P LATTICE,NONEQUIV.ATOMS 5 123 P4/mmm MODE OF CALC=RELA unit=bohr 7.492764 7.492764 10.401053 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 -1: X=0.50000000 Y=0.00000000 Z=0.25000000 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.04 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Na NPT= 781 R0=.000100000 RMT= 2.49 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT=-2 N NPT= 781 R0=.000100000 RMT= 2.44 Z: 7.00000 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=0.50000000 MULT= 1 ISPLIT=-2 N NPT= 781 R0=.000100000 RMT= 2.44 Z: 7.00000 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=0.00000000 MULT= 1 ISPLIT=-2 Li NPT= 781 R0=.000100000 RMT= 2.04 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000