P LATTICE,NONEQUIV.ATOMS 4 84 P42/m MODE OF CALC=RELA unit=bohr 12.666834 12.666834 10.639158 90.000000 90.000000 90.000000 ATOM -1: X=0.26480000 Y=0.10800000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.73520000 Y=0.89200000 Z=0.00000000 -1: X=0.89200000 Y=0.26480000 Z=0.50000000 -1: X=0.10800000 Y=0.73520000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30990000 Y=0.59510000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.69010000 Y=0.40490000 Z=0.00000000 -2: X=0.40490000 Y=0.30990000 Z=0.50000000 -2: X=0.59510000 Y=0.69010000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.19800000 Y=0.40200000 Z=0.25500000 MULT= 8 ISPLIT=15 -3: X=0.80200000 Y=0.59800000 Z=0.74500000 -3: X=0.59800000 Y=0.19800000 Z=0.75500000 -3: X=0.40200000 Y=0.80200000 Z=0.24500000 -3: X=0.80200000 Y=0.59800000 Z=0.25500000 -3: X=0.19800000 Y=0.40200000 Z=0.74500000 -3: X=0.40200000 Y=0.80200000 Z=0.75500000 -3: X=0.59800000 Y=0.19800000 Z=0.24500000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -4: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000