R LATTICE,NONEQUIV.ATOMS 14 146 R3 MODE OF CALC=RELA unit=bohr 25.571775 25.571775 17.090680 90.000000 90.000000120.000000 ATOM -1: X=0.45750000 Y=0.06250000 Z=0.23420000 MULT= 3 ISPLIT= 8 -1: X=0.06250000 Y=0.23420000 Z=0.45750000 -1: X=0.23420000 Y=0.45750000 Z=0.06250000 Li NPT= 781 R0=.000100000 RMT= 1.65 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.54440000 Y=0.94179000 Z=0.77430000 MULT= 3 ISPLIT= 8 -2: X=0.94179000 Y=0.77430000 Z=0.54440000 -2: X=0.77430000 Y=0.54440000 Z=0.94179000 Li NPT= 781 R0=.000100000 RMT= 1.65 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27979000 Y=0.09950000 Z=0.86998000 MULT= 3 ISPLIT= 8 -3: X=0.09950000 Y=0.86998000 Z=0.27979000 -3: X=0.86998000 Y=0.27979000 Z=0.09950000 Si NPT= 781 R0=.000100000 RMT= 1.41 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=0.72055000 Y=0.89961000 Z=0.13248000 MULT= 3 ISPLIT= 8 -4: X=0.89961000 Y=0.13248000 Z=0.72055000 -4: X=0.13248000 Y=0.72055000 Z=0.89961000 Al NPT= 781 R0=.000100000 RMT= 1.65 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=0.38487000 Y=0.57211000 Z=0.79185000 MULT= 3 ISPLIT= 8 -5: X=0.57211000 Y=0.79185000 Z=0.38487000 -5: X=0.79185000 Y=0.38487000 Z=0.57211000 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -6: X=0.61453000 Y=0.42894000 Z=0.20912000 MULT= 3 ISPLIT= 8 -6: X=0.42894000 Y=0.20912000 Z=0.61453000 -6: X=0.20912000 Y=0.61453000 Z=0.42894000 Al NPT= 781 R0=.000100000 RMT= 1.65 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=0.65255000 Y=0.31949000 Z=0.35672000 MULT= 3 ISPLIT= 8 -7: X=0.31949000 Y=0.35672000 Z=0.65255000 -7: X=0.35672000 Y=0.65255000 Z=0.31949000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.68225000 Y=0.66396000 Z=0.34903000 MULT= 3 ISPLIT= 8 -8: X=0.66396000 Y=0.34903000 Z=0.68225000 -8: X=0.34903000 Y=0.68225000 Z=0.66396000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.60583000 Y=0.67392000 Z=0.94039000 MULT= 3 ISPLIT= 8 -9: X=0.67392000 Y=0.94039000 Z=0.60583000 -9: X=0.94039000 Y=0.60583000 Z=0.67392000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.37716000 Y=0.30891000 Z=0.04326000 MULT= 3 ISPLIT= 8 -10: X=0.30891000 Y=0.04326000 Z=0.37716000 -10: X=0.04326000 Y=0.37716000 Z=0.30891000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.27958000 Y=0.95106000 Z=0.95860000 MULT= 3 ISPLIT= 8 -11: X=0.95106000 Y=0.95860000 Z=0.27958000 -11: X=0.95860000 Y=0.27958000 Z=0.95106000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.73057000 Y=0.06569000 Z=0.04263000 MULT= 3 ISPLIT= 8 -12: X=0.06569000 Y=0.04263000 Z=0.73057000 -12: X=0.04263000 Y=0.73057000 Z=0.06569000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.25963000 Y=0.58675000 Z=0.90665000 MULT= 3 ISPLIT= 8 -13: X=0.58675000 Y=0.90665000 Z=0.25963000 -13: X=0.90665000 Y=0.25963000 Z=0.58675000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.40440000 Y=0.09149000 Z=0.75356000 MULT= 3 ISPLIT= 8 -14: X=0.09149000 Y=0.75356000 Z=0.40440000 -14: X=0.75356000 Y=0.40440000 Z=0.09149000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000