 Y=0.33300000 Z=0.35000000 MULT= 3 ISPLIT= 8 -24: X=0.66700000 Y=0.00000000 Z=0.35000000 -24: X=0.00000000 Y=0.66700000 Z=0.35000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -25: X=0.00000000 Y=0.33300000 Z=0.45000000 MULT= 3 ISPLIT= 8 -25: X=0.66700000 Y=0.66700000 Z=0.45000000 -25: X=0.33300000 Y=0.00000000 Z=0.45000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -26: X=0.33300000 Y=0.33300000 Z=0.55000000 MULT= 3 ISPLIT= 8 -26: X=0.66700000 Y=0.00000000 Z=0.55000000 -26: X=0.00000000 Y=0.66700000 Z=0.55000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -27: X=0.00000000 Y=0.33300000 Z=0.65000000 MULT= 3 ISPLIT= 8 -27: X=0.66700000 Y=0.66700000 Z=0.65000000 -27: X=0.33300000 Y=0.00000000 Z=0.65000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -28: X=0.33300000 Y=0.33300000 Z=0.75000000 MULT= 3 ISPLIT= 8 -28: X=0.66700000 Y=0.00000000 Z=0.75000000 -28: X=0.00000000 Y=0.66700000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -29: X=0.00000000 Y=0.33300000 Z=0.85000000 MULT= 3 ISPLIT= 8 -29: X=0.66700000 Y=0.66700000 Z=0.85000000 -29: X=0.33300000 Y=0.00000000 Z=0.85000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -30: X=0.33300000 Y=0.33300000 Z=0.95000000 MULT= 3 ISPLIT= 8 -30: X=0.66700000 Y=0.00000000 Z=0.95000000 -30: X=0.00000000 Y=0.66700000 Z=0.95000000 Al NPT= 781 R0=.000100000 RMT= 2.45 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 -31: X=0.00000000 Y=0.00000000 Z=0.40000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.00000000 Y=0.00000000 Z=0.60000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.00000000 Y=0.00000000 Z=0.90000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.33333333 Y=0.66666667 Z=0.10000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.33333333 Y=0.66666667 Z=0.30000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.33333333 Y=0.66666667 Z=0.80000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -37: X=0.66666667 Y=0.33333333 Z=0.00000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -38: X=0.66666667 Y=0.33333333 Z=0.20000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -39: X=0.66666667 Y=0.33333333 Z=0.50000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -40: X=0.66666667 Y=0.33333333 Z=0.70000000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000