P LATTICE,NONEQUIV.ATOMS 3 218 P-43n MODE OF CALC=RELA unit=bohr 16.118797 16.118797 16.118797 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -1: X=0.00000000 Y=0.25000000 Z=0.50000000 -1: X=0.75000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.75000000 Z=0.50000000 -1: X=0.50000000 Y=0.00000000 Z=0.25000000 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 1.31 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -2: X=0.50000000 Y=0.25000000 Z=0.00000000 -2: X=0.75000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.75000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 1.31 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.03293000 Y=0.35460000 Z=0.35460000 MULT=24 ISPLIT= 8 -3: X=0.85460000 Y=0.46707000 Z=0.14540000 -3: X=0.03293000 Y=0.64540000 Z=0.64540000 -3: X=0.35460000 Y=0.03293000 Z=0.35460000 -3: X=0.96707000 Y=0.64540000 Z=0.35460000 -3: X=0.14540000 Y=0.46707000 Z=0.85460000 -3: X=0.53293000 Y=0.14540000 Z=0.14540000 -3: X=0.14540000 Y=0.53293000 Z=0.14540000 -3: X=0.96707000 Y=0.35460000 Z=0.64540000 -3: X=0.64540000 Y=0.96707000 Z=0.35460000 -3: X=0.85460000 Y=0.53293000 Z=0.85460000 -3: X=0.46707000 Y=0.85460000 Z=0.14540000 -3: X=0.35460000 Y=0.96707000 Z=0.64540000 -3: X=0.46707000 Y=0.14540000 Z=0.85460000 -3: X=0.64540000 Y=0.03293000 Z=0.64540000 -3: X=0.53293000 Y=0.85460000 Z=0.85460000 -3: X=0.14540000 Y=0.85460000 Z=0.46707000 -3: X=0.35460000 Y=0.35460000 Z=0.03293000 -3: X=0.85460000 Y=0.14540000 Z=0.46707000 -3: X=0.64540000 Y=0.64540000 Z=0.03293000 -3: X=0.14540000 Y=0.14540000 Z=0.53293000 -3: X=0.64540000 Y=0.35460000 Z=0.96707000 -3: X=0.85460000 Y=0.85460000 Z=0.53293000 -3: X=0.35460000 Y=0.64540000 Z=0.96707000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000