P LATTICE,NONEQUIV.ATOMS 4 86 P42/n MODE OF CALC=RELA unit=bohr 20.154685 20.154685 10.001376 90.000000 90.000000 90.000000 ATOM -1: X=0.14220000 Y=0.66520000 Z=0.21950000 MULT= 8 ISPLIT= 8 -1: X=0.85780000 Y=0.33480000 Z=0.78050000 -1: X=0.33480000 Y=0.64220000 Z=0.71950000 -1: X=0.66520000 Y=0.35780000 Z=0.28050000 -1: X=0.35780000 Y=0.83480000 Z=0.21950000 -1: X=0.64220000 Y=0.16520000 Z=0.78050000 -1: X=0.16520000 Y=0.85780000 Z=0.71950000 -1: X=0.83480000 Y=0.14220000 Z=0.28050000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11200000 Y=0.22200000 Z=0.52680000 MULT= 8 ISPLIT= 8 -2: X=0.88800000 Y=0.77800000 Z=0.47320000 -2: X=0.77800000 Y=0.61200000 Z=0.02680000 -2: X=0.22200000 Y=0.38800000 Z=0.97320000 -2: X=0.38800000 Y=0.27800000 Z=0.52680000 -2: X=0.61200000 Y=0.72200000 Z=0.47320000 -2: X=0.72200000 Y=0.88800000 Z=0.02680000 -2: X=0.27800000 Y=0.11200000 Z=0.97320000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.53430000 Y=0.06940000 Z=0.26200000 MULT= 8 ISPLIT= 8 -3: X=0.46570000 Y=0.93060000 Z=0.73800000 -3: X=0.93060000 Y=0.03430000 Z=0.76200000 -3: X=0.06940000 Y=0.96570000 Z=0.23800000 -3: X=0.96570000 Y=0.43060000 Z=0.26200000 -3: X=0.03430000 Y=0.56940000 Z=0.73800000 -3: X=0.56940000 Y=0.46570000 Z=0.76200000 -3: X=0.43060000 Y=0.53430000 Z=0.23800000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.04260000 Y=0.21230000 Z=0.02700000 MULT= 8 ISPLIT= 8 -4: X=0.95740000 Y=0.78770000 Z=0.97300000 -4: X=0.78770000 Y=0.54260000 Z=0.52700000 -4: X=0.21230000 Y=0.45740000 Z=0.47300000 -4: X=0.45740000 Y=0.28770000 Z=0.02700000 -4: X=0.54260000 Y=0.71230000 Z=0.97300000 -4: X=0.71230000 Y=0.95740000 Z=0.52700000 -4: X=0.28770000 Y=0.04260000 Z=0.47300000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000