P LATTICE,NONEQUIV.ATOMS 7 84 P42/m MODE OF CALC=RELA unit=bohr 14.921278 14.921278 14.596245 90.000000 90.000000 90.000000 ATOM -1: X=0.31935000 Y=0.18264000 Z=0.23077000 MULT= 8 ISPLIT= 8 -1: X=0.68065000 Y=0.81736000 Z=0.76923000 -1: X=0.81736000 Y=0.31935000 Z=0.73077000 -1: X=0.18264000 Y=0.68065000 Z=0.26923000 -1: X=0.68065000 Y=0.81736000 Z=0.23077000 -1: X=0.31935000 Y=0.18264000 Z=0.76923000 -1: X=0.18264000 Y=0.68065000 Z=0.73077000 -1: X=0.81736000 Y=0.31935000 Z=0.26923000 Zr NPT= 781 R0=.000010000 RMT= 1.96 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28780000 Y=0.44060000 Z=0.30690000 MULT= 8 ISPLIT= 8 -2: X=0.71220000 Y=0.55940000 Z=0.69310000 -2: X=0.55940000 Y=0.28780000 Z=0.80690000 -2: X=0.44060000 Y=0.71220000 Z=0.19310000 -2: X=0.71220000 Y=0.55940000 Z=0.30690000 -2: X=0.28780000 Y=0.44060000 Z=0.69310000 -2: X=0.44060000 Y=0.71220000 Z=0.80690000 -2: X=0.55940000 Y=0.28780000 Z=0.19310000 F NPT= 781 R0=.000100000 RMT= 1.86 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06350000 Y=0.20380000 Z=0.21340000 MULT= 8 ISPLIT= 8 -3: X=0.93650000 Y=0.79620000 Z=0.78660000 -3: X=0.79620000 Y=0.06350000 Z=0.71340000 -3: X=0.20380000 Y=0.93650000 Z=0.28660000 -3: X=0.93650000 Y=0.79620000 Z=0.21340000 -3: X=0.06350000 Y=0.20380000 Z=0.78660000 -3: X=0.20380000 Y=0.93650000 Z=0.71340000 -3: X=0.79620000 Y=0.06350000 Z=0.28660000 F NPT= 781 R0=.000100000 RMT= 1.86 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18200000 Y=0.69430000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.81800000 Y=0.30570000 Z=0.00000000 -4: X=0.30570000 Y=0.18200000 Z=0.50000000 -4: X=0.69430000 Y=0.81800000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.86 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29220000 Y=0.32740000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.70780000 Y=0.67260000 Z=0.00000000 -5: X=0.67260000 Y=0.29220000 Z=0.50000000 -5: X=0.32740000 Y=0.70780000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.86 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33550000 Y=0.03910000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.66450000 Y=0.96090000 Z=0.00000000 -6: X=0.96090000 Y=0.33550000 Z=0.50000000 -6: X=0.03910000 Y=0.66450000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.86 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.50000000 Z=0.20260000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.50000000 Z=0.79740000 -7: X=0.50000000 Y=0.00000000 Z=0.70260000 -7: X=0.50000000 Y=0.00000000 Z=0.29740000 F NPT= 781 R0=.000100000 RMT= 1.86 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000