P LATTICE,NONEQUIV.ATOMS 4 1 P1 MODE OF CALC=RELA unit=bohr 13.018323 31.773855 13.042890 90.010000 89.990000 90.320000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 8 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26400000 Y=0.17030000 Z=0.74100000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 2.50000 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 -4: X=0.51400000 Y=0.41840000 Z=0.51100000 MULT= 1 ISPLIT= 8 Be NPT= 781 R0=.000100000 RMT= 2.50000 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000