P LATTICE,NONEQUIV.ATOMS 8 86 P42/n MODE OF CALC=RELA unit=bohr 19.047684 19.047684 14.920900 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.41 Z: 19.00000 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=0.75000000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.25000000 K NPT= 781 R0=.000050000 RMT= 2.41 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.41 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11806000 Y=0.59436000 Z=0.03877000 MULT= 8 ISPLIT= 8 -4: X=0.88194000 Y=0.40564000 Z=0.96123000 -4: X=0.40564000 Y=0.61806000 Z=0.53877000 -4: X=0.59436000 Y=0.38194000 Z=0.46123000 -4: X=0.38194000 Y=0.90564000 Z=0.03877000 -4: X=0.61806000 Y=0.09436000 Z=0.96123000 -4: X=0.09436000 Y=0.88194000 Z=0.53877000 -4: X=0.90564000 Y=0.11806000 Z=0.46123000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02810000 Y=0.00370000 Z=0.34920000 MULT= 8 ISPLIT= 8 -5: X=0.97190000 Y=0.99630000 Z=0.65080000 -5: X=0.99630000 Y=0.52810000 Z=0.84920000 -5: X=0.00370000 Y=0.47190000 Z=0.15080000 -5: X=0.47190000 Y=0.49630000 Z=0.34920000 -5: X=0.52810000 Y=0.50370000 Z=0.65080000 -5: X=0.50370000 Y=0.97190000 Z=0.84920000 -5: X=0.49630000 Y=0.02810000 Z=0.15080000 O NPT= 781 R0=.000100000 RMT= 1.66 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 -6: X=0.23490000 Y=0.01090000 Z=0.60400000 MULT= 8 ISPLIT= 8 -6: X=0.76510000 Y=0.98910000 Z=0.39600000 -6: X=0.98910000 Y=0.73490000 Z=0.10400000 -6: X=0.01090000 Y=0.26510000 Z=0.89600000 -6: X=0.26510000 Y=0.48910000 Z=0.60400000 -6: X=0.73490000 Y=0.51090000 Z=0.39600000 -6: X=0.51090000 Y=0.76510000 Z=0.10400000 -6: X=0.48910000 Y=0.23490000 Z=0.89600000 F NPT= 781 R0=.000100000 RMT= 1.78 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=0.18860000 Y=0.60940000 Z=0.27490000 MULT= 8 ISPLIT= 8 -7: X=0.81140000 Y=0.39060000 Z=0.72510000 -7: X=0.39060000 Y=0.68860000 Z=0.77490000 -7: X=0.60940000 Y=0.31140000 Z=0.22510000 -7: X=0.31140000 Y=0.89060000 Z=0.27490000 -7: X=0.68860000 Y=0.10940000 Z=0.72510000 -7: X=0.10940000 Y=0.81140000 Z=0.77490000 -7: X=0.89060000 Y=0.18860000 Z=0.22510000 F NPT= 781 R0=.000100000 RMT= 1.78 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 -8: X=0.25650000 Y=0.06580000 Z=0.01350000 MULT= 8 ISPLIT= 8 -8: X=0.74350000 Y=0.93420000 Z=0.98650000 -8: X=0.93420000 Y=0.75650000 Z=0.51350000 -8: X=0.06580000 Y=0.24350000 Z=0.48650000 -8: X=0.24350000 Y=0.43420000 Z=0.01350000 -8: X=0.75650000 Y=0.56580000 Z=0.98650000 -8: X=0.56580000 Y=0.74350000 Z=0.51350000 -8: X=0.43420000 Y=0.25650000 Z=0.48650000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000